From 8f2a7e9fe4cb3e2d689003483cd84f9ffbc93866 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 1 Jul 2013 13:50:50 +0000 Subject: [PATCH 1/4] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10207 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/pair_coeff.html | 13 ++++++++++--- doc/pair_coeff.txt | 13 ++++++++++--- 2 files changed, 20 insertions(+), 6 deletions(-) diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html index 167dde226e..bdfe907ad4 100644 --- a/doc/pair_coeff.html +++ b/doc/pair_coeff.html @@ -96,10 +96,17 @@ directory specified by the LAMMPS_POTENTIALS environment variable. Thus if this is set to the potentials directory in the LAMMPS distro, then you can use those files from anywhere on your system, without copying them into your working directory. Environment variables are -set in different ways for different shells. For example, in tcsh, you -could type the following or put it in your .cshrc file: +set in different ways for different shells. Here are example settings +for

-
% setenv LAMMPS_POTENTIALS /home/users/plimpton/lammps/potentials 
+
csh, tcsh:
+% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials 
+

+
bash:
+% export LAMMPS_POTENTIALS=/path/to/lammps/potentials 
+

+
Windows:
+% set LAMMPS_POTENTIALS="C:\Path to LAMMPS\Potentials 
 

 

 
diff --git a/doc/pair_coeff.txt b/doc/pair_coeff.txt
index f9a95b143b..ae9eb7d5b2 100644
--- a/doc/pair_coeff.txt
+++ b/doc/pair_coeff.txt
@@ -93,10 +93,17 @@ directory specified by the LAMMPS_POTENTIALS environment variable.
 Thus if this is set to the potentials directory in the LAMMPS distro,
 then you can use those files from anywhere on your system, without
 copying them into your working directory.  Environment variables are
-set in different ways for different shells.  For example, in tcsh, you
-could type the following or put it in your .cshrc file:
+set in different ways for different shells.  Here are example settings
+for
 
-% setenv LAMMPS_POTENTIALS /home/users/plimpton/lammps/potentials :pre
+csh, tcsh:
+% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials :pre
+
+bash:
+% export LAMMPS_POTENTIALS=/path/to/lammps/potentials :pre
+
+Windows:
+% set LAMMPS_POTENTIALS="C:\Path to LAMMPS\Potentials :pre
 
 :line
 

From 4d3c9dfa9d009fb753a2c522fa4fecf4b0aea86f Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Mon, 1 Jul 2013 13:52:11 +0000
Subject: [PATCH 2/4] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10208
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Section_commands.html   | 12 ++++++------
 doc/Section_commands.txt    |  1 +
 doc/dihedral_fourier.html   |  2 +-
 doc/dihedral_fourier.txt    |  2 +-
 doc/pair_list.html          |  3 ++-
 doc/pair_list.txt           |  4 ++--
 doc/pair_nb3b_harmonic.html | 24 ++++++++++++++++++++++++
 doc/pair_nb3b_harmonic.txt  | 23 +++++++++++++++++++++++
 8 files changed, 60 insertions(+), 11 deletions(-)

diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index c61dac011c..0535753cc1 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -535,12 +535,12 @@ package.
 lj/sdk/coul/msm/omplj/sf/omplj/smooth/cudalj/smooth/omp
 lj/smooth/linear/omplj96/cut/cudalj96/cut/gpulj96/cut/omp
 lubricate/omplubricate/poly/ompmeam/spline/ompmorse/cuda
-morse/gpumorse/ompmorse/optperi/lps/omp
-peri/pmb/omprebo/ompresquared/gpuresquared/omp
-soft/ompsw/cudasw/omptable/gpu
-table/omptersoff/cudatersoff/omptersoff/table/omp
-tersoff/zbl/omptri/lj/ompyukawa/gpuyukawa/omp
-yukawa/colloid/gpuyukawa/colloid/omp 
+morse/gpumorse/ompmorse/optnb3b/harmonic/omp
+peri/lps/ompperi/pmb/omprebo/ompresquared/gpu
+resquared/ompsoft/ompsw/cudasw/omp
+table/gputable/omptersoff/cudatersoff/omp
+tersoff/table/omptersoff/zbl/omptri/lj/ompyukawa/gpu
+yukawa/ompyukawa/colloid/gpuyukawa/colloid/omp 
 
 
 

diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt
index 021d209e45..561a860d22 100644
--- a/doc/Section_commands.txt
+++ b/doc/Section_commands.txt
@@ -946,6 +946,7 @@ package"_Section_accelerate.html.
 "morse/gpu"_pair_morse.html,
 "morse/omp"_pair_morse.html,
 "morse/opt"_pair_morse.html,
+"nb3b/harmonic/omp"_pair_nb3b_harmonic.html,
 "peri/lps/omp"_pair_peri.html,
 "peri/pmb/omp"_pair_peri.html,
 "rebo/omp"_pair_airebo.html,
diff --git a/doc/dihedral_fourier.html b/doc/dihedral_fourier.html
index 4451e7fd6f..d7f24fd8dd 100644
--- a/doc/dihedral_fourier.html
+++ b/doc/dihedral_fourier.html
@@ -20,7 +20,7 @@
 
Examples:
 

 
dihedral_style fourier
-dihedral_coeff 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0 
+dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0 
 

 
Description:
 

diff --git a/doc/dihedral_fourier.txt b/doc/dihedral_fourier.txt
index c55d512374..8d404fbe93 100644
--- a/doc/dihedral_fourier.txt
+++ b/doc/dihedral_fourier.txt
@@ -16,7 +16,7 @@ dihedral_style fourier :pre
 [Examples:]
 
 dihedral_style fourier
-dihedral_coeff 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0 :pre
+dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0 :pre
 
 [Description:]
 
diff --git a/doc/pair_list.html b/doc/pair_list.html
index 94170784c5..b0981813f3 100644
--- a/doc/pair_list.html
+++ b/doc/pair_list.html
@@ -50,7 +50,8 @@ Morse and a harmonic potential.
 
  • empty lines will be ignored 
 
 
  • comment text starts with a '#' character 
-line syntax: ID1 ID2 style coeffs cutoff 
+
+
  • line syntax: ID1 ID2 style coeffs cutoff 
 
 
      ID1 = atom ID of first atom
   ID2 = atom ID of second atom
diff --git a/doc/pair_list.txt b/doc/pair_list.txt
index fd1f884c9d..fac4e41a15 100644
--- a/doc/pair_list.txt
+++ b/doc/pair_list.txt
@@ -44,8 +44,8 @@ The format of the list file is as follows:
 
 one line per pair of atoms :ulb,l
 empty lines will be ignored :l
-comment text starts with a '#' character 
-line syntax: ID1 ID2 style coeffs cutoff :l
+comment text starts with a '#' character :l
+line syntax: {ID1 ID2 style coeffs cutoff} :l
   ID1 = atom ID of first atom
   ID2 = atom ID of second atom
   style = style of interaction
diff --git a/doc/pair_nb3b_harmonic.html b/doc/pair_nb3b_harmonic.html
index 20de4e60d5..f5aafffcaf 100644
--- a/doc/pair_nb3b_harmonic.html
+++ b/doc/pair_nb3b_harmonic.html
@@ -11,6 +11,8 @@
 
 
    pair_style nb3b/harmonic command 
 
    
+
    pair_style nb3b/harmonic/omp command 
+
    
 
    Syntax:
 
    
 
    pair_style nb3b/harmonic 
@@ -89,6 +91,28 @@ simulation; LAMMPS ignores those entries.
 
    
 
    
 
+
    Styles with a cuda, gpu, omp, or opt suffix are functionally
+the same as the corresponding style without the suffix.  They have
+been optimized to run faster, depending on your available hardware, as
+discussed in Section_accelerate of the
+manual.  The accelerated styles take the same arguments and should
+produce the same results, except for round-off and precision issues.
+
    
+
    These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
+packages, respectively.  They are only enabled if LAMMPS was built with
+those packages.  See the Making LAMMPS
+section for more info.
+
    
+
    You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the -suffix command-line
+switch when you invoke LAMMPS, or you can
+use the suffix command in your input script.
+
    
+
    See Section_accelerate of the manual for
+more instructions on how to use the accelerated styles effectively.
+
    
+
    
+
 
    Restrictions: 
 
    
 
    This pair style can only be used if LAMMPS was built with the
diff --git a/doc/pair_nb3b_harmonic.txt b/doc/pair_nb3b_harmonic.txt
index ba6775c477..0a5aa90a4d 100644
--- a/doc/pair_nb3b_harmonic.txt
+++ b/doc/pair_nb3b_harmonic.txt
@@ -7,6 +7,7 @@
 :line
 
 pair_style nb3b/harmonic command :h3
+pair_style nb3b/harmonic/omp command :h3
 
 [Syntax:]
 
@@ -86,6 +87,28 @@ simulation; LAMMPS ignores those entries.
 
 :line
 
+Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally
+the same as the corresponding style without the suffix.  They have
+been optimized to run faster, depending on your available hardware, as
+discussed in "Section_accelerate"_Section_accelerate.html of the
+manual.  The accelerated styles take the same arguments and should
+produce the same results, except for round-off and precision issues.
+
+These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT
+packages, respectively.  They are only enabled if LAMMPS was built with
+those packages.  See the "Making LAMMPS"_Section_start.html#start_3
+section for more info.
+
+You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
+switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
+use the "suffix"_suffix.html command in your input script.
+
+See "Section_accelerate"_Section_accelerate.html of the manual for
+more instructions on how to use the accelerated styles effectively.
+
+:line
+
 [Restrictions:] 
  
 This pair style can only be used if LAMMPS was built with the

From da71a6b97383b1e8022e6dda976711216e0342e8 Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Mon, 1 Jul 2013 13:54:09 +0000
Subject: [PATCH 3/4] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10209
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 tools/msi2lmp/README                          |  141 -
 tools/msi2lmp/TriclinicModification.pdf       |  Bin 78328 -> 0 bytes
 tools/msi2lmp/biosym_frc_files/README         |    5 -
 tools/msi2lmp/biosym_frc_files/cff91.frc      | 4758 --------------
 tools/msi2lmp/biosym_frc_files/clayff.frc     |  154 -
 tools/msi2lmp/biosym_frc_files/cvff.frc       | 4716 --------------
 tools/msi2lmp/biosym_frc_files/cvff_aug.frc   | 5180 ---------------
 tools/msi2lmp/biosym_frc_files/pcff.frc       | 5581 -----------------
 tools/msi2lmp/biosym_frc_files/pcff.rlb       |    2 -
 .../biosym_frc_files/pcff_templates.dat       | 1927 ------
 tools/msi2lmp/src/CheckLists.c                |   41 -
 tools/msi2lmp/src/Forcefield.h                |   47 -
 tools/msi2lmp/src/GetParameters.c             | 1323 ----
 tools/msi2lmp/src/InitializeItems.c           |  125 -
 tools/msi2lmp/src/MakeLists.c                 |  783 ---
 tools/msi2lmp/src/Makefile                    |   37 -
 tools/msi2lmp/src/Msi2LMP2.h                  |  213 -
 tools/msi2lmp/src/ReadCarFile.c               |  217 -
 tools/msi2lmp/src/ReadFrcFile.c               |   88 -
 tools/msi2lmp/src/ReadMdfFile.c               |  425 --
 tools/msi2lmp/src/SearchAndFill.c             |  218 -
 tools/msi2lmp/src/WriteDataFile.c             |  316 -
 tools/msi2lmp/src/WriteDataFile01.c           |  332 -
 tools/msi2lmp/src/WriteDataFile05.c           |  352 --
 tools/msi2lmp/src/msi2lmp.c                   |  278 -
 tools/msi2lmp/test/correct/data.crambin       | 4727 --------------
 tools/msi2lmp/test/correct/data.nylon         |  898 ---
 tools/msi2lmp/test/correct/data.phen3_cff97   |  442 --
 tools/msi2lmp/test/crambin.car                |  649 --
 tools/msi2lmp/test/crambin.mdf                |  840 ---
 tools/msi2lmp/test/nylon.car                  |  124 -
 tools/msi2lmp/test/nylon.mdf                  |  142 -
 tools/msi2lmp/test/phen3_cff97.car            |   29 -
 tools/msi2lmp/test/phen3_cff97.mdf            |   57 -
 tools/msi2lmp/test/test.input                 |   27 -
 35 files changed, 35194 deletions(-)
 delete mode 100644 tools/msi2lmp/README
 delete mode 100644 tools/msi2lmp/TriclinicModification.pdf
 delete mode 100644 tools/msi2lmp/biosym_frc_files/README
 delete mode 100644 tools/msi2lmp/biosym_frc_files/cff91.frc
 delete mode 100644 tools/msi2lmp/biosym_frc_files/clayff.frc
 delete mode 100644 tools/msi2lmp/biosym_frc_files/cvff.frc
 delete mode 100644 tools/msi2lmp/biosym_frc_files/cvff_aug.frc
 delete mode 100644 tools/msi2lmp/biosym_frc_files/pcff.frc
 delete mode 100644 tools/msi2lmp/biosym_frc_files/pcff.rlb
 delete mode 100644 tools/msi2lmp/biosym_frc_files/pcff_templates.dat
 delete mode 100644 tools/msi2lmp/src/CheckLists.c
 delete mode 100644 tools/msi2lmp/src/Forcefield.h
 delete mode 100644 tools/msi2lmp/src/GetParameters.c
 delete mode 100644 tools/msi2lmp/src/InitializeItems.c
 delete mode 100644 tools/msi2lmp/src/MakeLists.c
 delete mode 100644 tools/msi2lmp/src/Makefile
 delete mode 100644 tools/msi2lmp/src/Msi2LMP2.h
 delete mode 100644 tools/msi2lmp/src/ReadCarFile.c
 delete mode 100644 tools/msi2lmp/src/ReadFrcFile.c
 delete mode 100644 tools/msi2lmp/src/ReadMdfFile.c
 delete mode 100644 tools/msi2lmp/src/SearchAndFill.c
 delete mode 100644 tools/msi2lmp/src/WriteDataFile.c
 delete mode 100644 tools/msi2lmp/src/WriteDataFile01.c
 delete mode 100644 tools/msi2lmp/src/WriteDataFile05.c
 delete mode 100644 tools/msi2lmp/src/msi2lmp.c
 delete mode 100644 tools/msi2lmp/test/correct/data.crambin
 delete mode 100644 tools/msi2lmp/test/correct/data.nylon
 delete mode 100644 tools/msi2lmp/test/correct/data.phen3_cff97
 delete mode 100644 tools/msi2lmp/test/crambin.car
 delete mode 100644 tools/msi2lmp/test/crambin.mdf
 delete mode 100644 tools/msi2lmp/test/nylon.car
 delete mode 100644 tools/msi2lmp/test/nylon.mdf
 delete mode 100644 tools/msi2lmp/test/phen3_cff97.car
 delete mode 100644 tools/msi2lmp/test/phen3_cff97.mdf
 delete mode 100644 tools/msi2lmp/test/test.input

diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README
deleted file mode 100644
index ac565ce47e..0000000000
--- a/tools/msi2lmp/README
+++ /dev/null
@@ -1,141 +0,0 @@
-Stephanie Teich-McGoldrick (Sandai) is the current maintainer
-of the msi2lmp tool.  She can be contacted at steichm at sandia.gov
-
-23 Sep 2011
-
-added support for triclinic boxes
-see msi2lmp/TriclinicModification.pdf doc for details
-
------------------------------
-
- msi2lmp V3.6 4/10/2005
-
- This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
- program to produce a LAMMPS data file.
-
- 1. Building msi2lmp3
-
-    Use the Makefile in the src directory. It is
-    currently set up for gcc. One will have to modify
-    it to use a different compiler.
-
- 2. Testing the program
-
-    There are three pairs (.car and .mdf) files in the
-    test directory: crambin, nylon and phen3_cff97. The
-    atom types in crambin and nylon are cvff (Class I) atom
-    types and those in phen3_cff97 are cff9x (Class II) atom types.
-    Two forcefield files, cvff.frc and cff91.frc, are needed
-    generate lammps data files for these three test files. To
-    run it you would:
-
-   % setenv BIOSYM_LIBRARY ../biosym_frc_files
-   % ../src/msi2lmp.exe nylon -class I -frc cvff > data.nylon
-   % ../src/msi2lmp.exe crambin -class I -frc cvff > data.crambin
-   % ../src/msi2lmp.exe phen3_cff97 -class II -frc cff91 > data.phen3_cff97
-
-   Three files should be generated: data.nylon, data.crambin
-   and data.phen3_cff97. These can be compared against 
-   data.x in the directory correct. If there are differences, 
-   first recompile the program with no optimization and try again.
-   If there are still differences, send email to jec@mayo.edu
-
-   Note: you will see many "Unable to find..." parameters messages
-         in the phen3_cff97 test case. Most of those parameters 
-         exist in cff95.frc, but not in cff91.frc
-
- 3. To run the program
-
-   The program is started by supplying information at the command prompt
-   according to the usage described below.  
-
-   USAGE: msi2lmp.exe ROOTNAME {-2001} {-print #} {-class #} {-frc FRC_FILE} 
-
-   -- msi2lmp.exe is the name of the executable
-   -- ROOTNAME is the base name of the .car and .mdf files
-   -- -2001
-         Output lammps files for LAMMPS version 2001 (F90 version)
-         The default is for LAMMPS 2005 (C++ version) 
-   -- -print 
-	 # is the print level  0 - silent except for error messages
-	                       1 - minimal (default)
-                               2 - verbose (usual for developing and
-                                   checking new data files for consistency)
-   -- -class 
-         # is the class of forcefield to use (I  = Class I e.g., CVFF)
-		  			     (II = Class II e.g., CFFx )
-      default is -class I
-
-   -- -frc   - specifies name of the forcefield file (e.g., cff91)
- 
-     If the name includes a hard wired directory (i.e., if the name
-     starts with . or /), then the name is used alone. Otherwise,
-     the program looks for the forcefield file in $BIOSYM_LIBRARY.
-     If $BIOSYM_LIBRARY is not set, then the current directory is 
-     used.
-
-     If the file name does not include a dot after the first
-     character, then .frc is appended to the name.
-
-     For example,  -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY
-                              or .)
-
-                   -frc cff/cff91 (assumes cff91.frc is in 
-                                   $BIOSYM_LIBRARY/cff or ./cff)
-
-                   -frc /usr/local/biosym/forcefields/cff95 (absolute
-                                                             location)
-
-     By default, the program uses $BIOSYM_LIBRARY/cvff.frc
-
-  -- the LAMMPS data file is written to ROOTNAME.lammps{01/05}
-     commentary is written to standard error.
-
-
-****************************************************************
-*
-* Msi2lmp3
-*
-* This is the third version of a program that generates a LAMMPS
-* data file based on the information in MSI .car (atom
-* coordinates), .mdf (molecular topology) and .frc (forcefield) 
-* files. The .car and .mdf files are specific to a molecular
-* system while the .frc file is specific to a forcefield version.
-* The only coherency needed between .frc and .car/.mdf files are
-* the atom types. 
-*
-* The first version was written by Steve Lustig at Dupont, but
-* required using Discover to derive internal coordinates and
-* forcefield parameters
-*
-* The second version was written by Michael Peachey while an
-* intern in the Cray Chemistry Applications Group managed
-* by John Carpenter. This version derived internal coordinates
-* from the mdf file and looked up parameters in the frc file
-* thus eliminating the need for Discover.
-*
-* The third version was written by John Carpenter to optimize
-* the performance of the program for large molecular systems
-* (the original  code for deriving atom numbers was quadratic in time)
-* and to make the program fully dynamic. The second version used
-* fixed dimension arrays for the internal coordinates.
-*
-* The current maintainer is only reluctantly doing so because John Mayo no longer
-* needs this code.
-*
-* V3.2 corresponds to adding code to MakeLists.c to gracefully deal with
-* systems that may only be molecules of 1 to 3 atoms. In V3.1, the values
-* for number_of_dihedrals, etc. could be unpredictable in these systems.
-*
-* V3.3 was generated in response to a strange error reading a MDF file generated by
-* Accelys' Materials Studio GUI. Simply rewriting the input part of ReadMdfFile.c 
-* seems to have fixed the problem.
-*
-* V3.4 and V3.5 are minor upgrades to fix bugs associated mostly with .car and .mdf files
-* written by Accelys' Materials Studio GUI.
-*
-* V3.6 outputs to LAMMPS 2005 (C++ version).
-*
-* Contact: Kelly L. Anderson, kelly.anderson@cantab.net
-* 
-* April 2005
diff --git a/tools/msi2lmp/TriclinicModification.pdf b/tools/msi2lmp/TriclinicModification.pdf
deleted file mode 100644
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zDdZn0f_fp(fNP+wFEs4}-!jAUZvq
zL}mre`*9|v5uy%7oS_BWG+zNAr36g|&+k7!y8FG@O-yp7adlhAY9OmG
zA>)_*J2c~gkwRZ@xB$Z~b1GLd3WU@Oj7h;dwkV_m-h;=o?GpV8;BceOTxQS)V*_)g
zl#?CbwUh4$P+nf&h$dc>ebk`p^rkzHjSyY$6G;0=K0TXUiQ5)+XYa%YcWT99cnzzn
zu5hEbg|MC|v*l8cFgr`6jfeK^*z6I16<
zGE@i)#N|L3H13$iJ%M9D&P&RIl#q5Va>4F72f6E6Er6X#zU1w+Py{vX1%!+6o6Dd;Z72i<%O}Qk&ENu-#_S=*WbZc
zkbeBgU%ia@g?enaiN2OV(rtVBG}^c@X3>ux-#50~wB7rQafZ`x4go)o-9UKE!Ke-jLoj>d01kDg821zlN-zTfBk2ayG86mS
zon&hq{Y&XG1Y^xJOtvqfAkR$Mm9qW
zZnc#-!8VpJMKW)S3eqQ?#^yqE{O2X?+RG#FJgFlvOgCJs-G6ZBQqfl=-(f`r17ViV
z+M{5#H4-6fW1UNk!WV`6slV1zyiqhMCGC=|dXh*kCHd6?dGp}P&Ouv;82Y#-GSYD+
zt;{tp6S0gv^;^yJt
zd8711F`S<~>mb6>@qV%uZVqLR{B9AF58~A_@ACo&G4k47bhjB|GI5mtvh;ZEV0^kB
zsX6^3TL7%1H7uLFW+?EpAU|I@sS?T4qqo3jwZ?xU&fD(wInkPzIm^?xeLr$g*!BJ9
zfc&5n>uhBDt+a|Q;)1mjHRWh4m~dqq0|t?u$*OF+3U2SZ(q;`t|$Xc>wxE^
zXQyV;T-_X1EPS2S4nC^>wRR$*Zt^GQ7*L4Wj|`i%(Q+te@29&YGjF5!eltXUD)*Xn
zEMWxWoXnh{j4?XA0!*NZQ0B6cDD#Hb|GW0FAhC=JAw
z8Yj^|Iyy=c>1dPYyeu}-gXB|rLEn5iwdD3=S)Cdo!M$A*5BROIIAa57Vz{IJIWO8w%z9v>zgX3bezX&Py&=?FYUxp+0)7e$U|(4G#H2A#Hg$%{K!=!0
zCE@pLLq*?diZ}qNw@OkY-;-LR2+ZfbCi!{41uc7GjX##ok0NAPHWebj;Hqe1YE
zkyP6ZQpFVnjoxv4@%D^7KL&tr6j)T1nOi_Qtl%ZoaBaLuQT4cSxj*NL`IEermYhDh
zx0atcMr9Pjna#Oo<=ocMK;xa6Ski;7LRFKB4S&K$Yazpc=gJ>#Zj$y&e6-GI~xaesp(O;*5Ee33ufK?^}5`VW9~^?n)u=!*|Oz;XKyvD
zF|lMjgWN{=W&Pa+E*ez*Zgnq`3VGPnilztNIDzh|P%reep5bM@!8@Hj5Ql=yn&Lrf{RlBq6Nkj
zPd|41SwOh+;Y>rW;$b>!GO=#q!(>!RNsW)%^Ayr;9+O(1oo|ts;e%~os3Yi3K26W+
zSOh$_p;VUrp4vocf7ldYJxV0>ZlIoqI8k2nONSCCfh~y_t}Y6N?&?V?D@XG^HP06l
zNPzAVKV5>5xV*iVnA~>_mh$FW4=;Pr!`?X@`BqYrkJ{0-XENI@7DWtqHX$62kjW=
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zFtzhYTtzQ1E{inzwS>OUt;hocp6sEm2>JERx0uSS-*?5SP$A4A8=OJ6
znW`M^r#;hz#4Ta$jl1pHSIy_=D2`ZE7brbuCV{1m*hhch0Huu}mw`gEgKC8N{t=xJ
ziv`AhiU+}6?V!3mcv)$((I6DJQE-pGPJ&y-6VIkkuOsz(8;x-K?5?^&tay%o@9owZ5v%9W9wwLKL2NgUjM%S`V&P;kjb8PGhNw@=4T&^
zVC&a64sR-Dh}f%iZ-1`c9r`nT?e+Ic@#BP|ImG
z>Qnn)pQqpcvj0s}IJNy3MFCqo{r`cY@Lz7rd3wSx<(c1AtNH#eEdAe%+(g<#PP4#{jKrBj+IpbsA>Z4VtFukV0XX(bvH9-
zS5JVNl#C=+C&$vm^`Ab!RaV%wENziCJjzH}tUeER8hdU4mI#BkF>|uD{FgQK)X%2`
z5B7hc-^3nvWm}{($^~WR3eZJ4Tl{12oAkmiB>)CuwSllz>w!Qp90bw_0@<+de=L8~
zF#c`y-)GbSz|Qf{UHm=gUt%`4uGsSSe1EIZh`YJkpqv4Gzo<8-#1lJ9q${@GI(Fe$
zs)(91%EAqa)r#T!Tc$=5D-q+0awdSD4v97RtBrN46jn(F06kqg7Q}k{Ok2_Nfjf4K
zE&%B1im?Xb;%Z6)zfl6{FY3rY3Pc{xmR8tf0EH4@<&pk=0bo!lR;tJf@C$>(_z~Ff
zIeh_~{>Fe{#A%`WGZ;3=PfOXK!LW_fBXAZ2^CQmp1ww$J^K*c}kkdFl(-+DQhhzP9
z2IGSQPlc7vU@(3l|M|W^2=*SIvjZZar>vnfeL)cLDShWG27>_4+W`@PQS4uc*2LWT#?zz4&Fh4dN&e&mvtoX3E@eBrn{pl;L9T*z~XY8;ZI1Q&W
z7#zlT%3eByfx$r79~kyzoZlPP?vzt^t}h7o$C|+q*!eYs!F-_e7#|-PnVGigJNmX=Y5aGPLIKvHADHK!1HrpBjfbwp0R_$q5S9f3xmV{h$|SJ
zA9j9T7(e)r*o8w8fA|lJ{o#8!42*p^pIr+ah6Vq`{zG3l=zJW&u^TxbYgp_LKV#4S
zALks4ohFwve!*h!f7`FCvze`fr8B{464bQy#HK4OQ&Izkas@!J-aAc8@=jJL0Cx3%
zT}uHB076z^ONfP~g}H?#(h7-0AP^t~0*W+)SeYRa=0LEO2*Lks0x This is the class II cff91 forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 1.0   1    atom_types				cff91
- 1.0   1    equivalence				cff91
- 1.0   1    quartic_bond			cff91
- 1.0   1    quartic_angle			cff91
- 1.0   1    bond-bond				cff91
- 1.0   1    bond-angle				cff91
- 1.0   1    torsion_3				cff91
- 1.0   1    angle-angle-torsion_1		cff91
- 1.0   1    end_bond-torsion_3			cff91
- 1.0   1    middle_bond-torsion_3		cff91
- 1.0   1    angle-torsion_3			cff91
- 1.0   1    torsion-torsion_1	                cff91
- 2.0   2    wilson_out_of_plane			cff91   cff91_auto
- 1.0   1    angle-angle				cff91
- 1.0   1    bond-bond_1_3		     	cff91
- 2.0   2    auto_equivalence                    cff91_auto
- 2.0   2    quadratic_bond                      cff91_auto
- 2.0   2    quadratic_angle                     cff91_auto
- 2.0   2    torsion_1                           cff91_auto
- 2.0   2    nonbond(9-6)			cff91      
- 2.0   2    bond_increments                     cff91      
-
-
-
-
-#atom_types	cff91
-
-> Atom type definitions for any variant of cff91
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver  Ref  Type    Mass      Element  Connection   Comment
-!---- ---  ----  ----------  -------  -----------------------------------------
- 1.0   1    c    12.01115    C             4       generic SP3 carbon
- 1.0   1    c3   12.01115    C             4       sp3 carbon with 3 hHs 1 heavy
- 1.0   1    c2   12.01115    C             4       sp3 carbon with 2 H's, 2 Heavy's
- 1.0   1    co   12.01115    C             4       sp3 carbon in acetals
- 1.0   1    c3m  12.01115    C             4       sp3 carbon in 3-membered ring
- 1.0   1    c4m  12.01115    C             4       sp3 carbon in 4-membered ring
- 2.0   1    coh  12.01115    C             4       sp3 carbon in acetals with hydrogen
- 2.0   2    c3h  12.01115    C             4       sp3 carbon in 3-membered ring with hydrogens
- 2.0   2    c4h  12.01115    C             4       sp3 carbon in 4-membered ring with hydrogens
- 1.0   1    c1   12.01115    C             4       sp3 carbon with 1 H 3 heavies
- 1.0   1    ca   12.01115    C             4       general amino acid alpha carbon (sp3)
- 1.0   1    cg   12.01115    C             4       sp3 alpha carbon in glycine
- 1.0   1    c=   12.01115    C             3       non aromatic end doubly bonded carbon
- 2.0   3    c=1  12.01115    C             3       non aromatic, next to end doubly bonded carbon
- 2.0   3    c=2  12.01115    C             3       non aromatic doubly bonded carbon
- 2.0   4    c*   12.01115    C             3       carbon in carbonyl  group,   non_amides
- 1.0   1    c"   12.01115    C             3       carbon in carbonyl  group,   non_amides
- 1.0   1    c'   12.01115    C             3       carbon in carbonyl  group of amides
- 1.0   1    cp   12.01115    C             3       sp2 aromatic carbon
- 1.0   1    c5   12.01115    C             3       sp2 aromatic carbon in 5-membered ring
- 1.0   1    c-   12.01115    C             3       C in charged carboxylate
- 1.0   1    cr   12.01115    C             3       C in neutral arginine
- 1.0   1    c+   12.01115    C             3       C in guanidinium group
- 1.0   1    cs   12.01115    C             3       sp2 aromatic carbon in 5 membered ring next to S
- 1.0   1    ci   12.01115    C             3       sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0   1    ct   12.01115    C             2       sp carbon   involved in a triple bond
- 2.0   6    ct2  12.01115    C             2       sp carbon    in CO2
- 1.0   1    na   14.00670    N             3       sp3 nitrogen in amines
- 1.0   1    n3m  14.00670    N             3       sp3 nitrogen in 3- membered ring
- 1.0   1    n4m  14.00670    N             3       sp3 nitrogen in 4- membered ring
- 2.0   2    n3n  14.00670    N             3       sp2 nitrogen in 3- membered ring
- 2.0   2    n4n  14.00670    N             3       sp2 nitrogen in 4- membered ring
- 1.0   1    nb   14.00670    N             3       sp2 nitrogen in aromatic amines
- 1.0   1    nn   14.00670    N             3       sp2 nitrogen in aromatic amines
- 1.0   1    n    14.00670    N             3       generic sp2 nitrogen (in amids))
- 1.0   1    np   14.00670    N             2       sp2 nitrogen in 5- or 6- membered ring
- 2.0   2    npc  14.00670    N             3       sp2 nitrogen in 5- or 6- membered ring  bonded to a heavy atom
- 1.0   1    nh   14.00670    N             3       sp2 nitrogen in 5-or 6-  membered ring  with  hydrogen attached
- 2.0   2    nho  14.00670    N             3       sp2 nitrogen in 6-  membered ring next to a carbonyl group and with a hydrogen
- 2.0   2    nh+  14.00670    N             3       protonated  nitrogen in 6- membered ring  with  hydrogen attached
- 1.0   1    n+   14.00670    N             4       sp3 nitrogen in protonated amines
- 1.0   1    n4   14.00670    N             4       sp3 nitrogen in protonated amines
- 1.0   1    nr   14.00670    N             3       sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0   1    n=   14.00670    N             2       non aromatic end doubly bonded nitrogen
- 2.0   3    n=1  14.00670    N             2       non aromatic, next to end doubly bonded carbon
- 2.0   3    n=2  14.00670    N             2       non aromatic doubly bonded nitrogen            
- 1.0   1    ni   14.00670    N             3       nitrogen in charged imidazole ring
- 1.0   1    n1   14.00670    N             3       sp2 nitrogen in charged arginine
- 1.0   1    n2   14.00670    N             3       sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 
- 1.0   1    nt   14.00670    N             1       sp nitrogen involved in a triple bond
- 1.0   1    nz   14.00670    N             1       sp nitrogen in N2
- 1.0   1    o    15.99940    O             2       generic SP3 oxygen
- 1.0   1    oh   15.99940    O             2       oxygen bonded to hydrogen
- 1.0   1    oc   15.99940    O             2       sp3 oxygen  in ether or acetals
- 1.0   1    oe   15.99940    O             2       sp3 oxygen  in ester
- 1.0   1    o3e  15.99940    O             2       sp3 oxygen  in three membered ring
- 1.0   1    o4e  15.99940    O             2       sp3 oxygen  in  four  membered ring
- 1.0   1    o'   15.99940    O             1       oxygen in carbonyl group
- 1.0   1    op   15.99940    O             2       sp2 aromatic in 5 membered ring 
- 1.0   1    o*   15.99940    O             2       oxygen in water
- 1.0   1    o-   15.99940    O             1       partial double oxygen bonded to something then bonded to another 
-!                                                  partial double oxygen
- 1.0   1    h    1.007970    H             1       generic hydrogen bound to C, Si,or H    
- 1.0   1    h*   1.007970    H             1       hydrogen bonded to nitrogen, Oxygen
- 1.0   1    h+   1.007970    H             1       charged hydrogen in cations
- 1.0   1    hs   1.007970    H             1       hydrogen bonded to sulfur  
- 1.0   1    hc   1.007970    H             1       hydrogen bonded to carbon  
- 1.0   1    hp   1.007970    H             1       hydrogen bonded to phosphorus 
- 1.0   1    ho   1.007970    H             1       hydrogen bonded to oxygen
- 1.0   1    hn   1.007970    H             1       hydrogen bonded to nitrogen 
- 1.0   1    hi   1.007970    H             1       Hydrogen in charged imidazole ring
- 1.0   1    hw   1.007970    H             1       hydrogen in water
- 1.0   1    dw   2.014000    D             1       deuterium in heivy water    
- 1.0   1    s    32.06400    S             2       sp3 sulfur
- 1.0   1    sc   32.06400    S             2       sp3 sulfur in methionines (C-S-C) group
- 2.0   2    s3e  32.06400    S             2       sulfur  in three membered ring
- 2.0   2    s4e  32.06400    S             2       sulfur  in four membered ring
- 1.0   1    s1   32.06400    S             2       sp3 sulfur involved in (S-S) group of disulfides
- 1.0   1    sh   32.06400    S             2       sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) 
- 1.0   1    sp   32.06400    S             2       sulfur in an aromatic ring (e.g. thiophene)
- 1.0   1    s'   32.06400    S             1       S in thioketone group
- 1.0   1    s-   32.06400    S             1       partial double sulfur bonded to something then bonded to  another
-!                                                  partial double  oxygen or sulfur      
- 1.0   1    p    30.97380    P             4       general phosphorous atom
- 1.0   1    si   28.08600    Si            4       silicon atom
- 1.0   1    ca+  40.08000    Ca            1       calcium ion  
- 1.0   1    f    18.99840    F             1       fluorine  atom  
- 1.0   1    cl   35.45300    Cl            1       chlorine atom
- 1.0   1    Cl   35.45300    Cl            1       chlorine ion
- 1.0   1    br   79.90900    Br            1       bromine atom
- 1.0   1    Br   79.90900    Br            1       bromine ion
- 1.0   1    i    126.9044    I             1       iodine atom
- 1.0   1    Na   22.98980    Na            1       sodium ion
- 1.0   1    lp   1.000000    L             1       lone pair
- 1.0   1    ar   39.94800    Ar            0       Argon atom        
-
-
-#equivalence	cff91
-
-
-!		         	  Equivalences
-!                 -----------------------------------------
-!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
-!---- ---   ----  ----     ----    -----    -------    ----
- 1.0   1    h     h        h        h        h         h   
- 1.0   1    hs    h        h        h        h         h  
- 1.0   1    hc    h        h        h        h         h   
- 1.0   1    hp    h        h        h        h         h   
- 1.0   1    h*    h*       h*       h*       h*        h*  
- 1.0   1    hn    h*       h*       h*       h*        h*  
- 1.0   1    hi    h*       hi       h*       h*        h*  
- 1.0   1    ho    h*       h*       h*       h*        h*  
- 1.0   1    hw    h*       h*       h*       h*        h*  
- 1.0   1    h+    h+       h+       h+       h+        h+
- 1.0   1    dw    h*       h*       h*       h*        h*
- 1.0   1    c     c        c        c        c         c    
- 1.0   1    c3    c        c        c        c         c   
- 1.0   1    c2    c        c        c        c         c   
- 1.0   1    co    c        c        c        c         c    
- 1.0   1    c3m   c        c        c        c         c   
- 1.0   1    c4m   c        c        c        c         c   
- 2.0   2    coh   c        c        c        c         c    
- 2.0   2    c3h   c        c        c        c         c   
- 2.0   2    c4h   c        c        c        c         c   
- 1.0   1    c1    c        c        c        c         c   
- 1.0   1    ca    c        c        c        c         c   
- 1.0   1    cg    c        c        c        c         c   
- 1.0   1    c=    c=       c=       c=       c=        c=  
- 2.0   3    c=1   c=       c=1      c=       c=1       c=  
- 2.0   3    c=2   c=       c=2      c=       c=2       c=  
- 2.0   4    c*    c*       c*       c*       c*        c*  
- 2.0   4    c"    c*       c*       c*       c*        c*  
- 1.0   1    c'    c'       c'       c'       c'        c'  
- 1.0   1    cp    cp       cp       cp       cp        cp  
- 1.0   1    c5    cp       cp       cp       cp        cp  
- 1.0   1    cs    cp       cp       cp       cp        cp  
- 1.0   1    ci    cp       cp       cp       cp        cp  
- 1.0   1    cr    cr       cr       cr       cr        cr  
- 1.0   1    c+    c+       c+       c+       c+        c+  
- 1.0   1    c-    c-       c-       c-       c-        c-
- 2.0   7    ct    c=       ct       ct       ct        ct
- 2.0   6    ct2   c=       ct2      ct2      ct2       ct2
- 1.0   1    n     n        n        n        n         n   
- 2.0   2    n3n   n        n        n        n         n   
- 2.0   2    n4n   n        n        n        n         n   
- 1.0   1    na    na       na       na       na        na
- 1.0   1    n3m   na       na       na       na        na
- 1.0   1    n4m   na       na       na       na        na
- 1.0   1    nn    nn       nn       nn       nn        nn
- 1.0   1    nb    nn       nn       nn       nn        nn
- 1.0   1    n+    n+       n+       n+       n+        n+  
- 1.0   1    n4    n+       n+       n+       n+        n+  
- 1.0   1    np    np       np       np       np        np  
- 2.0   2    npc   nh       nh       nh       nh        nh  
- 1.0   1    nh    nh       nh       nh       nh        nh  
- 2.0   2    nho   nh       nh       nh       nh        nh  
- 2.0   2    nh+   nh       nh+      nh       nh        nh  
- 1.0   1    nr    nr       nr       nr       nr        nr  
- 1.0   1    n2    nr       nr       nr       nr        nr  
- 1.0   1    n=    n=       n=       n=       n=        n=  
- 1.0   1    n=1   n=       n=1      n=       n=1       n=  
- 1.0   1    n=2   n=       n=2      n=       n=2       n=  
- 1.0   1    n1    nr       nr       nr       nr        nr   
- 1.0   1    ni    nh       nh       nh       nh        nh
- 2.0   5    nt    n=       nt       nt       nt        nt
- 1.0  10    nz    n=       nz       nz       nz        nz
- 1.0   1    o'    o'       o'       o'       o'        o'  
- 1.0   1    op    op       op       op       op        op  
- 1.0   1    o     o        o        o        o         o
- 1.0   1    oc    o        o        o        o         o 
- 1.0   1    oe    o        o        o        o         o 
- 1.0   1    o3e   o        o        o        o         o
- 1.0   1    o4e   o        o        o        o         o
- 1.0   1    o-    o-       o-       o-       o-        o-  
- 1.0   1    o*    o*       o*       o*       o*        o*  
- 1.0   1    oh    o        o        o        o         o   
- 1.0   1    s     s        s        s        s         s   
- 1.0   1    sc    s        s        s        s         s   
- 2.0   2    s3e   s        s        s        s         s   
- 2.0   2    s4e   s        s        s        s         s   
- 1.0   1    s1    s        s        s        s         s   
- 1.0   1    sh    s        s        s        s         s  
- 1.0   1    sp    sp       sp       sp       sp        sp  
- 1.0  11    s'    sp       s'       s'       s'        s'  
- 1.0  11    s-    sp       s-       s-       s-        s-  
- 1.0   1    p     p        p        p        p         p    
- 1.0   1    pz    p        p        p        p         p
- 1.0   1    f     f        f        f        f         f
- 1.0   1    i     i        i        i        i         i  
- 1.0   1    cl    cl       cl       cl       cl        cl 
- 1.0   1    br    br       br       br       br        br   
- 1.0   1    si    si       si       si       si        si 
- 1.0   1    sz    sz       sz       sz       sz        sz 
- 1.0   1    nu    nu       nu       nu       nu        nu
- 1.0   1    Cl    Cl       Cl       Cl       Cl        Cl 
- 1.0   1    Br    Br       Br       Br       Br        Br
- 1.0   1    Na    Na       Na       Na       Na        Na 
- 1.0   1    ar    ar       ar       ar       ar        ar 
- 2.0   9    ca+   ca+      ca+      ca+      ca+       ca+
-
-
-
-
-#auto_equivalence	cff91_auto
-
-!		         	  Equivalences
-!                 -----------------------------------------                       
-!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
-!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
- 2.0   2    h     h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0   2    d     h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0   2    hc    h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0   2    hn    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0   2    ho    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0   2    hp    h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0   2    hs    h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0   2    h*    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0   2    hw    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0   2    hi    h*    hi    h_       h_       h_        h_        h_           h_       h_
- 2.0   2    h+    h+    h+    h_       h_       h_        h_        h_           h_       h_
- 2.0   2    dw    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0   2    c     c     c     c_       c_       c_        c_        c_           c_       c_ 
- 2.0   2    cg    c     c     c_       c_       c_        c_        c_           c_       c_   
- 2.0   2    ca    c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0   2    c3    c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0   2    cn    c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0   2    c2    c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0   2    c1    c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0   2    co    c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0   2    c3m   c     c     c3m_     c3m_     c3m_      c_        c_           c_       c_
- 2.0   2    c4m   c     c     c4m_     c4m_     c4m_      c_        c_           c_       c_
- 2.0   2    coh   c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0   2    c3h   c     c     c3m_     c3m_     c3m_      c_        c_           c_       c_
- 2.0   2    c4h   c     c     c4m_     c4m_     c4m_      c_        c_           c_       c_
- 2.0   2    cp    cp    cp    cp_      c_       cp_       c_        cp_          c_       cp_ 
- 2.0   2    c5    cp    cp    cp_      c_       cp_       c_        cp_          c_       cp_
- 2.0   2    cs    cp    cp    cp_      c_       cp_       c_        cp_          c_       cp_
- 2.0   2    ci    cp    ci    cp_      c_       cp_       c_        cp_          c_       cp_
- 2.0   4    c*    c*    c*    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0   4    c"    c*    c*    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0   2    c'    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0   2    cr    cr    cr    cr_      c_       c'_       c_        c=_3         c_       c'_
- 2.0   2    c-    c-    c-    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0   2    c+    c+    c+    cr_      c_       c'_       c_        c+_          c_       c'_
- 2.0   2    c=    c=    c=    c=_3     c_       c=_       c_        c=_3         c_       c=_
- 2.0   2    c=1   c=    c=    c=_1     c_       c=_       c_        c=_1         c_       c=_
- 2.0   2    c=2   c=    c=    c=_2     c_       c=_       c_        c=_2         c_       c=_
- 2.0   7    ct    c=    ct    ct_      c_       ct_       c_        ct_          c_       ct_
- 2.0   6    ct2   c=    ct    ct2_     c_       ct2_      c_        ct_          c_       ct_
- 2.0   2    na    na    na    na_      n_       na_       n_        na_          n_       na_
- 2.0   2    n3m   na    na    n3m_     n3m_     n3m_      n_        na_          n_       na_
- 2.0   2    n4m   na    na    n4m_     n4m_     n4m_      n_        na_          n_       na_
- 2.0   2    np    np    np    np_      n_       np_       n_        np_          n_       np_
- 2.0   2    npc   nh    nh    np_      n_       np_       n_        np_          n_       np_
- 2.0   2    nh    nh    nh    np_      n_       np_       n_        np_          n_       np_
- 2.0   2    nho   nh    nh    np_      n_       np_       n_        np_          n_       np_
- 2.0   2    nh+   nh    nh+   np_      n_       np_       n_        np_          n_       np_
- 2.0   2    ni    nh    nh    np_      n_       np_       n_        np_          n_       np_
- 2.0   2    nn    nn    nn    na_      n_       n_        n_        n_           n_       n_
- 2.0   2    nb    nn    nn    np_      n_       n_        n_        n_           n_       n_
- 2.0   2    n+    n+    n+    n+_      n_       na_       n_        na_          n_       na_
- 2.0   2    n4    n+    n+    n+_      n_       na_       n_        na_          n_       na_
- 2.0   2    n     n     n     n_       n_       n_        n_        n_           n_       n_
- 2.0   2    n3n   n     n     n3m_     n3m_     n3m_      n_        n3n_         n_       n_
- 2.0   2    n4n   n     n     n4m_     n4m_     n4m_      n_        n_           n_       n_
- 2.0   2    nr    nr    nr    n_       n_       n_        n_        n_           n_       nr_
- 2.0   2    n2    nr    nr    n_       n_       n_        n_        n_           n_       nr_
- 2.0   2    n1    nr    nr    n_       n_       n_        n_        n_           n_       nr_
- 2.0   2    n=    n=    n=    n=_3     n_       n_        n_        n=_3         n_       n=_
- 2.0   2    n=1   n=    n=    n=_1     n_       n_        n_        n=_1         n_       n=_
- 2.0   2    n=2   n=    n=    n=_2     n_       n_        n_        n=_2         n_       n=_
- 2.0   2    nt    nt    nt    nt_      n_       nt_       n_        nt_          n_       nt_
- 2.0   2    nz    nz    nz    nz_      n_       nz_       n_        nz_          n_       nz_
- 2.0   2    o     o     o     o_       o_       o_        o_        o_           o_       o_
- 2.0   2    o*    o*    o*    o_       o_       o*_       o_        o_           o_       o_
- 2.0   2    oh    o     o     o_       o_       o_        o_        o_           o_       o_
- 2.0   2    oc    o     o     o_       o_       o_        o_        o_           o_       o_
- 2.0   2    oe    o     o     o_       o_       o_        o_        o_           o_       o_
- 2.0   2    o3e   o     o     o3e_     o3e_     o3e_      o_        o_           o_       o_
- 2.0   2    o4e   o     o     o4e_     o4e_     o4e_      o_        o_           o_       o_
- 2.0   2    op    op    op    op_      o_       op_       o_        o_           o_       op_
- 2.0   2    o'    o'    o'    o'_      o'_      o_        o_        o_           o_       o_ 
- 2.0   2    o-    o-    o-    o-_      o'_      o_        o_        o_           o_       o_ 
- 2.0   2    s     s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0   2    s'    s     s'    s'_      s'_      s_        s_        s_           s_       s_ 
- 2.0   2    s-    s     s-    s-_      s'_      s_        s_        s_           s_       s_ 
- 2.0   2    sc    s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0   2    s3e   s     s     s3e_     s3e_     s3e_      s_        s_           s_       s_
- 2.0   2    s4e   s     s     s4e_     s4e_     s4e_      s_        s_           s_       s_
- 2.0   2    s1    s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0   2    sh    s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0   2    sp    sp    sp    sp_      s_       sp_       s_        sp_          s_       sp_
- 2.0   2    p     p     p     p_       p_       p_        p_        p_           p_       p_
- 2.0   2    pz    p     p     p_       p_       p_        p_        p_           p_       p_
- 2.0   2    f     f     f     f_       f_       f_        f_        f_           f_       f_
- 2.0   2    i     i     i     i_       f_       i_        i_        i_           i_       i_
- 2.0   2    cl    cl    cl    cl_      f_       cl_       cl_       cl_          cl_      cl_
- 2.0   2    br    br    br    br_      f_       br_       br_       br_          br_      br_
- 2.0   2    si    si    si    si_      si_      si_       si_       si_          si_      si_
- 2.0   2    sz    sz    sz    sz_      sz_      sz_       sz_       sz_          sz_      sz_
- 2.0   2    nu    nu    nu    nu_      nu_      nu_       nu_       nu_          nu_      nu_ 
- 2.0   2    Cl    Cl    Cl    Cl_      Cl_      Cl_       Cl_       Cl_          Cl_      Cl_
- 2.0   2    Br    Br    Br    Br_      Br_      Br_       Br_       Br_          Br_      Br_
- 2.0   2    Na    Na    Na    Na_      Na_      Na_       Na_       Na_          Na_      Na_
- 2.0   2    ar    ar    ar    ar_      ar_      ar_       ar_       ar_          ar_      ar_
- 2.0   9    ca+   ca+   ca+   ca+_     ca+_     ca+_      ca+_      ca+_         ca+_     ca+_
-
-
-
-
-
-#quartic_bond	cff91
-
-> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4
-
-!Ver  Ref     I     J          R0         K2          K3          K4
-!---- ---    ----  ----     -------    --------   ---------    --------
- 1.0   1     c     h         1.1010    341.0000   -691.8900    844.6000
- 1.0   1     c     c         1.5330    299.6700   -501.7700    679.8100
- 1.0   1     c=    c=        1.3521    545.2663  -1005.6330   1225.7415
- 2.0   3     c=    c=1       1.3521    545.2663  -1005.6330   1225.7415
- 2.0   3     c=    c=2       1.3521    545.2663  -1005.6330   1225.7415
- 1.0   1     c     c=        1.5060    312.3517   -582.1861    339.8971
- 2.0   3     c     c=1       1.5060    312.3517   -582.1861    339.8971
- 2.0   3     c     c=2       1.5060    312.3517   -582.1861    339.8971
- 1.0   1     c=    h         1.0883    365.7679   -725.5404    781.6621
- 2.0   3     c=1   h         1.0883    365.7679   -725.5404    781.6621
- 2.0   3     c=2   h         1.0883    365.7679   -725.5404    781.6621
- 1.0   1     c     o         1.4200    400.3954   -835.1951   1313.0142
- 1.0   1     h*    o         0.9650    532.5062  -1282.9050   2004.7658
- 1.0   1     c     na        1.4570    365.8052   -699.6368    998.4842
- 1.0   1     h*    na        1.0060    466.7400  -1073.6018   1251.1056
- 1.0   1     c     s         1.8230    225.2768   -327.7057    488.9722
- 1.0   1     h     s         1.3261    275.1123   -531.3181    562.9630
- 1.0   1     s     s         2.0559    197.6560   -196.1366    644.4103
- 1.0   4     c     c*        1.5140    312.3719   -465.8290    473.8300
- 1.0   4     c*    h         1.1220    304.8631   -623.3705    700.2828
- 1.0   4     c*    o'        1.2160    823.7948  -1878.7940   2303.5311
- 1.0   4     c*    o         1.3649    368.7309   -832.4784   1274.0231
- 1.0   1     c'    o'        1.2195    820.7018  -1875.1000   2303.7600
- 1.0   1     c'    n         1.4160    359.1591   -558.4730   1146.3810
- 1.0   1     c     c'        1.5202    253.7067   -423.0370    396.9000
- 1.0   1     c     n         1.4520    327.1657   -547.8990    526.5000
- 1.0   1     h*    n         1.0100    462.7500  -1053.6300   1545.7570
- 1.0   1     c'    h         1.1110    325.5717   -632.1990    726.0003
- 1.0   1     cp    cp        1.4314    356.0904   -627.6179   1327.6345
- 1.0   1     cp    h         1.0862    377.7644   -803.4526    894.3173
- 1.0   1     cp    np        1.3485    508.8587   -977.6914   1772.5134
- 1.0   1     np    np        1.3121    513.0111   -873.6366   1634.3437
- 1.0   1     h*    nh        1.0053    463.9230  -1050.8070   1284.7262
- 1.1   1     hi    nh        1.0053    463.9230  -1050.8070   1284.7262
- 1.0   1     cp    nh        1.3749    477.5202   -848.5592   1022.3909
- 1.0   1     nh    np        1.3204    646.7598  -1639.8800   6799.7099
- 1.0   1     cp    op        1.3597    547.5169   -834.0665    544.3090
- 1.0   1     cp    sp        1.7053    364.2568   -457.7758    291.1498
- 1.0   1     cp    o         1.3768    428.8798   -738.2351   1114.9655
- 1.0   1     c     cp        1.5010    321.9021   -521.8208    572.1628
- 1.0   1     cp    nn        1.3912    447.0438   -784.5346    886.1671
- 1.0   1     h*    nn        1.0012    465.8608  -1066.2360   1496.5647
- 1.0   1     h+    n+        1.0119    448.6300   -963.1917   1248.4000
- 1.0   1     c     n+        1.5185    293.1700   -603.7882    629.6900
- 1.0   1     c     c-        1.5483    253.0800   -449.0300    457.3200
- 1.0   1     c-    o-        1.2339    711.3500  -1543.9000   1858.6000
- 1.0   1     c-    h         1.1331    241.0600   -574.7800    853.7500
- 1.0   1     c+    nr        1.3834    380.4600   -814.4300   1153.3000
- 1.0   1     h*    nr        1.0023    462.3900  -1044.6000   1468.7000
- 1.0   1     c     nr        1.4695    340.2400   -589.4800    854.5300
- 1.1   1     nr    cr        1.3200    388.0000      0.0000      0.0000
- 1.1   1     n=    cr        1.2600    560.0000      0.0000      0.0000
- 2.0   3     n=1   cr        1.2600    560.0000      0.0000      0.0000
- 2.0   3     n=2   cr        1.2600    560.0000      0.0000      0.0000
- 1.1   1     n=    c         1.4750    336.0000      0.0000      0.0000
- 2.0   3     n=1   c         1.4750    336.0000      0.0000      0.0000
- 2.0   3     n=2   c         1.4750    336.0000      0.0000      0.0000
- 1.1   3     h*    o*        0.9700    563.2800  -1428.2200   1902.1200
-
-
-
-#quartic_angle	cff91
-
-> Delta = Theta - Theta0
-> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4
-
-!Ver  Ref     I     J     K       Theta0         K2         K3          K4  
-!---- ---    ----  ----  ----    --------     -------    --------    --------
- 1.0   1     h     c     h       107.6600     39.6410    -12.9210     -2.4318
- 1.0   1     c     c     h       110.7700     41.4530    -10.6040      5.1290
- 1.0   1     c     c     c       112.6700     39.5160     -7.4430     -9.5583
- 1.0   1     c     c=    c=      126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=    c=1     126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=    c=2     126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=1   c=      126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=1   c=1     126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=1   c=2     126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=2   c=      126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=2   c=1     126.2600     43.8250    -27.7266      1.0056
- 2.0   3     c     c=2   c=2     126.2600     43.8250    -27.7266      1.0056
- 1.0   1     c=    c=    h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=1   c=    h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=2   c=    h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=    c=1   h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=1   c=1   h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=2   c=1   h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=    c=2   h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=1   c=2   h       124.8800     35.2766    -17.7740     -1.6215
- 2.0   3     c=2   c=2   h       124.8800     35.2766    -17.7740     -1.6215
- 1.0   1     c     c=    h       117.2700     30.0944     -8.0826     -8.6781
- 2.0   3     c     c=1   h       117.2700     30.0944     -8.0826     -8.6781
- 2.0   3     c     c=2   h       117.2700     30.0944     -8.0826     -8.6781
- 1.0   1     c     c     c=      111.7600     45.7026    -10.6396     -9.9121
- 2.0   3     c     c     c=1     111.7600     45.7026    -10.6396     -9.9121
- 2.0   3     c     c     c=2     111.7600     45.7026    -10.6396     -9.9121
- 1.0   1     c=    c     h       110.0600     41.2784    -14.2963      5.2229
- 2.0   3     c=1   c     h       110.0600     41.2784    -14.2963      5.2229
- 2.0   3     c=2   c     h       110.0600     41.2784    -14.2963      5.2229
- 1.0   1     h     c=    h       115.4900     29.6363    -12.4853     -6.2218
- 2.0   3     h     c=1   h       115.4900     29.6363    -12.4853     -6.2218
- 2.0   3     h     c=2   h       115.4900     29.6363    -12.4853     -6.2218
- 1.0   1     c     c=    c       121.0100     29.2704    -10.1175     -6.7906
- 2.0   3     c     c=1   c       121.0100     29.2704    -10.1175     -6.7906
- 2.0   3     c     c=2   c       121.0100     29.2704    -10.1175     -6.7906
- 1.0   1     c=    c     c=      113.0100     44.2251    -10.2683     -9.5886
- 2.0   3     c=1   c     c=      113.0100     44.2251    -10.2683     -9.5886
- 2.0   3     c=2   c     c=      113.0100     44.2251    -10.2683     -9.5886
- 2.0   3     c=1   c     c=1     113.0100     44.2251    -10.2683     -9.5886
- 2.0   3     c=2   c     c=2     113.0100     44.2251    -10.2683     -9.5886
- 2.0   3     c=1   c     c=2     113.0100     44.2251    -10.2683     -9.5886
- 1.0   1     c     o     c       104.5000     35.7454    -10.0067     -6.2729
- 1.0   1     h     c     o       108.7280     58.5446    -10.8088    -12.4006
- 1.0   1     c     c     o       111.2700     54.5381     -8.3642    -13.0838
- 1.0   1     c     o     h*      105.8000     52.7061    -12.1090     -9.8681
- 1.0   1     c     na    c       112.4436     47.2337    -10.6612    -10.2062
- 1.0   1     c     na    h*      110.9538     50.8652     -4.4522    -10.0298
- 1.0   1     h*    na    h*      107.0671     45.2520     -7.5558     -9.5120
- 1.0   1     c     c     na      111.9100     60.7147    -13.3366    -13.0785
- 1.0   1     h     c     na      110.6204     51.3137     -6.7198     -2.6003
- 1.0   1     c     s     h        96.8479     56.7336     14.2713      0.0000
- 1.0   1     c     c     s       112.5642     47.0276    -10.6790    -10.1687
- 1.0   1     h     c     s       107.8522     51.4949    -13.5270      7.0260
- 1.0   1     c     s     c        97.5000     57.6938     -5.0559    -11.8206
- 1.0   1     c     s     s       100.3000     57.2900     -6.5301    -11.8204
- 1.0   1     s     c     s       111.5000     27.9677      0.0000      0.0000
- 1.0   1     h     s     s        97.2876     54.4281      0.0000      0.0000
- 1.0   1     h     s     h        94.3711     54.9676      0.0000      0.0000
- 1.0   4     c     c     c*      108.4000     43.9594     -8.3924     -9.3379
- 1.0   4     c*    c     h       107.8594     38.0833    -17.5074      0.0000
- 1.0   4     c     c*    h       106.2000     27.4878     -1.9350     14.5545
- 1.0   4     c     c*    o'      119.3000     65.1016    -17.9766      0.0000
- 1.0   4     h     c*    o'      116.5000     59.6420    -21.9179      0.0000
- 1.0   4     c     c*    c       110.5884     34.6214     -7.0939     -7.4032
- 1.0   4     h     c*    h       108.6000     40.0764     -6.8139     -8.4349
- 1.0   4     o     c*    o'      118.9855     98.6813    -22.2485     10.3673
- 1.0   4     c     c*    o       100.3182     38.8631     -3.8323     -7.9802
- 1.0   4     c*    o     h*      111.2537     53.5303    -11.8454    -11.5405
- 1.0   4     c*    c     o       106.1764     74.4143    -12.6018    -48.7850
- 1.0   4     c     o     c*      102.9695     38.9739     -6.2595     -8.1710
- 1.0   4     h     c*    o        94.5209     32.3751     -0.6174     -6.5639
- 1.0   1     n     c'    o'      125.5420     92.5720    -34.4800    -11.1871
- 1.0   1     c     c'    o'      123.1451     55.5431    -17.2123      0.1348
- 1.0   1     c     c'    n       116.9257     39.4193    -10.9945     -8.7733
- 1.0   1     c     n     c'      111.0372     31.8958     -6.6942     -6.8370
- 1.0   1     c'    n     h*      117.9607     37.4964     -8.1837      0.0000
- 1.0   1     c     n     h*      113.8683     45.9271    -20.0824      0.0000
- 1.0   1     c'    c     n       100.5663     52.0966     -5.2642    -10.7045
- 1.0   1     c     c     n       114.3018     42.6589    -10.5464     -9.3243
- 1.0   1     h     c     n       108.9372     57.4010      2.9374      0.0000
- 1.0   1     c     c     c'      108.5295     51.9747     -9.4851    -10.9985
- 1.0   1     c'    c     h       107.7336     40.6099    -28.8121      0.0000
- 1.0   1     h     c'    o'      117.8326     45.9187    -22.5264      0.0000
- 1.0   1     h     c'    n       110.3935     52.1647    -18.4845      0.0000
- 1.0   1     h*    n     h*      116.9402     37.5749     -8.6676      0.0000
- 1.0   1     c     n     c       111.5635     39.6084     -8.5459     -8.5152
- 1.0   1     n     c'    n       122.5292    104.0857    -36.7315    -24.2616
- 1.0   1     c'    n     c'      121.9556     76.3105    -26.3166    -17.6944
- 1.0   1     cp    cp    cp      118.9000     61.0226    -34.9931      0.0000
- 1.0   1     cp    cp    h       117.9400     35.1558    -12.4682      0.0000
- 1.0   1     cp    np    cp      111.6800     84.5159    -48.5528      0.0000
- 1.0   1     cp    cp    np      116.5100     76.6970    -35.3868      0.0000
- 1.0   1     h     cp    np      110.5500     40.8275    -13.0318      0.0000
- 1.0   1     np    cp    np      115.3800     85.4923     -6.5225      0.0000
- 1.0   1     cp    np    np      106.0400    109.1158    -42.9319      0.0000
- 1.0   1     cp    nh    h*      109.3800     47.0120    -17.3556      0.0000
- 1.0   1     cp    nh    cp      106.0100    109.7746     -9.0636      0.0000
- 1.0   1     cp    cp    nh      112.5900     78.6418    -16.3888      0.0000
- 1.0   1     h     cp    nh      109.8000     43.8408     -9.5153      0.0000
- 1.0   1     nh    cp    np      108.9100     98.8519     -5.7502      0.0000
- 1.0   1     cp    nh    np      109.3900    119.1811      0.0000      0.0000
- 1.0   1     h*    nh    np       99.4530     41.6499     -5.7422      0.0000
- 1.0   1     cp    np    nh      108.2200    119.0383    -24.2061      0.0000
- 1.0   1     cp    op    cp      103.4300    112.4497    -25.7326      0.0000
- 1.0   1     cp    cp    op      104.1700    101.3206    -17.3072      0.0000
- 1.0   1     h     cp    op      106.1700     48.0995     -9.0144      0.0000
- 1.0   1     np    cp    op      104.0100    104.4800      0.0000      0.0000
- 1.0   1     cp    sp    cp       88.2540    130.6992    -18.4789      0.0000
- 1.0   1     cp    cp    sp      105.5300     96.2006    -44.9267      0.0000
- 1.0   1     h     cp    sp      115.9800     36.7902    -13.1342      0.0000
- 1.0   1     np    cp    sp      114.2300     92.3110    -35.5956      0.0000
- 1.0   1     nh    cp    nh      105.0080    107.0693    -27.7154      0.0000
- 1.0   1     cp    cp    o       123.4200     73.6781    -21.6787      0.0000
- 1.0   1     cp    o     h*      108.1900     53.1250     -8.5016      0.0000
- 1.0   1     c     cp    cp      120.0500     44.7148    -22.7352      0.0000
- 1.0   1     cp    c     h       111.0000     44.3234     -9.4454      0.0000
- 1.0   1     cp    cp    nn      121.4584     61.0647    -21.6172      0.0000
- 1.0   1     cp    nn    h*      111.8725     40.8369    -15.6673      0.0000
- 1.0   1     h*    nn    h*      107.5130     42.5182    -21.7566     -4.3372
- 1.0   1     nn    cp    np      118.5414     56.9522     -7.2655      0.0000
- 1.0   1     h+    n+    h+      106.1100     45.3280    -14.0474      1.9350
- 1.0   1     c     n+    h+      110.5100     49.2170    -12.2153    -18.9667
- 1.0   1     c     c     n+      112.1300     66.4520      4.8694     37.7860
- 1.0   1     h     c     n+      105.8500     72.2630    -28.1923      0.0000
- 1.0   1     c     n+    c       109.7700     44.8220     -3.9132      0.0000
- 1.0   1     c-    c     h       109.6700     37.9190     -7.3877     -8.0694
- 1.0   1     c     c-    o-      115.0600     59.0960    -15.1430    -12.9820
- 1.0   1     o-    c-    o-      130.0100    111.2900    -52.3390    -28.1070
- 1.0   1     c     c     c-      104.4900     31.3750     -4.4023     -6.5271
- 1.0   1     h     c-    o-      112.7500     61.1530    -14.0190    -13.2380
- 1.0   1     c+    nr    h*      119.0700     45.8110      0.0000      0.0000
- 1.0   1     h*    nr    h*      110.9100     31.0910      0.0000      0.0000
- 1.0   1     nr    c+    nr      117.4500     83.9840      0.0000      0.0000
- 1.0   1     c     c     nr      117.3500     55.0400      0.0000      0.0000
- 1.0   1     h     c     nr      107.5000     62.6790      0.0000      0.0000
- 1.0   1     c     nr    c+      117.0900     31.4400      0.0000      0.0000
- 1.0   1     c     nr    h*      117.2000     37.2620      0.0000      0.0000
- 1.1   1     cr    nr    h*      122.9480     40.482     -16.2028      0.0
- 1.1   1     n=    cr    nr      125.532     101.8765    -41.8094      0.0
- 2.0   3     n=1   cr    nr      125.532     101.8765    -41.8094      0.0
- 2.0   3     n=2   cr    nr      125.532     101.8765    -41.8094      0.0
- 1.1   1     nr    cr    nr      122.5292    104.0857    -36.7315    -24.2616
- 1.1   1     c     n=    cr      117.0900     31.6888      0.0000      0.0000
- 1.1   1     n=    c     h       107.4989     62.7484      0.0000      0.0000
- 2.0   3     n=1   c     h       107.4989     62.7484      0.0000      0.0000
- 2.0   3     n=2   c     h       107.4989     62.7484      0.0000      0.0000
- 1.1   1     c     c     n=      117.2847     55.4431      0.0000      0.0000
- 1.2   1     h*    o*    h*      103.7000     49.8400    -11.6000     -8.0000
- 1.3   1     c'    c     n+      100.5663     52.0966     -5.2642    -10.7045
- 1.3   1     c     c     cp      108.4000     43.9594     -8.3924     -9.3379
- 1.3   1     c     cp    np      120.0500     44.7148    -22.7352      0.0000
- 1.3   1     c-    c     n       100.5663     52.0966     -5.2642    -10.7045
- 1.4   1     c     o     cp      102.9695     38.9739     -6.2595     -8.1710
- 1.5   1     cp    c     cp      111.0000     44.3234     -9.4454      0.0000
-
-
-
-
-#bond-bond	cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver  Ref     I     J     K       K(b,b')
-!---- ---    ----  ----  ----     -------
- 1.0   1     h     c     h         5.3316
- 1.0   1     c     c     h         3.3872
- 1.0   1     c     c     c         0.0000
- 1.0   1     c     c=    c=       17.7913
- 2.0   3     c     c=    c=1      17.7913
- 2.0   3     c     c=    c=2      17.7913
- 2.0   3     c     c=1   c=       17.7913
- 2.0   3     c     c=1   c=1      17.7913
- 2.0   3     c     c=1   c=2      17.7913
- 2.0   3     c     c=2   c=       17.7913
- 2.0   3     c     c=2   c=1      17.7913
- 2.0   3     c     c=2   c=2      17.7913
- 1.0   1     c=    c=    h        10.1047
- 2.0   3     c=1   c=    h        10.1047
- 2.0   3     c=2   c=    h        10.1047
- 2.0   3     c=    c=1   h        10.1047
- 2.0   3     c=1   c=1   h        10.1047
- 2.0   3     c=2   c=1   h        10.1047
- 2.0   3     c=    c=2   h        10.1047
- 2.0   3     c=1   c=2   h        10.1047
- 2.0   3     c=2   c=2   h        10.1047
- 1.0   1     c     c=    h         3.4394
- 2.0   3     c     c=1   h         3.4394
- 2.0   3     c     c=2   h         3.4394
- 1.0   1     c     c     c=        7.7827
- 2.0   3     c     c     c=1       7.7827
- 2.0   3     c     c     c=2       7.7827
- 1.0   1     c=    c     h         9.9922
- 2.0   3     c=1   c     h         9.9922
- 2.0   3     c=2   c     h         9.9922
- 1.0   1     h     c=    h         4.8506
- 2.0   3     h     c=1   h         4.8506
- 2.0   3     h     c=2   h         4.8506
- 1.0   1     c     c=    c         3.3730
- 2.0   3     c     c=1   c         3.3730
- 2.0   3     c     c=2   c         3.3730
- 1.0   1     c=    c     c=        3.3730
- 2.0   3     c=    c     c=1       3.3730
- 2.0   3     c=    c     c=2       3.3730
- 2.0   3     c=1   c     c=1       3.3730
- 2.0   3     c=2   c     c=2       3.3730
- 2.0   3     c=1   c     c=2       3.3730
- 1.0   1     c     o     c        -7.1131
- 1.0   1     h     c     o        23.1979
- 1.0   1     c     c     o        11.4318
- 1.0   1     c     o     h*       -9.6879
- 1.0   1     c     na    c        -2.1113
- 1.0   1     c     na    h*       -6.4168
- 1.0   1     h*    na    h*       -1.8749
- 1.0   1     c     c     na        4.6217
- 1.0   1     h     c     na       12.4260
- 1.0   1     c     s     h        -0.5700
- 1.0   1     c     c     s        10.9186
- 1.0   1     h     c     s         7.0463
- 1.0   1     c     s     c       -22.3144
- 1.0   1     c     s     s        -3.6612
- 1.0   1     s     c     s       -22.3144
- 1.0   1     h     s     s        -0.0556
- 1.0   1     h     s     h        -0.9847
- 1.0   4     c     c     c*       16.1683
- 1.0   4     c*    c     h         2.2522
- 1.0   4     c     c*    h        -6.8198
- 1.0   4     c     c*    o'       77.5201
- 1.0   4     h     c*    o'       72.7273
- 1.0   4     c     c*    c        -7.1992
- 1.0   4     h     c*    h        -1.1646
- 1.0   4     o     c*    o'      210.1813
- 1.0   4     c     c*    o        19.1069
- 1.0   4     c*    o     h*       -6.2138
- 1.0   4     c*    c     o         6.2211
- 1.0   4     c     o     c*       26.1360
- 1.0   4     h     c*    o        33.1111
- 1.0   1     n     c'    o'      138.4954
- 1.0   1     c     c'    o'       46.0685
- 1.0   1     c     c'    n        -6.4788
- 1.0   1     c     n     c'       12.1186
- 1.0   1     c'    n     h*       -4.3126
- 1.0   1     c     n     h*       -3.4710
- 1.0   1     c'    c     n        -3.8353
- 1.0   1     c     c     n         3.5446
- 1.0   1     h     c     n        15.2994
- 1.0   1     c     c     c'        5.4199
- 1.0   1     c'    c     h         0.7115
- 1.0   1     h     c'    o'       42.1741
- 1.0   1     h     c'    n         2.8000
- 1.0   1     h*    n     h*       -0.5655
- 1.0   1     c     n     c        -1.4980
- 1.0   1     n     c'    n        25.9530
- 1.0   1     c'    n     c'       25.9530
- 1.0   1     cp    cp    cp       68.2856
- 1.0   1     cp    cp    h         1.0795
- 1.0   1     cp    np    cp      125.0057
- 1.0   1     cp    cp    np      104.8601
- 1.0   1     h     cp    np       11.4027
- 1.0   1     np    cp    np      125.0057
- 1.0   1     cp    np    np      140.0177
- 1.0   1     cp    nh    h*        0.5187
- 1.1   1     cp    nh    hi        0.5187
- 1.0   1     cp    nh    cp       97.2420
- 1.0   1     cp    cp    nh       70.0451
- 1.0   1     h     cp    nh        0.8510
- 1.0   1     nh    cp    np      124.5049
- 1.0   1     cp    nh    np       99.0082
- 1.0   1     h*    nh    np        2.0609
- 1.1   1     hi    nh    np        2.0609
- 1.0   1     cp    np    nh       94.4808
- 1.0   1     cp    op    cp      109.9080
- 1.0   1     cp    cp    op       80.0290
- 1.0   1     h     cp    op        2.1806
- 1.0   1     np    cp    op      139.6091
- 1.0   1     cp    sp    cp        4.0747
- 1.0   1     cp    cp    sp       72.5954
- 1.0   1     h     cp    sp       -1.0209
- 1.0   1     np    cp    sp      123.7272
- 1.0   1     nh    cp    nh       97.2420
- 1.0   1     cp    cp    o        48.4754
- 1.0   1     cp    o     h*       20.6577
- 1.0   1     c     cp    cp       12.0676
- 1.0   1     cp    c     h         2.9168
- 1.0   1     cp    cp    nn       46.9513
- 1.0   1     cp    nn    h*        4.5393
- 1.0   1     h*    nn    h*       -9.9447
- 1.0   1     nn    cp    np       99.2160
- 1.0   1     h+    n+    h+        2.8266
- 1.0   1     c     n+    h+        8.6951
- 1.0   1     c     c     n+       16.4280
- 1.0   1     h     c     n+       -1.4797
- 1.0   1     c     n+    c        14.9590
- 1.0   1     c-    c     h        -1.1701
- 1.0   1     c     c-    o-       57.8750
- 1.0   1     o-    c-    o-      166.5900
- 1.0   1     c     c     c-       16.4650
- 1.0   1     h     c-    o-       55.5960
- 1.0   1     c+    nr    h*       15.7970
- 1.0   1     h*    nr    h*        1.4574
- 1.0   1     nr    c+    nr       88.8170
- 1.0   1     c     c     nr       22.7100
- 1.0   1     h     c     nr        5.6638
- 1.0   1     c     nr    c+       48.6960
- 1.0   1     c     nr    h*       12.5630
- 1.1   1     c     c     n=       22.7100
- 2.0   3     c     c     n=1      22.7100
- 2.0   3     c     c     n=2      22.7100
- 1.1   1     h     c     n=        5.6638
- 2.0   3     h     c     n=1       5.6638
- 2.0   3     h     c     n=2       5.6638
- 1.1   1     c     n=    cr       48.6960
- 1.1   1     cr    nr    h*       0.00000
- 1.1   1     n=    cr    nr      116.9445
- 2.0   3     n=1   cr    nr      116.9445
- 2.0   3     n=2   cr    nr      116.9445
- 1.1   1     nr    cr    nr       25.9530
- 1.2   1     h*    o*    h*       -9.5000
- 1.3   1     c'    c     n+        0.0000
- 1.3   1     c     c     cp        0.0000
- 1.3   1     c     cp    np        0.0000
- 1.3   1     c-    c     n         0.0000
-
-
-
-
-
-#bond-angle	cff91
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
-!---- ---    ----  ----  ----     ---------- -----------
- 1.0   1     h     c     h        18.1030
- 1.0   1     c     c     h        20.7540     11.4210
- 1.0   1     c     c     c         8.0160
- 1.0   1     c     c=    c=       31.5885     24.2252
- 2.0   3     c     c=    c=1      31.5885     24.2252
- 2.0   3     c     c=    c=2      31.5885     24.2252
- 2.0   3     c     c=1   c=       31.5885     24.2252
- 2.0   3     c     c=1   c=1      31.5885     24.2252
- 2.0   3     c     c=1   c=2      31.5885     24.2252
- 2.0   3     c     c=2   c=       31.5885     24.2252
- 2.0   3     c     c=2   c=1      31.5885     24.2252
- 2.0   3     c     c=2   c=2      31.5885     24.2252
- 1.0   1     c=    c=    h        23.3588     19.0592
- 2.0   3     c=1   c=    h        23.3588     19.0592
- 2.0   3     c=2   c=    h        23.3588     19.0592
- 2.0   3     c=    c=1   h        23.3588     19.0592
- 2.0   3     c=1   c=1   h        23.3588     19.0592
- 2.0   3     c=2   c=1   h        23.3588     19.0592
- 2.0   3     c=    c=2   h        23.3588     19.0592
- 2.0   3     c=1   c=2   h        23.3588     19.0592
- 2.0   3     c=2   c=2   h        23.3588     19.0592
- 1.0   1     c     c=    h        17.6452     15.3492
- 2.0   3     c     c=1   h        17.6452     15.3492
- 2.0   3     c     c=2   h        17.6452     15.3492
- 1.0   1     c     c     c=       15.9818     18.9779
- 2.0   3     c     c     c=1      15.9818     18.9779
- 2.0   3     c     c     c=2      15.9818     18.9779
- 1.0   1     c=    c     h        20.8767     14.2741
- 2.0   3     c=1   c     h        20.8767     14.2741
- 2.0   3     c=2   c     h        20.8767     14.2741
- 1.0   1     h     c=    h        17.9795
- 2.0   3     h     c=1   h        17.9795
- 2.0   3     h     c=2   h        17.9795
- 1.0   1     c     c=    c         4.9578
- 2.0   3     c     c=1   c         4.9578
- 2.0   3     c     c=2   c         4.9578
- 1.0   1     c=    c     c=        8.2266
- 2.0   3     c=    c     c=1       8.2266      8.2266
- 2.0   3     c=    c     c=2       8.2266      8.2266 
- 2.0   3     c=1   c     c=1       8.2266   
- 2.0   3     c=2   c     c=2       8.2266
- 2.0   3     c=1   c     c=2       8.2266      8.2266
- 1.0   1     c     o     c        -2.8112
- 1.0   1     h     c     o         4.6189     55.3270
- 1.0   1     c     c     o         2.6868     20.4033
- 1.0   1     c     o     h*       28.5800     18.9277
- 1.0   1     c     na    c        -7.2229
- 1.0   1     c     na    h*       31.8096     20.5799
- 1.0   1     h*    na    h*       28.0322
- 1.0   1     c     c     na        6.0876     16.5702
- 1.0   1     h     c     na       13.4582     42.4332
- 1.0   1     c     s     h        10.7325      5.1221
- 1.0   1     c     c     s        -3.5621     22.3865
- 1.0   1     h     c     s         9.3225     44.9874
- 1.0   1     c     s     c       -13.0015
- 1.0   1     c     s     s        -5.3481     13.1766
- 1.0   1     s     c     s       -20.1517
- 1.0   1     h     s     s        -4.4794     15.8741
- 1.0   1     h     s     h         7.8128
- 1.0   4     c     c     c*       17.6996     13.7504
- 1.0   4     c*    c     h        15.5988     14.6287
- 1.0   4     c     c*    h        10.1404      4.8798
- 1.0   4     c     c*    o'       31.8455     46.6613
- 1.0   4     h     c*    o'       12.4733     63.9355
- 1.0   4     c     c*    c        13.7595
- 1.0   4     h     c*    h         9.2776
- 1.0   4     o     c*    o'       57.0987     79.4497
- 1.0   4     c     c*    o         1.3435      4.6978
- 1.0   4     c*    o     h*       29.8208     22.5219
- 1.0   4     c*    c     o       -12.1485      6.5577
- 1.0   4     c     o     c*      -16.6748     21.5366
- 1.0   4     h     c*    o         7.7210     19.8871
- 1.0   1     n     c'    o'       62.7124     52.4045
- 1.0   1     c     c'    o'       34.9982     37.1298
- 1.0   1     c     c'    n        25.3712      6.0803
- 1.0   1     c     n     c'        3.7812     14.8633
- 1.0   1     c'    n     h*       29.5743     10.8422
- 1.0   1     c     n     h*       11.8828      5.9339
- 1.0   1     c'    c     n        -5.1640     17.3942
- 1.0   1     c     c     n        -5.4790      4.6031
- 1.0   1     h     c     n        10.6917     34.8907
- 1.0   1     c     c     c'       18.1678     15.8758
- 1.0   1     c'    c     h        12.4632      9.1765
- 1.0   1     h     c'    o'       15.2461     49.0551
- 1.0   1     h     c'    n        22.3253     31.3099
- 1.0   1     h*    n     h*       19.8125
- 1.0   1     c     n     c        -2.0497
- 1.0   1     n     c'    n        68.0739
- 1.0   1     c'    n     c'       20.0533
- 1.0   1     cp    cp    cp       28.8708
- 1.0   1     cp    cp    h        20.0033     24.2183
- 1.0   1     cp    np    cp      111.2194
- 1.0   1     cp    cp    np       42.9246     93.4857
- 1.0   1     h     cp    np       19.5506     39.7430
- 1.0   1     np    cp    np       88.0095
- 1.0   1     cp    np    np      125.6977    126.6400
- 1.0   1     cp    nh    h*        7.7413      4.8660
- 1.1   1     cp    nh    hi        7.7413      4.8660
- 1.0   1     cp    nh    cp      113.4930
- 1.0   1     cp    cp    nh       64.0522     87.1000
- 1.0   1     h     cp    nh       20.9885     28.2335
- 1.0   1     nh    cp    np      105.2357    135.8199
- 1.0   1     cp    nh    np      128.9399    188.5399
- 1.0   1     h*    nh    np       -0.5376     13.6130
- 1.1   1     hi    nh    np       -0.5376     13.6130
- 1.0   1     cp    np    nh      139.9650    204.4943
- 1.0   1     cp    op    cp      222.4125
- 1.0   1     cp    cp    op       97.6770    187.8282
- 1.0   1     h     cp    op       18.9548     46.0338
- 1.0   1     np    cp    op      157.6130    201.2784
- 1.0   1     cp    sp    cp      187.8084
- 1.0   1     cp    cp    sp       98.2635    135.6617
- 1.0   1     h     cp    sp       19.9829     21.5045
- 1.0   1     np    cp    sp      158.8190    146.3903
- 1.0   1     nh    cp    nh      143.5717
- 1.0   1     cp    cp    o        58.4790    107.6806
- 1.0   1     cp    o     h*       53.8614     23.9224
- 1.0   1     c     cp    cp       47.0579     31.0771
- 1.0   1     cp    c     h        26.4608     11.7717
- 1.0   1     cp    cp    nn       39.4040     73.6548
- 1.0   1     cp    nn    h*       38.5704     16.5524
- 1.0   1     h*    nn    h*       17.1597
- 1.0   1     nn    cp    np       78.2291     53.0190
- 1.0   1     h+    n+    h+       10.1080
- 1.0   1     c     n+    h+       27.8810      6.2182
- 1.0   1     c     c     n+       14.0620     49.7730
- 1.0   1     h     c     n+       15.8820     50.0180
- 1.0   1     c     n+    c        23.0930
- 1.0   1     c-    c     h        11.8650     14.9650
- 1.0   1     c     c-    o-       51.5840     62.0560
- 1.0   1     o-    c-    o-       73.3500
- 1.0   1     c     c     c-       23.0840     19.1590
- 1.0   1     h     c-    o-       36.5860     60.2920
- 1.0   1     c+    nr    h*       27.0330      7.9962
- 1.0   1     h*    nr    h*        8.4895
- 1.0   1     nr    c+    nr       60.9880
- 1.0   1     c     c     nr       19.2440     59.4220
- 1.0   1     h     c     nr        6.4066     46.3730
- 1.0   1     c     nr    c+        5.7957     39.5260
- 1.0   1     c     nr    h*       18.4860      7.8369
- 1.1   1     c     c     n=       19.2440     59.4220
- 2.0   3     c     c     n=1      19.2440     59.4220
- 2.0   3     c     c     n=2      19.2440     59.4220
- 1.1   1     h     c     n=        6.4066     46.3730
- 2.0   3     h     c     n=1       6.4066     46.3730
- 2.0   3     h     c     n=2       6.4066     46.3730
- 1.1   1     c     n=    cr        5.7957     39.5260
- 2.0   3     c     n=1   cr        5.7957     39.5260
- 2.0   3     c     n=2   cr        5.7957     39.5260
- 1.1   1     cr    nr    h*       24.8312     15.0778
- 1.1   1     n=    cr    nr       76.1093     72.8758
- 2.0   3     n=1   cr    nr       76.1093     72.8758
- 2.0   3     n=2   cr    nr       76.1093     72.8758
- 1.1   1     nr    cr    nr       68.0739
- 1.2   1     h*    o*    h*       22.3500
- 1.3   1     c'    c     n+        0.0000      0.0000
- 1.3   1     c     c     cp        0.0000      0.0000
- 1.3   1     c     cp    np        0.0000      0.0000
- 1.3   1     c-    c     n         0.0000      0.0000
-
-
-
-#torsion_3	cff91
-
-> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
-
-!Ver  Ref     I     J     K     L           V1     Phi0        V2     Phi0        V3     Phi0
-!---- ---    ----  ----  ----  ----      -------  ------    -------  ------    -------  ------
- 1.0   1     h     c     c     h         -0.2432    0.0      0.0617    0.0     -0.1383    0.0
- 1.0   1     c     c     c     h          0.0000    0.0      0.0316    0.0     -0.1781    0.0
- 1.0   1     c     c     c     c          0.1223    0.0      0.0514    0.0     -0.2230    0.0
- 1.0   1     c     c=    c=    c          0.0860    0.0      5.1995    0.0      0.0000    0.0
- 2.0   3     c     c=    c=1   c          0.0860    0.0      5.1995    0.0      0.0000    0.0
- 2.0   3     c     c=    c=2   c          0.0860    0.0      5.1995    0.0      0.0000    0.0
- 1.0   1     c     c=    c=    h          0.0000    0.0      5.2097    0.0      0.0000    0.0
- 2.0   3     c     c=    c=1   h          0.0000    0.0      5.2097    0.0      0.0000    0.0
- 2.0   3     c     c=    c=2   h          0.0000    0.0      5.2097    0.0      0.0000    0.0
- 2.0   3     c     c=1   c=    h          0.0000    0.0      5.2097    0.0      0.0000    0.0
- 2.0   3     c     c=2   c=    h          0.0000    0.0      5.2097    0.0      0.0000    0.0
- 1.0   1     h     c=    c=    h          0.0000    0.0      4.8974    0.0      0.0000    0.0
- 2.0   3     h     c=    c=1   h          0.0000    0.0      4.8974    0.0      0.0000    0.0
- 2.0   3     h     c=    c=2   h          0.0000    0.0      4.8974    0.0      0.0000    0.0
- 1.0   1     c     c     c=    c=         0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=    c=1        0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=    c=2        0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=1   c=         0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=1   c=1        0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=1   c=2        0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=2   c=         0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=2   c=1        0.2433    0.0      0.0000    0.0      0.1040    0.0
- 2.0   3     c     c     c=2   c=2        0.2433    0.0      0.0000    0.0      0.1040    0.0
- 1.0   1     h     c     c=    c=         0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=    c=1        0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=    c=2        0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=1   c=         0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=1   c=1        0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=1   c=2        0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=2   c=         0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=2   c=1        0.1143    0.0      0.0000    0.0      0.1854    0.0
- 2.0   3     h     c     c=2   c=2        0.1143    0.0      0.0000    0.0      0.1854    0.0
- 1.0   1     c     c     c=    h         -0.2433    0.0      0.0000    0.0     -0.3281    0.0
- 2.0   3     c     c     c=1   h         -0.2433    0.0      0.0000    0.0     -0.3281    0.0
- 2.0   3     c     c     c=2   h         -0.2433    0.0      0.0000    0.0     -0.3281    0.0
- 1.0   1     h     c     c=    h         -0.1143    0.0      0.0000    0.0     -0.1349    0.0
- 2.0   3     h     c     c=1   h         -0.1143    0.0      0.0000    0.0     -0.1349    0.0
- 2.0   3     h     c     c=2   h         -0.1143    0.0      0.0000    0.0     -0.1349    0.0
- 1.0   1     c     c     c     c=         0.0883    0.0      0.0000    0.0     -0.0198    0.0
- 2.0   3     c     c     c     c=1        0.0883    0.0      0.0000    0.0     -0.0198    0.0
- 2.0   3     c     c     c     c=2        0.0883    0.0      0.0000    0.0     -0.0198    0.0
- 1.0   1     c=    c     c     h          0.0000    0.0      0.0000    0.0     -0.1166    0.0
- 2.0   3     c=1   c     c     h          0.0000    0.0      0.0000    0.0     -0.1166    0.0
- 2.0   3     c=2   c     c     h          0.0000    0.0      0.0000    0.0     -0.1166    0.0
- 1.0   1     h     c     c=    c         -0.1143    0.0      0.0000    0.0     -0.1682    0.0
- 2.0   3     h     c     c=1   c         -0.1143    0.0      0.0000    0.0     -0.1682    0.0
- 2.0   3     h     c     c=2   c         -0.1143    0.0      0.0000    0.0     -0.1682    0.0
- 1.0   1     c     c     c=    c         -0.0871    0.0      0.0619    0.0     -0.7371    0.0
- 2.0   3     c     c     c=1   c         -0.0871    0.0      0.0619    0.0     -0.7371    0.0
- 2.0   3     c     c     c=2   c         -0.0871    0.0      0.0619    0.0     -0.7371    0.0
- 1.0   1     c=    c     c=    c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=1   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=2   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=    c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=1   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=2   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=    c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=1   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=    c     c=2   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=    c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=1   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=2   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=    c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=1   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=2   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=    c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=1   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=1   c     c=2   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=    c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=1   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=2   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=    c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=1   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=2   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=    c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=1   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 2.0   3     c=2   c     c=2   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
- 1.0   1     c=    c     c=    h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=1   c     c=    h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=2   c     c=    h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=    c     c=1   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=1   c     c=1   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=2   c     c=1   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=    c     c=2   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=1   c     c=2   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 2.0   3     c=2   c     c=2   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
- 1.0   1     c=    c     c     c=         0.0000    0.0      0.0000    0.0     -0.3160    0.0
- 2.0   3     c=1   c     c     c=         0.0000    0.0      0.0000    0.0     -0.3160    0.0
- 2.0   3     c=2   c     c     c=         0.0000    0.0      0.0000    0.0     -0.3160    0.0
- 2.0   3     c=1   c     c     c=1        0.0000    0.0      0.0000    0.0     -0.3160    0.0
- 2.0   3     c=2   c     c     c=1        0.0000    0.0      0.0000    0.0     -0.3160    0.0
- 2.0   3     c=2   c     c     c=2        0.0000    0.0      0.0000    0.0     -0.3160    0.0
- 1.0   1     h     c     o     c          0.5302    0.0      0.0000    0.0     -0.2836    0.0
- 1.0   1     c     c     o     c         -0.5203    0.0     -0.3028    0.0     -0.3450    0.0
- 1.0   1     h     c     c     o         -0.1435    0.0      0.2530    0.0     -0.0905    0.0
- 1.0   1     c     c     c     o          0.7137    0.0      0.2660    0.0     -0.2545    0.0
- 1.0   1     o     c     c     o         -0.1820    0.0     -0.1084    0.0     -0.7047    0.0
- 1.0   1     h     c     o     h*         0.1863    0.0     -0.4338    0.0     -0.2121    0.0
- 1.0   1     c     c     o     h*        -0.6732    0.0     -0.4778    0.0     -0.1670    0.0
- 1.0   1     h     c     na    c          0.1904    0.0     -0.1342    0.0     -0.2460    0.0
- 1.0   1     h     c     na    h*        -0.5187    0.0     -0.4837    0.0     -0.1692    0.0
- 1.0   1     c     c     na    h*        -1.1506    0.0     -0.6344    0.0     -0.1845    0.0
- 1.0   1     c     c     na    c         -0.1406    0.0      0.4168    0.0      0.0150    0.0
- 1.0   1     h     c     c     na        -0.2428    0.0      0.4065    0.0     -0.3079    0.0
- 1.0   1     c     c     c     na         0.1764    0.0      0.1766    0.0     -0.5206    0.0
- 1.0   1     na    c     c     na         0.3805    0.0      0.3547    0.0     -0.1102    0.0
- 1.0   1     c     c     s     h         -0.4871    0.0     -0.4514    0.0     -0.1428    0.0
- 1.0   1     h     c     s     h         -0.5374    0.0     -0.5091    0.0     -0.1361    0.0
- 1.0   1     s     c     c     s         -1.2002    0.0     -1.2999    0.0     -0.1626    0.0
- 1.0   1     h     c     c     s         -0.2078    0.0     -0.1060    0.0     -0.3595    0.0
- 1.0   1     c     c     s     c         -0.5073    0.0      0.0155    0.0     -0.0671    0.0
- 1.0   1     h     c     s     c         -0.3338    0.0     -0.0684    0.0     -0.1706    0.0
- 1.0   1     c     s     s     c         -1.8578    0.0     -3.8321    0.0     -0.4469    0.0
- 1.0   1     c     c     s     s         -0.6269    0.0     -0.9598    0.0     -0.4957    0.0
- 1.0   1     h     c     s     s         -0.0610    0.0     -0.6387    0.0     -0.3072    0.0
- 1.0   1     s     c     s     c         -1.9835    0.0     -1.9213    0.0     -0.3816    0.0
- 1.0   1     c     c     c     s         -0.7017    0.0      0.0201    0.0      0.1040    0.0
- 1.0   1     c     s     s     h         -0.4956    0.0     -3.4601    0.0     -0.2482    0.0
- 1.0   1     h     s     s     h         -0.0528    0.0     -3.5171    0.0     -0.2394    0.0
- 1.0   1     s     c     s     h         -0.0591    0.0     -0.6235    0.0     -0.0788    0.0
- 1.0   4     c     c     c     c*         0.0929    0.0      0.0689    0.0     -0.2466    0.0
- 1.0   4     c*    c     c     h         -0.1569    0.0     -0.2030    0.0     -0.1599    0.0
- 1.0   4     c     c     c*    h          0.3055    0.0      0.6703    0.0     -0.2816    0.0
- 1.0   4     c     c     c*    o'         0.6989    0.0      1.2089    0.0     -0.0445    0.0
- 1.0   4     h     c     c*    h         -0.5265    0.0      0.3627    0.0     -0.1792    0.0
- 1.0   4     h     c     c*    o'        -0.9975    0.0      0.9060    0.0     -0.0195    0.0
- 1.0   4     c     c     c*    c          0.2904    0.0      1.0177    0.0     -0.1085    0.0
- 1.0   4     h     c     c*    c         -0.4768    0.0      0.6051    0.0     -0.1205    0.0
- 1.0   4     c*    c     c     c*        -1.2352    0.0     -0.2551    0.0     -0.1335    0.0
- 1.0   4     h     c     c*    o         -0.6359    0.0      1.4807    0.0     -0.0438    0.0
- 1.0   4     o'    c*    o     h*        -2.7332    0.0      2.9646    0.0     -0.0155    0.0
- 1.0   4     c     c*    o     h*        -2.9126    0.0      1.0199    0.0     -0.2077    0.0
- 1.0   4     o     c     c*    o'         0.6444    0.0      0.7897    0.0      1.0604    0.0
- 1.0   4     o'    c*    o     c          0.8905    0.0      3.2644    0.0      0.2646    0.0
- 1.0   4     h     c     o     c*         0.9513    0.0      0.1155    0.0      0.0720    0.0
- 1.0   4     c     c*    o     c         -2.5594    0.0      2.2013    0.0      0.0325    0.0
- 1.0   4     c     c     c*    o          1.8341    0.0      2.0603    0.0     -0.0195    0.0
- 1.0   4     c     c     o     c*         0.1302    0.0     -0.3250    0.0      0.1134    0.0
- 1.0   4     h     c*    o     c         -0.9993    0.0      0.2131    0.0     -0.4274    0.0
- 1.0   4     c*    c     o     c*        -1.8534    0.0      0.1981    0.0      0.2423    0.0
- 1.0   4     o     c     c*    h         -0.0390    0.0      1.4052    0.0      0.0757    0.0
- 1.0   4     h     c*    o     h*        -1.4540    0.0      0.8387    0.0     -0.4912    0.0
- 1.0   4     c*    c     c     o         -0.0858    0.0     -0.1320    0.0     -0.5909    0.0
- 1.0   1     o'    c'    n     c          0.8297    0.0      3.7234    0.0     -0.0495    0.0
- 1.0   1     o'    c'    n     h*        -1.6938    0.0      2.7386    0.0     -0.3360    0.0
- 1.0   1     c     c'    n     c         -0.7532    0.0      2.7392    0.0      0.0907    0.0
- 1.0   1     c     c'    n     h*        -0.8236    0.0      2.1467    0.0     -0.2142    0.0
- 1.0   1     h     c     c'    o'        -0.1804    0.0      0.0012    0.0      0.0371    0.0
- 1.0   1     h     c     c'    n          0.1693    0.0     -0.0090    0.0     -0.0687    0.0
- 1.0   1     c'    c     n     c'        -0.0688    0.0      0.0762    0.0     -0.0618    0.0
- 1.0   1     c     c     n     c'         0.0143    0.0     -0.0132    0.0      0.0091    0.0
- 1.0   1     h     c     n     c'         0.0219    0.0     -0.0260    0.0      0.0714    0.0
- 1.0   1     c'    c     n     h*         0.0546    0.0      0.0756    0.0      0.0728    0.0
- 1.0   1     c     c     n     h*        -0.0483    0.0     -0.0077    0.0     -0.0014    0.0
- 1.0   1     h     c     n     h*        -0.0148    0.0     -0.0791    0.0     -0.0148    0.0
- 1.0   1     n     c     c'    o'         0.0899    0.0      0.1220    0.0      0.0905    0.0
- 1.0   1     n     c     c'    n         -0.0892    0.0      0.1259    0.0     -0.0884    0.0
- 1.0   1     c     c     c'    o'         0.0442    0.0      0.0292    0.0      0.0562    0.0
- 1.0   1     c     c     c'    n         -0.0368    0.0      0.0389    0.0     -0.0529    0.0
- 1.0   1     h     c     c     n         -0.0228    0.0      0.0280    0.0     -0.1863    0.0
- 1.0   1     c'    c     c     h         -0.0228    0.0      0.0280    0.0     -0.1863    0.0
- 1.0   1     h     c'    n     c          0.3345    0.0      2.5838    0.0     -0.4006    0.0
- 1.0   1     h     c'    n     h*        -0.0078    0.0      2.6186    0.0     -0.0900    0.0
- 1.0   1     c     c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.0   1     c     c     c     c'         0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.0   1     c     c     n     c         -0.0017    0.0     -0.0072    0.0      0.0008    0.0
- 1.0   1     h     c     n     c          0.0406    0.0      0.0354    0.0     -0.1649    0.0
- 1.0   1     c'    c     c     c'         0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.0   1     c'    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.0   1     c'    c     n     c         -0.0036    0.0      0.0049    0.0      0.0039    0.0
- 1.0   1     n     c'    n     h*        -0.7358    0.0      0.4643    0.0     -1.1098    0.0
- 1.0   1     o'    c'    n     c'        -0.4066    0.0      1.2513    0.0     -0.7507    0.0
- 1.0   1     h     c'    n     c'         0.1907    0.0      1.1212    0.0      0.0426    0.0
- 1.0   1     cp    cp    cp    cp         8.3667    0.0      1.1932    0.0      0.0000    0.0
- 1.0   1     cp    cp    cp    h          0.0000    0.0      3.9661    0.0      0.0000    0.0
- 1.0   1     h     cp    cp    h          0.0000    0.0      1.8769    0.0      0.0000    0.0
- 1.0   1     cp    cp    np    cp         0.0000    0.0      6.8517    0.0      0.0000    0.0
- 1.0   1     h     cp    np    cp         0.0000    0.0      5.6183    0.0      0.0000    0.0
- 1.0   1     cp    cp    cp    np         0.0000    0.0      4.7675    0.0      0.0000    0.0
- 1.0   1     h     cp    cp    np         0.0000    0.0      3.6689    0.0      0.0000    0.0
- 1.0   1     np    cp    np    cp         0.0000    0.0      7.4664    0.0      0.0000    0.0
- 1.0   1     np    cp    cp    np         0.0000    0.0      8.8338    0.0      0.0000    0.0
- 1.0   1     cp    np    np    cp         0.0000    0.0     13.7232    0.0      0.0000    0.0
- 1.0   1     cp    cp    np    np         0.0000    0.0     12.0680    0.0      0.0000    0.0
- 1.0   1     h     cp    np    np         0.0000    0.0      6.3346    0.0      0.0000    0.0
- 1.0   1     cp    cp    nh    h*         0.0000    0.0      1.8202    0.0      0.0000    0.0
- 1.0   1     h     cp    nh    h*         0.0000    0.0      1.3342    0.0      0.0000    0.0
- 1.0   1     cp    cp    nh    cp        10.8765    0.0      6.3475    0.0      0.0000    0.0
- 1.0   1     h     cp    nh    cp         0.0000    0.0      3.7848    0.0      0.0000    0.0
- 1.0   1     cp    cp    cp    nh        11.5270    0.0      2.7183    0.0      0.0000    0.0
- 1.0   1     h     cp    cp    nh         0.0000    0.0      3.0202    0.0      0.0000    0.0
- 1.0   1     np    cp    nh    cp         0.0000    0.0     20.0173    0.0      0.0000    0.0
- 1.0   1     np    cp    nh    h*         0.0000    0.0      3.5096    0.0      0.0000    0.0
- 1.0   1     nh    cp    np    cp         0.0000    0.0      9.7830    0.0      0.0000    0.0
- 1.0   1     nh    cp    cp    np         0.0000    0.0      4.8266    0.0      0.0000    0.0
- 1.0   1     cp    nh    np    cp         0.0000    0.0     14.4766    0.0      0.0000    0.0
- 1.0   1     h*    nh    np    cp         0.0000    0.0      7.4549    0.0      0.0000    0.0
- 1.0   1     cp    cp    nh    np         0.0000    0.0     10.7803    0.0      0.0000    0.0
- 1.0   1     h     cp    nh    np         0.0000    0.0      4.1751    0.0      0.0000    0.0
- 1.0   1     cp    cp    np    nh         0.0000    0.0      5.1942    0.0      0.0000    0.0
- 1.0   1     h     cp    np    nh         0.0000    0.0      5.2455    0.0      0.0000    0.0
- 1.0   1     cp    cp    op    cp         0.0000    0.0     27.5402    0.0      0.0000    0.0
- 1.0   1     h     cp    op    cp         0.0000    0.0      2.6043    0.0      0.0000    0.0
- 1.0   1     cp    cp    cp    op         0.0000    0.0     10.6923    0.0      0.0000    0.0
- 1.0   1     h     cp    cp    op         0.0000    0.0      3.3516    0.0      0.0000    0.0
- 1.0   1     np    cp    op    cp         0.0000    0.0     30.4292    0.0      0.0000    0.0
- 1.0   1     op    cp    np    cp         0.0000    0.0     15.3660    0.0      0.0000    0.0
- 1.0   1     np    cp    cp    op         0.0000    0.0      9.7415    0.0      0.0000    0.0
- 1.0   1     op    cp    np    np         0.0000    0.0     11.8577    0.0      0.0000    0.0
- 1.0   1     cp    cp    sp    cp         0.0000    0.0     31.5576    0.0      0.0000    0.0
- 1.0   1     h     cp    sp    cp         0.0000    0.0      4.2145    0.0      0.0000    0.0
- 1.0   1     cp    cp    cp    sp         0.0000    0.0      9.2097    0.0      0.0000    0.0
- 1.0   1     h     cp    cp    sp         0.0000    0.0      3.7957    0.0      0.0000    0.0
- 1.0   1     np    cp    sp    cp         0.0000    0.0     21.1715    0.0      0.0000    0.0
- 1.0   1     sp    cp    np    cp         0.0000    0.0     13.6743    0.0      0.0000    0.0
- 1.0   1     np    cp    cp    sp         0.0000    0.0      8.5974    0.0      0.0000    0.0
- 1.0   1     sp    cp    np    np         0.0000    0.0     11.5762    0.0      0.0000    0.0
- 1.0   1     nh    cp    nh    cp         0.0000    0.0     23.0443    0.0      0.0000    0.0
- 1.0   1     nh    cp    nh    h*         0.0000    0.0      7.0570    0.0      0.0000    0.0
- 1.0   1     nh    cp    cp    nh         0.0000    0.0     12.7748    0.0      0.0000    0.0
- 1.0   1     cp    cp    cp    o          0.0000    0.0      4.8498    0.0      0.0000    0.0
- 1.0   1     h     cp    cp    o          0.0000    0.0      1.7234    0.0      0.0000    0.0
- 1.0   1     cp    cp    o     h*        -0.6900    0.0      0.5097    0.0      0.0095    0.0
- 1.0   1     c     cp    cp    cp         0.0000    0.0      4.4072    0.0      0.0000    0.0
- 1.0   1     c     cp    cp    h          0.0000    0.0      1.5590    0.0      0.0000    0.0
- 1.0   1     h     c     cp    cp        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
- 1.0   1     cp    cp    cp    nn         0.0000    0.0      5.3826    0.0      0.0000    0.0
- 1.0   1     h     cp    cp    nn         0.0000    0.0      1.3331    0.0      0.0000    0.0
- 1.0   1     cp    cp    nn    h*         0.0000    0.0      1.2190    0.0      0.0000    0.0
- 1.0   1     nn    cp    np    cp         0.0000    0.0      6.7119    0.0      0.0000    0.0
- 1.0   1     np    cp    nn    h*         0.0000    0.0      2.0184    0.0      0.0000    0.0
- 1.0   1     c     c     n+    h+        -0.8792    0.0     -0.5978    0.0     -0.3242    0.0
- 1.0   1     h     c     n+    h+        -0.2458    0.0     -0.2789    0.0     -0.0294    0.0
- 1.0   1     c     c     c     n+        -1.9394    0.0      0.0086    0.0      0.2775    0.0
- 1.0   1     h     c     c     n+        -0.2179    0.0     -0.4127    0.0     -0.1252    0.0
- 1.0   1     h     c     n+    c          0.3624    0.0      0.1012    0.0     -0.2486    0.0
- 1.0   1     c     c     n+    c          0.7077    0.0     -0.3744    0.0     -0.1914    0.0
- 1.0   1     h     c     c-    o-        -2.5999    0.0      1.0488    0.0     -0.2089    0.0
- 1.0   1     c     c     c     c-        -0.4054    0.0      0.4825    0.0      0.4345    0.0
- 1.0   1     c-    c     c     h         -1.2767    0.0      0.5949    0.0      0.2379    0.0
- 1.0   1     c     c     c-    o-         1.7311    0.0      1.8510    0.0     -0.1933    0.0
- 1.0   1     nr    c+    nr    h*        -7.2378    0.0      1.9150    0.0      0.1436    0.0
- 1.0   1     h     c     c     nr        -0.5336    0.0     -0.0444    0.0     -0.1432    0.0
- 1.0   1     c     c     nr    c+        -5.4418    0.0     -0.0437    0.0      0.8035    0.0
- 1.0   1     c     c     nr    h*        -5.0724    0.0     -0.4980    0.0     -0.4381    0.0
- 1.0   1     h     c     nr    c+         2.8272    0.0     -0.3930    0.0     -0.3847    0.0
- 1.0   1     h     c     nr    h*         1.2659    0.0     -0.7739    0.0      0.0378    0.0
- 1.0   1     nr    c+    nr    c         -0.6197    0.0      3.0539    0.0      0.1861    0.0
- 1.1   1     h     c     n=    cr         0.5865    0.0     -0.5482    0.0     -0.2767    0.0
- 2.0   3     h     c     n=1   cr         0.5865    0.0     -0.5482    0.0     -0.2767    0.0
- 2.0   3     h     c     n=2   cr         0.5865    0.0     -0.5482    0.0     -0.2767    0.0
- 1.1   1     c     n=    cr    nr        -7.3589    0.0      0.4643    0.0     -0.1098    0.0
- 2.0   3     c     n=1   cr    nr        -7.3589    0.0      0.4643    0.0     -0.1098    0.0
- 2.0   3     c     n=2   cr    nr        -7.3589    0.0      0.4643    0.0     -0.1098    0.0
- 1.1   1     c     c     n=    cr         0.0143    0.0     -0.0132    0.0      0.0091    0.0
- 2.0   3     c     c     n=1   cr         0.0143    0.0     -0.0132    0.0      0.0091    0.0
- 2.0   3     c     c     n=2   cr         0.0143    0.0     -0.0132    0.0      0.0091    0.0
- 1.1   1     h     c     c     n=        -0.0228    0.0      0.0280    0.0     -0.1863    0.0
- 2.0   3     h     c     c     n=1       -0.0228    0.0      0.0280    0.0     -0.1863    0.0
- 2.0   3     h     c     c     n=2       -0.0228    0.0      0.0280    0.0     -0.1863    0.0
- 1.1   1     h*    nr    cr    n=        -0.7358    0.0      0.4643    0.0     -1.1098    0.0
- 2.0   3     h*    nr    cr    n=1       -0.7358    0.0      0.4643    0.0     -1.1098    0.0
- 2.0   3     h*    nr    cr    n=2       -0.7358    0.0      0.4643    0.0     -1.1098    0.0
- 1.1   1     n=    c     c     c          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 2.0   3     n=1   c     c     c          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 2.0   3     n=2   c     c     c          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.1   1     nr    cr    nr    h*        -7.2378    0.0      1.9150    0.0      0.1436    0.0
- 1.3   1     c'    c     n+    h+        -0.8792    0.0     -0.5978    0.0     -0.3242    0.0
- 1.3   4     c*    c     n+    h+        -0.8792    0.0     -0.5978    0.0     -0.3242    0.0
- 1.3   1     n+    c     c'    o'         0.0899    0.0      0.1220    0.0      0.0905    0.0
- 1.3   1     n     c     c     o         -0.1820    0.0     -0.1084    0.0     -0.7047    0.0
- 1.3   1     cp    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   1     cp    c     c     h         -0.0228    0.0      0.0280    0.0     -0.1863    0.0
- 1.3   1     c'    c     c     cp         0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   1     c     c     cp    cp        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
- 1.3   1     c     c     cp    np        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
- 1.3   1     h     c     cp    np        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
- 1.3   1     c     cp    cp    nh         0.0000    0.0      3.0202    0.0      0.0000    0.0
- 1.3   1     c     cp    np    cp         0.0000    0.0      5.6183    0.0      0.0000    0.0
- 1.3   1     c-    c     n     c'        -0.0688    0.0      0.0762    0.0     -0.0618    0.0
- 1.3   1     c-    c     n     h*         0.0546    0.0      0.0756    0.0      0.0728    0.0
- 1.3   1     n     c     c-    o-         0.0899    0.0      0.1220    0.0      0.0905    0.0
- 1.3   1     c-    c     c     cp         0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   1     n+    c     c'    n         -0.0892    0.0      0.1259    0.0     -0.0884    0.0
- 1.3   1     c'    c     c     c-         0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   1     s     c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   1     c'    c     c     s          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   1     c-    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   1     c'    c     c     o         -0.0858    0.0     -0.1320    0.0     -0.5909    0.0
- 1.3   4     c*    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
- 1.3   4     c*    c     c     c'        -1.2352    0.0     -0.2551    0.0     -0.1335    0.0
- 1.4   1     h     c     o     cp         0.9513    0.0      0.1155    0.0      0.0720    0.0
- 1.4   1     cp    cp    o     c          0.0000    0.0      1.8000    0.0      0.0000    0.0
- 1.5   1     cp    c     cp    cp        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
-
-
-
-#angle-angle-torsion_1	cff91
-
->  E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
-!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
-!---- ---    ----  ----  ----  ----    --------------
- 1.0   1     h     c     c     h        -12.5640
- 1.0   1     c     c     c     h        -16.1640
- 1.0   1     c     c     c     c        -22.0450
- 1.0   1     c     c=    c=    c         -5.5205
- 2.0   3     c     c=    c=1   c         -5.5205
- 2.0   3     c     c=    c=2   c         -5.5205
- 1.0   1     c     c=    c=    h         -7.6912
- 2.0   3     c     c=    c=1   h         -7.6912
- 2.0   3     c     c=    c=2   h         -7.6912
- 2.0   3     c     c=1   c=    h         -7.6912
- 2.0   3     c     c=1   c=1   h         -7.6912
- 2.0   3     c     c=1   c=2   h         -7.6912
- 2.0   3     c     c=2   c=    h         -7.6912
- 2.0   3     c     c=2   c=1   h         -7.6912
- 2.0   3     c     c=2   c=2   h         -7.6912
- 1.0   1     h     c=    c=    h         -7.0058
- 2.0   3     h     c=    c=1   h         -7.0058
- 2.0   3     h     c=    c=2   h         -7.0058
- 1.0   1     c     c     c=    c=       -20.3707
- 2.0   3     c     c     c=    c=1      -20.3707
- 2.0   3     c     c     c=    c=2      -20.3707
- 2.0   3     c     c     c=1   c=       -20.3707
- 2.0   3     c     c     c=1   c=1      -20.3707
- 2.0   3     c     c     c=1   c=2      -20.3707
- 2.0   3     c     c     c=2   c=       -20.3707
- 2.0   3     c     c     c=2   c=1      -20.3707
- 2.0   3     c     c     c=2   c=2      -20.3707
- 1.0   1     h     c     c=    c=       -13.6826
- 2.0   3     h     c     c=    c=1      -13.6826
- 2.0   3     h     c     c=    c=2      -13.6826
- 2.0   3     h     c     c=1   c=       -13.6826
- 2.0   3     h     c     c=1   c=1      -13.6826
- 2.0   3     h     c     c=1   c=2      -13.6826
- 2.0   3     h     c     c=2   c=       -13.6826
- 2.0   3     h     c     c=2   c=1      -13.6826
- 2.0   3     h     c     c=2   c=2      -13.6826
- 1.0   1     c     c     c=    h        -16.8993
- 2.0   3     c     c     c=1   h        -16.8993
- 2.0   3     c     c     c=2   h        -16.8993
- 1.0   1     h     c     c=    h        -10.9512
- 2.0   3     h     c     c=1   h        -10.9512
- 2.0   3     h     c     c=2   h        -10.9512
- 1.0   1     c     c     c     c=       -27.9127
- 2.0   3     c     c     c     c=1      -27.9127
- 2.0   3     c     c     c     c=2      -27.9127
- 1.0   1     c=    c     c     h        -18.3717
- 2.0   3     c=1   c     c     h        -18.3717
- 2.0   3     c=2   c     c     h        -18.3717
- 1.0   1     h     c     c=    c        -12.8653
- 2.0   3     h     c     c=1   c        -12.8653
- 2.0   3     h     c     c=2   c        -12.8653
- 1.0   1     c     c     c=    c         -2.1072
- 2.0   3     c     c     c=1   c         -2.1072
- 2.0   3     c     c     c=2   c         -2.1072
- 1.0   1     c=    c     c=    c=       -20.1370
- 2.0   3     c=    c     c=1   c=       -20.1370
- 2.0   3     c=    c     c=2   c=       -20.1370
- 2.0   3     c=    c     c=    c=1      -20.1370
- 2.0   3     c=    c     c=1   c=1      -20.1370
- 2.0   3     c=    c     c=2   c=1      -20.1370
- 2.0   3     c=    c     c=    c=2      -20.1370
- 2.0   3     c=    c     c=1   c=2      -20.1370
- 2.0   3     c=    c     c=2   c=2      -20.1370
- 2.0   3     c=1   c     c=    c=       -20.1370
- 2.0   3     c=1   c     c=1   c=       -20.1370
- 2.0   3     c=1   c     c=2   c=       -20.1370
- 2.0   3     c=1   c     c=    c=1      -20.1370
- 2.0   3     c=1   c     c=1   c=1      -20.1370
- 2.0   3     c=1   c     c=2   c=1      -20.1370
- 2.0   3     c=1   c     c=    c=2      -20.1370
- 2.0   3     c=1   c     c=1   c=2      -20.1370
- 2.0   3     c=1   c     c=2   c=2      -20.1370
- 2.0   3     c=2   c     c=    c=       -20.1370
- 2.0   3     c=2   c     c=1   c=       -20.1370
- 2.0   3     c=2   c     c=2   c=       -20.1370
- 2.0   3     c=2   c     c=    c=1      -20.1370
- 2.0   3     c=2   c     c=1   c=1      -20.1370
- 2.0   3     c=2   c     c=2   c=1      -20.1370
- 2.0   3     c=2   c     c=    c=2      -20.1370
- 2.0   3     c=2   c     c=1   c=2      -20.1370
- 2.0   3     c=2   c     c=2   c=2      -20.1370
- 1.0   1     c=    c     c=    h         -8.3551
- 2.0   3     c=1   c     c=    h         -8.3551
- 2.0   3     c=2   c     c=    h         -8.3551
- 2.0   3     c=    c     c=1   h         -8.3551
- 2.0   3     c=1   c     c=1   h         -8.3551
- 2.0   3     c=2   c     c=1   h         -8.3551
- 2.0   3     c=    c     c=2   h         -8.3551
- 2.0   3     c=1   c     c=2   h         -8.3551
- 2.0   3     c=2   c     c=2   h         -8.3551
- 1.0   1     c=    c     c     c=        -9.6558
- 2.0   3     c=1   c     c     c=        -9.6558
- 2.0   3     c=2   c     c     c=        -9.6558
- 2.0   3     c=1   c     c     c=1       -9.6558
- 2.0   3     c=2   c     c     c=2       -9.6558
- 2.0   3     c=1   c     c     c=2       -9.6558
- 1.0   1     h     c     o     c        -16.4438
- 1.0   1     c     c     o     c        -19.0059
- 1.0   1     h     c     c     o        -20.2006
- 1.0   1     c     c     c     o        -29.0420
- 1.0   1     o     c     c     o        -14.0484
- 1.0   1     h     c     o     h*       -10.5093
- 1.0   1     c     c     o     h*       -12.1038
- 1.0   1     h     c     na    c        -12.5567
- 1.0   1     h     c     na    h*       -10.4258
- 1.0   1     c     c     na    h*        -7.5499
- 1.0   1     c     c     na    c        -24.3818
- 1.0   1     h     c     c     na       -15.7572
- 1.0   1     c     c     c     na       -27.3953
- 1.0   1     na    c     c     na       -11.2307
- 1.0   1     c     c     s     h        -28.1728
- 1.0   1     h     c     s     h        -18.6334
- 1.0   1     s     c     c     s        -13.9674
- 1.0   1     h     c     c     s        -13.1026
- 1.0   1     c     c     s     c        -32.8949
- 1.0   1     h     c     s     c        -26.4900
- 1.0   1     c     s     s     c        -16.7205
- 1.0   1     c     c     s     s        -24.3566
- 1.0   1     h     c     s     s        -19.9315
- 1.0   1     s     c     s     c        -16.2487
- 1.0   1     c     c     c     s        -26.7100
- 1.0   1     c     s     s     h        -28.2282
- 1.0   1     h     s     s     h        -20.9653
- 1.0   1     s     c     s     h         -7.5707
- 1.0   4     c     c     c     c*       -20.3304
- 1.0   4     c*    c     c     h        -14.3155
- 1.0   4     c     c     c*    h         -9.8926
- 1.0   4     c     c     c*    o'       -24.7000
- 1.0   4     h     c     c*    h         -9.3256
- 1.0   4     h     c     c*    o'       -23.1923
- 1.0   4     c     c     c*    c        -10.3309
- 1.0   4     h     c     c*    c        -12.8684
- 1.0   4     c*    c     c     c*        -4.2783
- 1.0   4     h     c     c*    o        -13.9734
- 1.0   4     o'    c*    o     h*       -16.1882
- 1.0   4     c     c*    o     h*       -10.5663
- 1.0   4     o     c     c*    o'       -23.6140
- 1.0   4     o'    c*    o     c        -32.9368
- 1.0   4     h     c     o     c*       -13.1500
- 1.0   4     c     c*    o     c        -12.2070
- 1.0   4     c     c     c*    o         -0.8819
- 1.0   4     c     c     o     c*       -15.7082
- 1.0   4     h     c*    o     c         -9.5860
- 1.0   4     c*    c     o     c*        -4.2319
- 1.0   4     o     c     c*    h         -2.0131
- 1.0   4     h     c*    o     h*        -6.2388
- 1.0   4     c*    c     c     o        -32.4436
- 1.0   1     o'    c'    n     c        -15.5547
- 1.0   1     o'    c'    n     h*        -7.3186
- 1.0   1     c     c'    n     c         -6.5335
- 1.0   1     c     c'    n     h*        -1.3234
- 1.0   1     h     c     c'    o'       -15.3496
- 1.0   1     h     c     c'    n        -12.2417
- 1.0   1     c'    c     n     c'        -9.2222
- 1.0   1     c     c     n     c'        -7.4314
- 1.0   1     h     c     n     c'        -8.1335
- 1.0   1     c'    c     n     h*        -0.9915
- 1.0   1     c     c     n     h*        -4.6337
- 1.0   1     h     c     n     h*        -6.6590
- 1.0   1     n     c     c'    o'        -6.5339
- 1.0   1     n     c     c'    n         -1.7888
- 1.0   1     c     c     c'    o'        -8.0190
- 1.0   1     c     c     c'    n         -5.4514
- 1.0   1     h     c     c     n        -12.7974
- 1.0   1     c'    c     c     h         -5.3624
- 1.0   1     h     c'    n     c         -5.5930
- 1.0   1     h     c'    n     h*        -5.3514
- 1.0   1     c     c     c     n         -1.0631
- 1.0   1     c     c     c     c'        -0.3801
- 1.0   1     c     c     n     c         -1.7549
- 1.0   1     h     c     n     c        -12.2367
- 1.0   1     c'    c     c     c'         0.1398
- 1.0   1     c'    c     c     n          0.3510
- 1.0   1     c'    c     n     c          0.1586
- 1.0   1     n     c'    n     h*        -1.5159
- 1.0   1     o'    c'    n     c'        -3.3556
- 1.0   1     h     c'    n     c'        -0.7515
- 1.0   1     cp    cp    cp    cp         0.0000
- 1.0   1     cp    cp    cp    h         -4.8141
- 1.0   1     h     cp    cp    h          0.3598
- 1.0   1     cp    cp    np    cp         0.0000
- 1.0   1     h     cp    np    cp        -8.7021
- 1.0   1     cp    cp    cp    np         0.0000
- 1.0   1     h     cp    cp    np        -7.3709
- 1.0   1     np    cp    np    cp         0.0000
- 1.0   1     np    cp    cp    np         0.0000
- 1.0   1     cp    np    np    cp         0.0000
- 1.0   1     cp    cp    np    np         0.0000
- 1.0   1     h     cp    np    np        -8.7693
- 1.0   1     cp    cp    nh    h*         0.1778
- 1.0   1     h     cp    nh    h*        -1.9416
- 1.0   1     cp    cp    nh    cp         0.0000
- 1.0   1     h     cp    nh    cp        -2.3617
- 1.0   1     cp    cp    cp    nh         0.0000
- 1.0   1     h     cp    cp    nh        -1.3637
- 1.0   1     np    cp    nh    cp         0.0000
- 1.0   1     np    cp    nh    h*        -5.3541
- 1.0   1     nh    cp    np    cp         0.0000
- 1.0   1     nh    cp    cp    np         0.0000
- 1.0   1     cp    nh    np    cp         0.0000
- 1.0   1     h*    nh    np    cp         5.3945
- 1.0   1     cp    cp    nh    np         0.0000
- 1.0   1     h     cp    nh    np         9.7176
- 1.0   1     cp    cp    np    nh         0.0000
- 1.0   1     h     cp    np    nh        -8.1940
- 1.0   1     cp    cp    op    cp         0.0000
- 1.0   1     h     cp    op    cp       -13.3085
- 1.0   1     cp    cp    cp    op         0.0000
- 1.0   1     h     cp    cp    op        -6.0317
- 1.0   1     np    cp    op    cp         0.0000
- 1.0   1     op    cp    np    cp         0.0000
- 1.0   1     np    cp    cp    op         0.0000
- 1.0   1     op    cp    np    np         0.0000
- 1.0   1     cp    cp    sp    cp         0.0000
- 1.0   1     h     cp    sp    cp       -12.4136
- 1.0   1     cp    cp    cp    sp         0.0000
- 1.0   1     h     cp    cp    sp        -8.2210
- 1.0   1     np    cp    sp    cp         0.0000
- 1.0   1     sp    cp    np    cp         0.0000
- 1.0   1     np    cp    cp    sp         0.0000
- 1.0   1     sp    cp    np    np         0.0000
- 1.0   1     nh    cp    nh    cp         0.0000
- 1.0   1     nh    cp    nh    h*        -0.3671
- 1.0   1     nh    cp    cp    nh         0.0000
- 1.0   1     cp    cp    cp    o        -21.0247
- 1.0   1     h     cp    cp    o          4.2296
- 1.0   1     cp    cp    o     h*        -4.6072
- 1.0   1     c     cp    cp    cp       -14.4097
- 1.0   1     c     cp    cp    h          4.4444
- 1.0   1     h     c     cp    cp        -5.8888
- 1.0   1     cp    cp    cp    nn         0.0000
- 1.0   1     h     cp    cp    nn         0.0000
- 1.0   1     cp    cp    nn    h*        -7.1755
- 1.0   1     nn    cp    np    cp         0.0000
- 1.0   1     np    cp    nn    h*        -8.0600
- 1.0   1     c     c     n+    h+       -15.9511
- 1.0   1     h     c     n+    h+        -9.0674
- 1.0   1     c     c     c     n+       -41.0718
- 1.0   1     h     c     c     n+       -18.9263
- 1.0   1     h     c     n+    c        -14.0443
- 1.0   1     c     c     n+    c        -18.1594
- 1.0   1     h     c     c-    o-       -19.4570
- 1.0   1     c     c     c     c-       -34.6290
- 1.0   1     c-    c     c     h        -15.6070
- 1.0   1     c     c     c-    o-       -28.7420
- 1.0   1     nr    c+    nr    h*        -4.4896
- 1.0   1     h     c     c     nr       -27.5064
- 1.0   1     c     c     nr    c+       -28.6245
- 1.0   1     c     c     nr    h*        -8.8981
- 1.0   1     h     c     nr    c+        -8.0135
- 1.0   1     h     c     nr    h*        -9.6278
- 1.0   1     nr    c+    nr    c        -14.5350
- 1.1   1     n=    cr    nr    h*        -4.4896
- 2.0   3     n=1   cr    nr    h*        -4.4896
- 2.0   3     n=2   cr    nr    h*        -4.4896
- 1.1   1     h     c     c     n=       -27.5064
- 2.0   3     h     c     c     n=1      -27.5064
- 2.0   3     h     c     c     n=2      -27.5064
- 1.1   1     c     c     n=    cr       -28.6245
- 2.0   3     c     c     n=1   cr       -28.6245
- 2.0   3     c     c     n=2   cr       -28.6245
- 1.1   1     h     c     n=    cr        -8.0135
- 2.0   3     h     c     n=1   cr        -8.0135
- 2.0   3     h     c     n=2   cr        -8.0135
- 1.1   1     nr    cr    n=    c        -14.5350
- 2.0   3     nr    cr    n=1   c        -14.5350
- 2.0   3     nr    cr    n=2   c        -14.5350
- 1.1   1     c     c     c     n=        0.00000
- 2.0   3     c     c     c     n=1       0.00000
- 2.0   3     c     c     c     n=2       0.00000
- 1.3   1     c'    c     n+    h+        0.00000
- 1.3   4     c*    c     n+    h+        0.00000
- 1.3   1     n+    c     c'    o'        0.00000
- 1.3   1     n     c     c     o         0.00000
- 1.3   1     cp    c     c     n         0.00000
- 1.3   1     cp    c     c     h         0.00000
- 1.3   1     c'    c     c     cp        0.00000
- 1.3   1     c     c     cp    cp        0.00000
- 1.3   1     c     c     cp    np        0.00000
- 1.3   1     h     c     cp    np        0.00000
- 1.3   1     c     cp    cp    nh        0.00000
- 1.3   1     c     cp    np    cp        0.00000
- 1.3   1     c-    c     n     c'        0.00000
- 1.3   1     c-    c     n     h*        0.00000
- 1.3   1     n     c     c-    o-        0.00000
- 1.3   1     c-    c     c     cp        0.00000
- 1.3   1     n+    c     c'    n         0.00000
- 1.3   1     c'    c     c     c-        0.00000
- 1.3   1     s     c     c     n         0.00000
- 1.3   1     c'    c     c     s         0.00000
- 1.3   1     c-    c     c     n         0.00000
- 1.3   1     c'    c     c     o         0.00000
- 1.3   4     c*    c     c     n         0.00000
- 1.3   4     c*    c     c     c'        0.00000
-
-
-
-
-
-
-
-#end_bond-torsion_3	cff91
-
-> E = (R - R0) * SUM { V(n) * cos[n*phi] }
-
-!                                                      LEFT                                   RIGHT
-!			                 -------------------------------         -------------------------------
-!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
-!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
- 1.0   1     h     c     c     h          0.2130      0.3120      0.0777
- 1.0   1     c     c     c     h          0.2486      0.2422     -0.0925          0.0814      0.0591      0.2219
- 1.0   1     c     c     c     c         -0.0732      0.0000      0.0000
- 1.0   1     c     c=    c=    c         -0.5916      0.0000     -0.5440
- 2.0   3     c     c=    c=1   c         -0.5916      0.0000     -0.5440         -0.5916      0.0000     -0.5440
- 2.0   3     c     c=    c=2   c         -0.5916      0.0000     -0.5440         -0.5916      0.0000     -0.5440
- 1.0   1     c     c=    c=    h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=    c=1   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=    c=2   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=1   c=    h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=1   c=1   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=1   c=2   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=2   c=    h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=2   c=1   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 2.0   3     c     c=2   c=2   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
- 1.0   1     h     c=    c=    h          0.7129      0.5161      0.0000
- 2.0   3     h     c=    c=1   h          0.7129      0.5161      0.0000          0.7129      0.5161      0.0000
- 2.0   3     h     c=    c=2   h          0.7129      0.5161      0.0000          0.7129      0.5161      0.0000
- 2.0   3     c     c     c=    c=         0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
- 2.0   3     c     c     c=    c=1        0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
- 2.0   3     c     c     c=    c=2        0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
- 2.0   3     c     c     c=1   c=         0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
- 2.0   3     c     c     c=2   c=         0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
- 1.0   1     h     c     c=    c=         1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
- 2.0   3     h     c     c=    c=1        1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
- 2.0   3     h     c     c=    c=2        1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
- 2.0   3     h     c     c=1   c=         1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
- 2.0   3     h     c     c=2   c=         1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
- 1.0   1     c     c     c=    h          0.1852      0.0000      0.5906          1.1730      0.0000     -0.0582
- 2.0   3     c     c     c=1   h          0.1852      0.0000      0.5906          1.1730      0.0000     -0.0582
- 2.0   3     c     c     c=2   h          0.1852      0.0000      0.5906          1.1730      0.0000     -0.0582
- 1.0   1     h     c     c=    h          0.2212      0.0000      0.0915          0.5934      0.0000      0.0424
- 2.0   3     h     c     c=1   h          0.2212      0.0000      0.0915          0.5934      0.0000      0.0424
- 2.0   3     h     c     c=2   h          0.2212      0.0000      0.0915          0.5934      0.0000      0.0424
- 1.0   1     c     c     c     c=        -0.6028      0.0000      0.7675          1.0356      0.0000      0.0506
- 2.0   3     c     c     c     c=1       -0.6028      0.0000      0.7675          1.0356      0.0000      0.0506
- 2.0   3     c     c     c     c=2       -0.6028      0.0000      0.7675          1.0356      0.0000      0.0506
- 1.0   1     c=    c     c     h          0.9856      0.0000     -0.0864          0.1954      0.0000     -0.0871
- 2.0   3     c=1   c     c     h          0.9856      0.0000     -0.0864          0.1954      0.0000     -0.0871
- 2.0   3     c=2   c     c     h          0.9856      0.0000     -0.0864          0.1954      0.0000     -0.0871
- 1.0   1     h     c     c=    c          0.2140      0.0000      0.2238          0.7648      0.0000      0.0440
- 2.0   3     h     c     c=1   c          0.2140      0.0000      0.2238          0.7648      0.0000      0.0440
- 2.0   3     h     c     c=2   c          0.2140      0.0000      0.2238          0.7648      0.0000      0.0440
- 1.0   1     c     c     c=    c          0.5103      0.0000      0.4852          0.6079      0.0000      0.1720
- 2.0   3     c     c     c=1   c          0.5103      0.0000      0.4852          0.6079      0.0000      0.1720
- 2.0   3     c     c     c=2   c          0.5103      0.0000      0.4852          0.6079      0.0000      0.1720
- 1.0   1     c=    c     c=    c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=    c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=    c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=1   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=1   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=1   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=2   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=2   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=    c     c=2   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=    c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=    c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=    c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=1   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=1   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=1   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=2   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=2   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=1   c     c=2   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=    c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=    c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=    c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=1   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=1   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=1   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=2   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=2   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 2.0   3     c=2   c     c=2   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
- 1.0   1     c=    c     c=    h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=1   c     c=    h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=2   c     c=    h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=    c     c=1   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=1   c     c=1   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=2   c     c=1   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=    c     c=2   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=1   c     c=2   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 2.0   3     c=2   c     c=2   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
- 1.0   1     c=    c     c     c=         1.0166      0.0000      0.0446
- 2.0   3     c=1   c     c     c=         1.0166      0.0000      0.0446          1.0166      0.0000      0.0446
- 2.0   3     c=2   c     c     c=         1.0166      0.0000      0.0446          1.0166      0.0000      0.0446
- 2.0   3     c=1   c     c     c=1        1.0166      0.0000      0.0446
- 2.0   3     c=2   c     c     c=2        1.0166      0.0000      0.0446
- 2.0   3     c=1   c     c     c=2        1.0166      0.0000      0.0446          1.0166      0.0000      0.0446
- 1.0   1     h     c     o     c         -0.6054      1.3339      0.9648         -0.1620      0.1564     -1.1408
- 1.0   1     c     c     o     c         -0.2456      1.0517     -0.7795          0.4741      1.2635      0.5576
- 1.0   1     h     c     c     o          0.9681      0.9551      0.0436          0.5903      0.6669      0.8584
- 1.0   1     c     c     c     o         -0.3190      0.4411     -0.7174          1.1538      0.8409     -0.9138
- 1.0   1     o     c     c     o          1.0165      0.7553     -0.4609
- 1.0   1     h     c     o     h*        -1.7554      1.3145      0.2263          0.2493      0.6803      0.0000
- 1.0   1     c     c     o     h*        -0.5800      0.9004      0.0000          0.0000      0.5343      0.9025
- 1.0   1     h     c     na    c         -0.5892      0.7140      0.3505          0.0628      0.0873     -0.0882
- 1.0   1     h     c     na    h*        -1.1685      0.9266     -0.0993          0.0850      0.3061      0.2104
- 1.0   1     c     c     na    h*        -0.9466      0.9356     -0.5542          0.0570      0.0625      0.4112
- 1.0   1     c     c     na    c          0.0997     -0.0046     -0.2657         -0.0128     -0.0495     -0.1079
- 1.0   1     h     c     c     na         0.1960      0.7056      0.1120          0.1022      0.2090      0.6433
- 1.0   1     c     c     c     na         0.1032      0.5896     -0.4836          0.0579     -0.0043     -0.1906
- 1.0   1     na    c     c     na         0.0286      0.0566     -0.0493
- 1.0   1     c     c     s     h          0.1026      0.0936     -0.0404         -0.3008      0.0606      0.4501
- 1.0   1     h     c     s     h          0.4376      0.2001     -1.0696          0.2902      0.0695      0.1726
- 1.0   1     s     c     c     s         -0.3252      0.5008      0.5191
- 1.0   1     h     c     c     s         -0.1526     -0.3710      0.1048          1.0661      0.3298      0.4250
- 1.0   1     c     c     s     c         -0.2542     -0.7984     -0.6525         -0.3047     -0.0109     -0.3763
- 1.0   1     h     c     s     c         -0.4100      0.0668      0.4187          0.2592     -0.0166      0.1306
- 1.0   1     c     s     s     c         -0.0160      0.0642     -0.0775
- 1.0   1     c     c     s     s         -0.0989     -0.1548     -0.1585          0.1090     -0.4514     -0.2840
- 1.0   1     h     c     s     s          0.0538     -0.3336      0.3458          0.0339      0.7691     -0.2377
- 1.0   1     s     c     s     c          0.1282     -0.1663      0.1418          0.1282     -0.1663      0.1418
- 1.0   1     c     c     c     s         -0.1586     -0.7244     -0.2608         -0.7991     -0.9590      0.5855
- 1.0   1     c     s     s     h          0.2475      0.6411      0.2772          0.0526      0.2152      0.0004
- 1.0   1     h     s     s     h         -0.0171      0.5036      0.0749
- 1.0   1     s     c     s     h         -0.0051     -0.0077      0.0332          0.0477     -0.0121      0.0282
- 1.0   4     c     c     c     c*        -1.9497     -1.4949      0.1225         -1.5243     -1.0182     -0.2416
- 1.0   4     c*    c     c     h          0.2217      0.4780     -0.0817          0.0870      0.5143     -0.2448
- 1.0   4     c     c     c*    h          0.9339      1.2459      0.1801         -0.3141     -0.5118      0.3186
- 1.0   4     c     c     c*    o'         1.5188      0.8667      0.2685          0.4883     -0.3582      0.3711
- 1.0   4     h     c     c*    h          0.7414      0.6431      0.3941          0.2593     -0.0896      0.1890
- 1.0   4     h     c     c*    o'         2.9036      0.5307      0.1439          0.0536     -0.2775      0.1463
- 1.0   4     c     c     c*    c         -0.3054      0.5117      0.1196          0.0055     -0.2149      0.1461
- 1.0   4     h     c     c*    c          1.2635      0.7301      0.4455          0.1069     -0.4290     -0.0369
- 1.0   4     c*    c     c     c*         0.8618      0.7987      0.3127
- 1.0   4     h     c     c*    o          0.7800      1.3339      0.3268          0.4160     -0.1140      0.7099
- 1.0   4     o'    c*    o     h*        -8.0054      3.3904      1.6447          1.7711     -2.7508     -2.6099
- 1.0   4     c     c*    o     h*        -2.0773      0.1649      0.3832         -0.4052     -3.0652      1.3562
- 1.0   4     o     c     c*    o'         0.8761      0.3895     -0.5940          3.0121     -2.8208      1.7493
- 1.0   4     o'    c*    o     c         -4.2421     10.1102      1.6824          0.0882     -2.4309     -0.7426
- 1.0   4     h     c     o     c*         0.9589      0.9190     -0.6015          0.2282      2.2998     -0.4473
- 1.0   4     c     c*    o     c          0.1928      1.3187      0.8599          0.0004     -1.0975      0.4831
- 1.0   4     c     c     c*    o          0.8660      0.2340      0.2903          2.4127     -1.0894      0.1203
- 1.0   4     c     c     o     c*        -1.2164     -0.1715     -0.0964          0.2560      0.8133     -0.0728
- 1.0   4     h     c*    o     c         -1.6774      1.7552      0.8319          1.5173     -1.5292      1.4230
- 1.0   4     c*    c     o     c*        -0.2051     -0.3586      0.5647          0.0112      1.3736      0.6835
- 1.0   4     o     c     c*    h          0.1839      0.3790     -0.4879          0.6210     -1.1876     -0.3059
- 1.0   4     h     c*    o     h*        -1.8839      1.7260     -0.3706         -0.4431     -0.0596      0.3788
- 1.0   4     c*    c     c     o         -2.5523     -5.9240     -2.4224         -4.8427     -2.4399     -3.2517
- 1.0   1     o'    c'    n     c          0.1226     -2.1326      0.5581          0.1598      0.7253     -0.1007
- 1.0   1     o'    c'    n     h*        -0.7604     -2.6431      1.2467          0.1214      0.1936      0.0816
- 1.0   1     c     c'    n     c          0.0933     -0.4631      0.2883          0.2299     -0.1141     -0.1424
- 1.0   1     c     c'    n     h*        -0.6979      0.5619      0.4212          0.6413      0.1676      0.1440
- 1.0   1     h     c     c'    o'         1.2143      0.2831      0.3916         -0.2298      0.0354      0.3853
- 1.0   1     h     c     c'    n         -0.0268      0.7836      0.0035          0.3552     -0.2685      0.5834
- 1.0   1     c'    c     n     c'        -0.1788      0.2144     -0.2799         -0.4449      0.4259     -0.4353
- 1.0   1     c     c     n     c'        -0.2033      0.0035      0.0560         -0.1245     -0.9369      0.7781
- 1.0   1     h     c     n     c'        -0.3667      0.8197      0.1335          0.2292      1.1732     -0.0580
- 1.0   1     c'    c     n     h*         0.1092      0.3359      0.0922          0.9007      0.2966      0.0585
- 1.0   1     c     c     n     h*         0.1320      0.0015      0.1324         -0.0992     -0.0727     -0.4139
- 1.0   1     h     c     n     h*        -0.8983      0.2826      0.0881         -0.4894      0.1644      0.3105
- 1.0   1     n     c     c'    o'        -0.0762      0.2614      0.1618          1.0046     -0.3307      0.6519
- 1.0   1     n     c     c'    n         -0.1738      0.0719     -0.5968         -0.0127      0.0194     -0.9570
- 1.0   1     c     c     c'    o'         0.2654      0.0503      0.1046         -0.2810      0.0816     -0.1522
- 1.0   1     c     c     c'    n         -0.2631     -0.0076     -0.1145         -0.2751     -0.3058     -0.1767
- 1.0   1     h     c     c     n         -0.0601     -0.3763     -0.1876          0.3022      0.2513      0.4641
- 1.0   1     c'    c     c     h         -0.0204      0.3628     -0.4426         -0.0097     -0.0315     -0.0755
- 1.0   1     h     c'    n     c         -0.5926     -0.0045      0.1486         -0.5331      0.5728     -0.0646
- 1.0   1     h     c'    n     h*        -0.2569      0.4785      0.3565          0.0984      0.5577      0.1172
- 1.0   1     c     c     c     n          0.0742      0.0105      0.0518         -0.0797     -0.0406      0.0255
- 1.0   1     c     c     c     c'         0.0062     -0.0002      0.0036          0.0055      0.0060     -0.0009
- 1.0   1     c     c     n     c         -0.1252     -0.1130     -0.0771         -0.0819     -0.0073     -0.0932
- 1.0   1     h     c     n     c         -1.3479      0.7998      0.6752          0.1251      0.3245     -0.0745
- 1.0   1     c'    c     c     c'         0.0054     -0.0005     -0.0045
- 1.0   1     c'    c     c     n         -0.1317     -0.1114     -0.1157         -0.1685     -0.1479     -0.1479
- 1.0   1     c'    c     n     c          0.0667     -0.0791     -0.0926          0.0182     -0.0906     -0.0804
- 1.0   1     n     c'    n     h*         0.0769     -0.5294     -0.0042         -0.4880     -0.7127      0.1319
- 1.0   1     o'    c'    n     c'        -0.7019      0.8305     -0.6874          0.1726     -0.4823      0.2666
- 1.0   1     h     c'    n     c'         0.1143      0.1475      0.1538         -0.2108     -0.4200     -0.2274
- 1.0   1     cp    cp    cp    cp        -0.1185      6.3204      0.0000
- 1.0   1     cp    cp    cp    h          0.0000     -6.8958      0.0000          0.0000     -0.4669      0.0000
- 1.0   1     h     cp    cp    h          0.0000     -0.6890      0.0000
- 1.0   1     cp    cp    np    cp         0.0000      1.9805      0.0000          0.0000     -6.3497      0.0000
- 1.0   1     h     cp    np    cp         0.0000     -1.0221      0.0000          0.0000     -4.8509      0.0000
- 1.0   1     cp    cp    cp    np         0.0000      6.2672      0.0000          0.0000     -6.2992      0.0000
- 1.0   1     h     cp    cp    np         0.0000     -1.2311      0.0000          0.0000     -1.9352      0.0000
- 1.0   1     np    cp    np    cp         0.0000     -3.6669      0.0000          0.0000     -3.6669      0.0000
- 1.0   1     np    cp    cp    np         0.0000      3.3210      0.0000
- 1.0   1     cp    np    np    cp         0.0000     -7.7834      0.0000
- 1.0   1     cp    cp    np    np         0.0000     -6.3092      0.0000          0.0000     -7.0651      0.0000
- 1.0   1     h     cp    np    np         0.0000     -0.8462      0.0000          0.0000     -6.5512      0.0000
- 1.0   1     cp    cp    nh    h*         0.0000      0.5529      0.0000          0.0000      1.4827      0.0000
- 1.1   1     cp    cp    nh    hi         0.0000      0.5529      0.0000          0.0000      1.4827      0.0000
- 1.0   1     h     cp    nh    h*         0.0000     -1.3013      0.0000          0.0000      0.5984      0.0000
- 1.1   1     h     cp    nh    hi         0.0000     -1.3013      0.0000          0.0000      0.5984      0.0000
- 1.0   1     cp    cp    nh    cp         7.8553     -6.9841      0.0000          3.8492     -3.6376      0.0000
- 1.0   1     h     cp    nh    cp         0.0000     -2.5423      0.0000          0.0000     -7.1818      0.0000
- 1.0   1     cp    cp    cp    nh       -10.5196     -4.0642      0.0000         24.2413     -1.8113      0.0000
- 1.0   1     h     cp    cp    nh         0.0000     -1.8838      0.0000          0.0000     -4.1027      0.0000
- 1.0   1     np    cp    nh    cp         0.0000     -7.2477      0.0000          0.0000      8.5617      0.0000
- 1.0   1     np    cp    nh    h*         0.0000      5.5530      0.0000          0.0000     -1.0387      0.0000
- 1.1   1     np    cp    nh    hi         0.0000      5.5530      0.0000          0.0000     -1.0387      0.0000
- 1.0   1     nh    cp    np    cp         0.0000     -8.2237      0.0000          0.0000    -13.8845      0.0000
- 1.0   1     nh    cp    cp    np         0.0000     15.4529      0.0000          0.0000    -11.7968      0.0000
- 1.0   1     cp    nh    np    cp         0.0000     -6.2085      0.0000          0.0000     -3.9886      0.0000
- 1.0   1     h*    nh    np    cp         0.0000      5.5956      0.0000          0.0000     -5.2773      0.0000
- 1.1   1     hi    nh    np    cp         0.0000      5.5956      0.0000          0.0000     -5.2773      0.0000
- 1.0   1     cp    cp    nh    np         0.0000    -13.9860      0.0000          0.0000     -2.4583      0.0000
- 1.0   1     h     cp    nh    np         0.0000     -5.0676      0.0000          0.0000     -5.0077      0.0000
- 1.0   1     cp    cp    np    nh         0.0000    -11.5905      0.0000          0.0000      0.0442      0.0000
- 1.0   1     h     cp    np    nh         0.0000     -2.4778      0.0000          0.0000     -2.6683      0.0000
- 1.0   1     cp    cp    op    cp         0.0000    -10.4096      0.0000          0.0000    -22.4567      0.0000
- 1.0   1     h     cp    op    cp         0.0000     -4.3953      0.0000          0.0000     -6.7824      0.0000
- 1.0   1     cp    cp    cp    op         0.0000    -30.5414      0.0000          0.0000    -19.3285      0.0000
- 1.0   1     h     cp    cp    op         0.0000     -2.2536      0.0000          0.0000     -5.7259      0.0000
- 1.0   1     np    cp    op    cp         0.0000     -6.6177      0.0000          0.0000    -19.1321      0.0000
- 1.0   1     op    cp    np    cp         0.0000      0.5426      0.0000          0.0000    -32.3259      0.0000
- 1.0   1     np    cp    cp    op         0.0000    -29.5950      0.0000          0.0000    -16.2318      0.0000
- 1.0   1     op    cp    np    np         0.0000     -9.7987      0.0000          0.0000    -29.4681      0.0000
- 1.0   1     cp    cp    sp    cp         0.0000     -9.1100      0.0000          0.0000    -18.7776      0.0000
- 1.0   1     h     cp    sp    cp         0.0000     -3.7649      0.0000          0.0000     -2.0958      0.0000
- 1.0   1     cp    cp    cp    sp         0.0000    -30.7924      0.0000          0.0000    -24.8529      0.0000
- 1.0   1     h     cp    cp    sp         0.0000     -2.0724      0.0000          0.0000     -0.6978      0.0000
- 1.0   1     np    cp    sp    cp         0.0000     31.4198      0.0000          0.0000    -20.9832      0.0000
- 1.0   1     sp    cp    np    cp         0.0000     -4.0502      0.0000          0.0000    -43.8459      0.0000
- 1.0   1     np    cp    cp    sp         0.0000    -27.7459      0.0000          0.0000    -17.3693      0.0000
- 1.0   1     sp    cp    np    np         0.0000     -2.8184      0.0000          0.0000    -37.3597      0.0000
- 1.0   1     nh    cp    nh    cp         0.0000     -6.0684      0.0000          0.0000     -6.0684      0.0000
- 1.0   1     nh    cp    nh    h*         0.0000     -4.6086      0.0000          0.0000     -0.2994      0.0000
- 1.1   1     nh    cp    nh    hi         0.0000     -4.6086      0.0000          0.0000     -0.2994      0.0000
- 1.0   1     nh    cp    cp    nh         0.0000      1.0731      0.0000
- 1.0   1     cp    cp    cp    o          0.0000      0.2655      0.0000          0.0000      4.8905      0.0000
- 1.0   1     h     cp    cp    o          0.0000     -1.5867      0.0000          0.0000      4.2641      0.0000
- 1.0   1     cp    cp    o     h*         0.9000     -1.3456      1.1900          3.4132      0.5873     -0.1323
- 1.0   1     c     cp    cp    cp         0.0000      0.2421      0.0000          0.0000     -0.6918      0.0000
- 1.0   1     c     cp    cp    h          0.0000     -1.7970      0.0000          0.0000     -0.4879      0.0000
- 1.0   1     h     c     cp    cp         1.3997      0.7756      0.0000         -0.5835      1.1220      0.3978
- 1.0   1     cp    cp    cp    nn         0.0000     -6.5404      0.0000          0.0000     -7.3477      0.0000
- 1.0   1     h     cp    cp    nn         0.0000     -2.6482      0.0000          0.0000     -1.6402      0.0000
- 1.0   1     cp    cp    nn    h*         0.0000     -3.7281      0.0000          0.0000      0.2849      0.0000
- 1.0   1     nn    cp    np    cp         0.0000     -0.1327      0.0000          0.0000     -5.7542      0.0000
- 1.0   1     np    cp    nn    h*         0.0000     -2.7288      0.0000          0.0000     -0.7643      0.0000
- 1.0   1     c     c     n+    h+         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     h     c     n+    h+         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     c     c     c     n+         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     h     c     c     n+         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     h     c     n+    c          0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     c     c     n+    c          0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     h     c     c-    o-         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     c     c     c     c-         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     c-    c     c     h          0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     c     c     c-    o-         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     nr    c+    nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     h     c     c     nr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     c     c     nr    c+         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     c     c     nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     h     c     nr    c+         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     h     c     nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.0   1     nr    c+    nr    c          0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.1   1     n=    cr    nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     n=1   cr    nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     n=2   cr    nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.1   1     h     c     c     n=         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     h     c     c     n=1        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     h     c     c     n=2        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.1   1     c     c     n=    cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     c     c     n=1   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     c     c     n=2   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.1   1     c     c     c     n=         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     c     c     c     n=1        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     c     c     c     n=2        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.1   1     h     c     n=    cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     h     c     n=1   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     h     c     n=2   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.1   1     c     n=    cr    nr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     c     n=1   cr    nr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 2.0   3     c     n=2   cr    nr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   4     c*    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n+    c     c'    o'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n     c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     cp    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     cp    c     c     h         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     c     cp    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     h     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     cp    cp    nh        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     cp    np    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     n     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     n     h*        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n     c     c-    o-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n+    c     c'    n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     c-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     s     c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     s         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   4     c*    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   4     c*    c     c     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
-
-
-
-#middle_bond-torsion_3	cff91
-
-> E = (R - R0) * 
->      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
-
-!Ver  Ref     I     J     K     L	   F(1)        F(2)        F(3)
-!---- ---    ----  ----  ----  ----     --------     -------     -------
- 1.0   1     h     c     c     h        -14.2610     -0.5322     -0.4864
- 1.0   1     c     c     c     h        -14.8790     -3.6581     -0.3138
- 1.0   1     c     c     c     c        -17.7870     -7.1877      0.0000
- 1.0   1     c     c=    c=    c         -0.1899      5.5768      0.0000
- 2.0   3     c     c=    c=1   c         -0.1899      5.5768      0.0000
- 2.0   3     c     c=    c=2   c         -0.1899      5.5768      0.0000
- 1.0   1     c     c=    c=    h          1.1220      6.0669      0.0000
- 2.0   3     c     c=    c=1   h          1.1220      6.0669      0.0000
- 2.0   3     c     c=    c=2   h          1.1220      6.0669      0.0000
- 2.0   3     c     c=1   c=    h          1.1220      6.0669      0.0000
- 2.0   3     c     c=1   c=1   h          1.1220      6.0669      0.0000
- 2.0   3     c     c=1   c=2   h          1.1220      6.0669      0.0000
- 2.0   3     c     c=2   c=    h          1.1220      6.0669      0.0000
- 2.0   3     c     c=2   c=1   h          1.1220      6.0669      0.0000
- 2.0   3     c     c=2   c=2   h          1.1220      6.0669      0.0000
- 1.0   1     h     c=    c=    h          0.8558      6.3911      0.0000
- 2.0   3     h     c=    c=1   h          0.8558      6.3911      0.0000
- 2.0   3     h     c=    c=2   h          0.8558      6.3911      0.0000
- 1.0   1     c     c     c=    c=        -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=1   c=        -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=2   c=        -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=    c=1       -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=1   c=1       -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=2   c=1       -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=    c=2       -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=1   c=2       -2.1444      0.0000     -0.1038
- 2.0   3     c     c     c=2   c=2       -2.1444      0.0000     -0.1038
- 1.0   1     h     c     c=    c=        -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=1   c=        -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=2   c=        -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=    c=1       -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=1   c=1       -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=2   c=1       -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=    c=2       -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=1   c=2       -1.5727      0.0000      0.6565
- 2.0   3     h     c     c=2   c=2       -1.5727      0.0000      0.6565
- 1.0   1     c     c     c=    h          1.2814      0.0000     -1.1022
- 2.0   3     c     c     c=1   h          1.2814      0.0000     -1.1022
- 2.0   3     c     c     c=2   h          1.2814      0.0000     -1.1022
- 1.0   1     h     c     c=    h          1.8730      0.0000     -0.3702
- 2.0   3     h     c     c=1   h          1.8730      0.0000     -0.3702
- 2.0   3     h     c     c=2   h          1.8730      0.0000     -0.3702
- 1.0   1     c     c     c     c=        -2.2408      0.0000     -5.4870
- 2.0   3     c     c     c     c=1       -2.2408      0.0000     -5.4870
- 2.0   3     c     c     c     c=2       -2.2408      0.0000     -5.4870
- 1.0   1     c=    c     c     h         -5.0113      0.0000      0.5895
- 2.0   3     c=1   c     c     h         -5.0113      0.0000      0.5895
- 2.0   3     c=2   c     c     h         -5.0113      0.0000      0.5895
- 1.0   1     h     c     c=    c          1.8427      0.0000     -0.2743
- 2.0   3     h     c     c=1   c          1.8427      0.0000     -0.2743
- 2.0   3     h     c     c=2   c          1.8427      0.0000     -0.2743
- 1.0   1     c     c     c=    c          0.5332      0.0000     -3.2287
- 2.0   3     c     c     c=1   c          0.5332      0.0000     -3.2287
- 2.0   3     c     c     c=2   c          0.5332      0.0000     -3.2287
- 1.0   1     c=    c     c=    c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=1   c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=2   c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=    c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=1   c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=2   c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=    c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=1   c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=    c     c=2   c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=    c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=1   c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=2   c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=    c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=1   c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=2   c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=    c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=1   c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=1   c     c=2   c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=    c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=1   c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=2   c=        -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=    c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=1   c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=2   c=1       -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=    c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=1   c=2       -1.6681      0.0000     -0.9939
- 2.0   3     c=2   c     c=2   c=2       -1.6681      0.0000     -0.9939
- 1.0   1     c=    c     c=    h          2.9454      0.0000     -0.2084
- 2.0   3     c=    c     c=1   h          2.9454      0.0000     -0.2084
- 2.0   3     c=    c     c=2   h          2.9454      0.0000     -0.2084
- 2.0   3     c=1   c     c=    h          2.9454      0.0000     -0.2084
- 2.0   3     c=1   c     c=1   h          2.9454      0.0000     -0.2084
- 2.0   3     c=1   c     c=2   h          2.9454      0.0000     -0.2084
- 2.0   3     c=2   c     c=    h          2.9454      0.0000     -0.2084
- 2.0   3     c=2   c     c=1   h          2.9454      0.0000     -0.2084
- 2.0   3     c=2   c     c=2   h          2.9454      0.0000     -0.2084
- 1.0   1     c=    c     c     c=        -0.3546      0.0000      0.0483
- 2.0   3     c=1   c     c     c=        -0.3546      0.0000      0.0483
- 2.0   3     c=2   c     c     c=        -0.3546      0.0000      0.0483
- 2.0   3     c=1   c     c     c=1       -0.3546      0.0000      0.0483
- 2.0   3     c=2   c     c     c=2       -0.3546      0.0000      0.0483
- 2.0   3     c=1   c     c     c=2       -0.3546      0.0000      0.0483
- 1.0   1     h     c     o     c         -6.8007     -4.6546     -1.4101
- 1.0   1     c     c     o     c         -5.9288     -2.7007     -0.3175
- 1.0   1     h     c     c     o        -16.7975     -1.2296     -0.2750
- 1.0   1     c     c     c     o        -21.8842     -7.6764     -0.6868
- 1.0   1     o     c     c     o        -17.2585     -3.6157     -0.8364
- 1.0   1     h     c     o     h*         0.0000      0.9241     -0.5889
- 1.0   1     c     c     o     h*         1.2472      0.0000      0.7485
- 1.0   1     h     c     na    c         -6.4529     -6.8122     -1.1632
- 1.0   1     h     c     na    h*        -3.4611      1.6996     -0.6007
- 1.0   1     c     c     na    h*        -2.2208      0.5479     -0.3527
- 1.0   1     c     c     na    c         -8.0036     -7.7321     -3.0640
- 1.0   1     h     c     c     na       -10.4959     -0.7647     -0.0545
- 1.0   1     c     c     c     na       -15.4174     -7.3055     -1.0749
- 1.0   1     na    c     c     na        -3.3497      1.0143     -3.0062
- 1.0   1     c     c     s     h          0.5020     -1.0204     -0.9177
- 1.0   1     h     c     s     h         -0.3729      0.5373     -0.7035
- 1.0   1     s     c     c     s          1.7001     -3.3479     -0.8067
- 1.0   1     h     c     c     s         -5.7537     -2.0104      0.2813
- 1.0   1     c     c     s     c         -2.5172     -2.0107     -2.8547
- 1.0   1     h     c     s     c         -0.6955     -2.9427     -1.2372
- 1.0   1     c     s     s     c         -0.2540     -4.3405     -0.5273
- 1.0   1     c     c     s     s         -0.3126     -0.7601     -0.9170
- 1.0   1     h     c     s     s         -0.2656     -2.0225     -0.6959
- 1.0   1     s     c     s     c          1.0855     -2.3500      0.7030
- 1.0   1     c     c     c     s         -4.2593     -5.6468     -3.3835
- 1.0   1     c     s     s     h         -0.3517     -5.2531     -0.0775
- 1.0   1     h     s     s     h         -0.7575     -5.2517     -0.6380
- 1.0   1     s     c     s     h          0.4519     -0.5196      0.2959
- 1.0   4     c     c     c     c*       -11.4432     -4.0489     -1.6027
- 1.0   4     c*    c     c     h        -10.0179     -2.8145      0.1665
- 1.0   4     c     c     c*    h        -21.9419     -7.2083     -2.8155
- 1.0   4     c     c     c*    o'       -24.0688     11.6419     -2.4192
- 1.0   4     h     c     c*    h        -15.5201     -4.9674      0.8183
- 1.0   4     h     c     c*    o'       -17.9965      9.9861      1.0989
- 1.0   4     c     c     c*    c        -23.1690     -7.7081     -2.7448
- 1.0   4     h     c     c*    c        -16.9266     -6.1382      0.9282
- 1.0   4     c*    c     c     c*        -1.9504     -1.9061      1.9001
- 1.0   4     h     c     c*    o        -13.7686     -2.5959      1.1934
- 1.0   4     o'    c*    o     h*         5.2742      3.3850     -7.9263
- 1.0   4     c     c*    o     h*         2.1452      0.5482     -2.3693
- 1.0   4     o     c     c*    o'        -5.3484      7.4360     -6.7454
- 1.0   4     o'    c*    o     c          0.4552      7.3091      0.2842
- 1.0   4     h     c     o     c*         7.7147      4.2557     -1.0118
- 1.0   4     c     c*    o     c          1.3445      3.5515     -4.9202
- 1.0   4     c     c     c*    o        -17.3280     -5.7900     -3.2114
- 1.0   4     c     c     o     c*         9.9416      2.6421      2.2333
- 1.0   4     h     c*    o     c          0.1687      3.5065     -2.0722
- 1.0   4     c*    c     o     c*         0.2579      3.9647      2.0421
- 1.0   4     o     c     c*    h         -0.5846      2.8755      3.8323
- 1.0   4     h     c*    o     h*        -1.8538      2.5766     -0.6194
- 1.0   4     c*    c     c     o        -13.0271     -8.7622     -5.6084
- 1.0   1     o'    c'    n     c         -8.8301     14.3079     -1.7716
- 1.0   1     o'    c'    n     h*        -0.9084      6.1447     -0.4852
- 1.0   1     c     c'    n     c         -9.2512      3.4093     -2.8365
- 1.0   1     c     c'    n     h*        -0.5298      4.7356     -1.0637
- 1.0   1     h     c     c'    o'         0.2359      0.9139      0.9594
- 1.0   1     h     c     c'    n          0.2296     -0.4149      0.8003
- 1.0   1     c'    c     n     c'        -4.7439     -5.1049     -5.4294
- 1.0   1     c     c     n     c'        -3.9501     -0.4002     -0.6798
- 1.0   1     h     c     n     c'        -0.6899     -2.2646      1.1579
- 1.0   1     c'    c     n     h*        -1.4517      4.0426     -0.5276
- 1.0   1     c     c     n     h*        -3.5406     -3.3866      0.0352
- 1.0   1     h     c     n     h*        -1.1752      2.8058      0.8083
- 1.0   1     n     c     c'    o'        -4.5035      4.8982      0.4274
- 1.0   1     n     c     c'    n         -4.3657     -2.2332     -5.4979
- 1.0   1     c     c     c'    o'         0.3388     -0.1096      0.1219
- 1.0   1     c     c     c'    n         -2.0061     -1.5432      1.9095
- 1.0   1     h     c     c     n         -4.1028     -0.5941     -0.0470
- 1.0   1     c'    c     c     h         -3.5039      1.2458     -0.7610
- 1.0   1     h     c'    n     c        -11.7253      3.2050     -3.0119
- 1.0   1     h     c'    n     h*        -0.9656      5.2038     -2.3087
- 1.0   1     c     c     c     n         -4.2324     -3.3023     -1.3244
- 1.0   1     c     c     c     c'        -1.5945      0.2267     -0.6911
- 1.0   1     c     c     n     c         -4.7070     -1.0555     -2.9844
- 1.0   1     h     c     n     c         -2.2930      0.3254      0.9658
- 1.0   1     c'    c     c     c'         1.4759      0.5852     -0.1863
- 1.0   1     c'    c     c     n         -1.2216     -4.0706     -3.3973
- 1.0   1     c'    c     n     c          1.2610     -3.5631     -3.0902
- 1.0   1     n     c'    n     h*        -1.2443     -4.4363      2.2089
- 1.0   1     o'    c'    n     c'        -0.1118     -1.1990      0.6784
- 1.0   1     h     c'    n     c'        -0.4825     -0.0591     -0.8262
- 1.0   1     cp    cp    cp    cp        27.5989     -2.3120      0.0000
- 1.0   1     cp    cp    cp    h          0.0000     -1.1521      0.0000
- 1.0   1     h     cp    cp    h          0.0000      4.8228      0.0000
- 1.0   1     cp    cp    np    cp         0.0000      6.8193      0.0000
- 1.0   1     h     cp    np    cp         0.0000      5.5902      0.0000
- 1.0   1     cp    cp    cp    np         0.0000     11.1878      0.0000
- 1.0   1     h     cp    cp    np         0.0000      8.6527      0.0000
- 1.0   1     np    cp    np    cp         0.0000      3.5336      0.0000
- 1.0   1     np    cp    cp    np         0.0000      1.2134      0.0000
- 1.0   1     cp    np    np    cp         0.0000     13.3902      0.0000
- 1.0   1     cp    cp    np    np         0.0000      6.2778      0.0000
- 1.0   1     h     cp    np    np         0.0000      6.1422      0.0000
- 1.0   1     cp    cp    nh    h*         0.0000      4.9809      0.0000
- 1.1   1     cp    cp    nh    hi         0.0000      4.9809      0.0000
- 1.0   1     h     cp    nh    h*         0.0000      4.1961      0.0000
- 1.1   1     h     cp    nh    hi         0.0000      4.1961      0.0000
- 1.0   1     cp    cp    nh    cp       -16.9541      6.1871      0.0000
- 1.0   1     h     cp    nh    cp         0.0000      1.1896      0.0000
- 1.0   1     cp    cp    cp    nh        26.8015      0.9613      0.0000
- 1.0   1     h     cp    cp    nh         0.0000      6.3385      0.0000
- 1.0   1     np    cp    nh    cp         0.0000     21.5895      0.0000
- 1.0   1     np    cp    nh    h*         0.0000      0.1319      0.0000
- 1.1   1     np    cp    nh    hi         0.0000      0.1319      0.0000
- 1.0   1     nh    cp    np    cp         0.0000     27.4546      0.0000
- 1.0   1     nh    cp    cp    np         0.0000     12.7701      0.0000
- 1.0   1     cp    nh    np    cp         0.0000      3.9201      0.0000
- 1.0   1     h*    nh    np    cp         0.0000     10.0181      0.0000
- 1.1   1     hi    nh    np    cp         0.0000     10.0181      0.0000
- 1.0   1     cp    cp    nh    np         0.0000      4.1700      0.0000
- 1.0   1     h     cp    nh    np         0.0000     -1.5328      0.0000
- 1.0   1     cp    cp    np    nh         0.0000     40.5311      0.0000
- 1.0   1     h     cp    np    nh         0.0000     16.9791      0.0000
- 1.0   1     cp    cp    op    cp         0.0000     42.2966      0.0000
- 1.0   1     h     cp    op    cp         0.0000      3.1100      0.0000
- 1.0   1     cp    cp    cp    op         0.0000     26.4272      0.0000
- 1.0   1     h     cp    cp    op         0.0000      5.2006      0.0000
- 1.0   1     np    cp    op    cp         0.0000     32.4564      0.0000
- 1.0   1     op    cp    np    cp         0.0000     32.9586      0.0000
- 1.0   1     np    cp    cp    op         0.0000     -0.4207      0.0000
- 1.0   1     op    cp    np    np         0.0000     16.6039      0.0000
- 1.0   1     cp    cp    sp    cp         0.0000     46.3218      0.0000
- 1.0   1     h     cp    sp    cp         0.0000      1.5349      0.0000
- 1.0   1     cp    cp    cp    sp         0.0000     13.4627      0.0000
- 1.0   1     h     cp    cp    sp         0.0000      8.4859      0.0000
- 1.0   1     np    cp    sp    cp         0.0000     54.8848      0.0000
- 1.0   1     sp    cp    np    cp         0.0000     -0.0974      0.0000
- 1.0   1     np    cp    cp    sp         0.0000    -10.5789      0.0000
- 1.0   1     sp    cp    np    np         0.0000    -13.8045      0.0000
- 1.0   1     nh    cp    nh    cp         0.0000     29.4327      0.0000
- 1.0   1     nh    cp    nh    h*         0.0000      2.6467      0.0000
- 1.1   1     nh    cp    nh    hi         0.0000      2.6467      0.0000
- 1.0   1     nh    cp    cp    nh         0.0000     36.5009      0.0000
- 1.0   1     cp    cp    cp    o          0.0000      4.8255      0.0000
- 1.0   1     h     cp    cp    o          0.0000      5.5432      0.0000
- 1.0   1     cp    cp    o     h*         1.1580      3.2697      3.5132
- 1.0   1     c     cp    cp    cp         0.0000      9.1792      0.0000
- 1.0   1     c     cp    cp    h          0.0000      3.9421      0.0000
- 1.0   1     h     c     cp    cp        -5.5679      1.4083      0.3010
- 1.0   1     cp    cp    cp    nn         0.0000     -0.5693      0.0000
- 1.0   1     h     cp    cp    nn         0.0000      2.2883      0.0000
- 1.0   1     cp    cp    nn    h*         0.0000      3.2085      0.0000
- 1.0   1     nn    cp    np    cp         0.0000      1.2696      0.0000
- 1.0   1     np    cp    nn    h*         0.0000      3.3310      0.0000
- 1.0   1     c     c     n+    h+        -0.5922     -1.2262      0.4264
- 1.0   1     h     c     n+    h+        -0.6980      0.8910     -0.1895
- 1.0   1     c     c     c     n+        -8.4467     -6.1110     -2.7141
- 1.0   1     h     c     c     n+        -9.8826     -3.7138     -0.1022
- 1.0   1     h     c     n+    c          0.7630      2.6303     -2.5974
- 1.0   1     c     c     n+    c          6.2579     -5.0818      6.0511
- 1.0   1     h     c     c-    o-        -5.7009      0.7758     -0.4090
- 1.0   1     c     c     c     c-       -15.9260     -5.9318     -2.5361
- 1.0   1     c-    c     c     h        -13.6420     -0.8843      0.2118
- 1.0   1     c     c     c-    o-         0.6798      0.9388     -1.8478
- 1.0   1     nr    c+    nr    h*         1.5296      4.9027      1.1466
- 1.0   1     h     c     c     nr        -3.5152     -2.2975     -1.2765
- 1.0   1     c     c     nr    c+        -1.4041      0.0273      3.4079
- 1.0   1     c     c     nr    h*        -2.3795      2.5294     -0.7295
- 1.0   1     h     c     nr    c+         5.1711      0.3481     -1.7808
- 1.0   1     h     c     nr    h*        -0.4138     -2.8616      0.0071
- 1.0   1     nr    c+    nr    c         -0.1366      8.6368     -3.9926
- 1.1   1     n=    cr    nr    h*         1.5296      4.9027      1.1466
- 2.0   3     n=1   cr    nr    h*         1.5296      4.9027      1.1466
- 2.0   3     n=2   cr    nr    h*         1.5296      4.9027      1.1466
- 1.1   1     h     c     c     n=        -3.5152     -2.2975     -1.2765
- 2.0   3     h     c     c     n=1       -3.5152     -2.2975     -1.2765
- 2.0   3     h     c     c     n=2       -3.5152     -2.2975     -1.2765
- 1.1   1     c     c     n=    cr        -1.4041      0.0273      3.4079
- 2.0   3     c     c     n=1   cr        -1.4041      0.0273      3.4079
- 2.0   3     c     c     n=2   cr        -1.4041      0.0273      3.4079
- 1.1   1     c     c     c     n=         0.0000      0.0000      0.0000
- 2.0   3     c     c     c     n=1        0.0000      0.0000      0.0000
- 2.0   3     c     c     c     n=2        0.0000      0.0000      0.0000
- 1.1   1     h     c     n=    c=         5.1711      0.3481     -1.7808
- 2.0   3     h     c     n=1   c=         5.1711      0.3481     -1.7808
- 2.0   3     h     c     n=2   c=         5.1711      0.3481     -1.7808
- 1.1   1     nr    cr    n=    c         -0.1366      8.6368     -3.9926
- 2.0   3     nr    cr    n=1   c         -0.1366      8.6368     -3.9926
- 2.0   3     nr    cr    n=2   c         -0.1366      8.6368     -3.9926
- 1.3   1     c'    c     n+    h+        0.00000      0.0000      0.0000
- 1.3   4     c*    c     n+    h+        0.00000      0.0000      0.0000
- 1.3   1     n+    c     c'    o'        0.00000      0.0000      0.0000
- 1.3   1     n     c     c     o         0.00000      0.0000      0.0000
- 1.3   1     cp    c     c     n         0.00000      0.0000      0.0000
- 1.3   1     cp    c     c     h         0.00000      0.0000      0.0000
- 1.3   1     c'    c     c     cp        0.00000      0.0000      0.0000
- 1.3   1     c     c     cp    cp        0.00000      0.0000      0.0000
- 1.3   1     c     c     cp    np        0.00000      0.0000      0.0000
- 1.3   1     h     c     cp    np        0.00000      0.0000      0.0000
- 1.3   1     c     cp    cp    nh        0.00000      0.0000      0.0000
- 1.3   1     c     cp    np    cp        0.00000      0.0000      0.0000
- 1.3   1     c-    c     n     c'        0.00000      0.0000      0.0000
- 1.3   1     c-    c     n     h*        0.00000      0.0000      0.0000
- 1.3   1     n     c     c-    o-        0.00000      0.0000      0.0000
- 1.3   1     c-    c     c     cp        0.00000      0.0000      0.0000
- 1.3   1     n+    c     c'    n         0.00000      0.0000      0.0000
- 1.3   1     c'    c     c     c-        0.00000      0.0000      0.0000
- 1.3   1     s     c     c     n         0.00000      0.0000      0.0000
- 1.3   1     c'    c     c     s         0.00000      0.0000      0.0000
- 1.3   1     c-    c     c     n         0.00000      0.0000      0.0000
- 1.3   1     c'    c     c     o         0.00000      0.0000      0.0000
- 1.3   4     c*    c     c     n         0.00000      0.0000      0.0000
- 1.3   4     c*    c     c     c'        0.00000      0.0000      0.0000
-
-
-#angle-torsion_3	cff91
-
-> E = (Theta - Theta0) * 
->      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
-
-!                                                      LEFT                                   RIGHT
-!                                        -------------------------------         -------------------------------
-!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
-!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
- 1.0   1     h     c     c     h         -0.8085      0.5569     -0.2466
- 1.0   1     c     c     c     h         -0.2454      0.0000     -0.1136          0.3113      0.4516     -0.1988
- 1.0   1     c     c     c     c          0.3886     -0.3139      0.1389
- 1.0   1     c     c=    c=    c         -4.3970      2.5810      0.0000
- 2.0   3     c     c=    c=1   c         -4.3970      2.5810      0.0000         -4.3970      2.5810      0.0000
- 2.0   3     c     c=    c=2   c         -4.3970      2.5810      0.0000         -4.3970      2.5810      0.0000
- 1.0   1     c     c=    c=    h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=    c=1   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=    c=2   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=1   c=    h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=1   c=1   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=1   c=2   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=2   c=    h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=2   c=1   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 2.0   3     c     c=2   c=2   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
- 1.0   1     h     c=    c=    h         -1.8911      3.2540      0.0000
- 2.0   3     h     c=    c=1   h         -1.8911      3.2540      0.0000         -1.8911      3.2540      0.0000
- 2.0   3     h     c=    c=2   h         -1.8911      3.2540      0.0000         -1.8911      3.2540      0.0000
- 1.0   1     c     c     c=    c=        -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=1   c=        -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=2   c=        -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=    c=1       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=1   c=1       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=2   c=1       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=    c=2       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=1   c=2       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 2.0   3     c     c     c=2   c=2       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
- 1.0   1     h     c     c=    c=         1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=1   c=         1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=2   c=         1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=    c=1        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=1   c=1        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=2   c=1        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=    c=2        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=1   c=2        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 2.0   3     h     c     c=2   c=2        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
- 1.0   1     c     c     c=    h          0.5311      0.0000      0.0000         -0.9172      0.0000      0.0000
- 2.0   3     c     c     c=1   h          0.5311      0.0000      0.0000         -0.9172      0.0000      0.0000
- 2.0   3     c     c     c=2   h          0.5311      0.0000      0.0000         -0.9172      0.0000      0.0000
- 1.0   1     h     c     c=    h          1.9061      0.0000      0.0000         -0.0677      0.0000      0.0000
- 2.0   3     h     c     c=1   h          1.9061      0.0000      0.0000         -0.0677      0.0000      0.0000
- 2.0   3     h     c     c=2   h          1.9061      0.0000      0.0000         -0.0677      0.0000      0.0000
- 1.0   1     c     c     c     c=         2.4027      0.0000      0.0000          1.1559      0.0000     -1.2900
- 2.0   3     c     c     c     c=1        2.4027      0.0000      0.0000          1.1559      0.0000     -1.2900
- 2.0   3     c     c     c     c=2        2.4027      0.0000      0.0000          1.1559      0.0000     -1.2900
- 1.0   1     c=    c     c     h          0.6083      0.0000      0.0000         -0.8714      0.0000      0.0000
- 2.0   3     c=1   c     c     h          0.6083      0.0000      0.0000         -0.8714      0.0000      0.0000
- 2.0   3     c=2   c     c     h          0.6083      0.0000      0.0000         -0.8714      0.0000      0.0000
- 1.0   1     h     c     c=    c          0.9753      0.0000      0.0000          0.7525      0.0000      0.0000
- 2.0   3     h     c     c=1   c          0.9753      0.0000      0.0000          0.7525      0.0000      0.0000
- 2.0   3     h     c     c=2   c          0.9753      0.0000      0.0000          0.7525      0.0000      0.0000
- 1.0   1     c     c     c=    c          2.0729      0.0000      0.0000         -1.9373      0.0000      0.0000
- 2.0   3     c     c     c=1   c          2.0729      0.0000      0.0000         -1.9373      0.0000      0.0000
- 2.0   3     c     c     c=2   c          2.0729      0.0000      0.0000         -1.9373      0.0000      0.0000
- 1.0   1     c=    c     c=    c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=1   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=2   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=    c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=1   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=2   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=    c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=1   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=    c     c=2   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=    c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=1   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=2   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=    c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=1   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=2   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=    c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=1   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=1   c     c=2   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=    c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=1   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=2   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=    c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=1   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=2   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=    c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=1   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 2.0   3     c=2   c     c=2   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
- 1.0   1     c=    c     c=    h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=    c     c=1   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=    c     c=2   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=1   c     c=    h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=1   c     c=1   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=1   c     c=2   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=2   c     c=    h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=2   c     c=1   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 2.0   3     c=2   c     c=2   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
- 1.0   1     c=    c     c     c=        -0.4053      0.0000      0.4300
- 2.0   3     c=1   c     c     c=        -0.4053      0.0000      0.4300         -0.4053      0.0000      0.4300
- 2.0   3     c=2   c     c     c=        -0.4053      0.0000      0.4300         -0.4053      0.0000      0.4300
- 2.0   3     c=1   c     c     c=1       -0.4053      0.0000      0.4300
- 2.0   3     c=2   c     c     c=2       -0.4053      0.0000      0.4300
- 2.0   3     c=1   c     c     c=2       -0.4053      0.0000      0.4300         -0.4053      0.0000      0.4300
- 1.0   1     h     c     o     c         -1.8234      1.6393      0.5144         -0.7777      0.4340     -0.6653
- 1.0   1     c     c     o     c         -2.7466      1.4877     -0.8955          0.5676      0.9450      0.0703
- 1.0   1     h     c     c     o          2.3668      2.4920     -1.0122         -0.1892      0.4918      0.7273
- 1.0   1     c     c     c     o          0.5623     -0.3041     -0.4015          0.9672     -0.7566     -1.2331
- 1.0   1     o     c     c     o          0.5511      0.9737     -0.6673
- 1.0   1     h     c     o     h*        -3.4060      1.6396      0.0737          0.0000     -0.2810     -0.5944
- 1.0   1     c     c     o     h*        -3.5903      2.5225      0.4888          0.8726     -0.3577      0.3888
- 1.0   1     h     c     na    c         -2.6321      0.9353     -0.8398         -1.3582      0.1465     -0.5729
- 1.0   1     h     c     na    h*        -3.9582      2.0063      0.3213         -0.4294     -0.4442     -0.6141
- 1.0   1     c     c     na    h*        -3.3430      4.4558     -0.0346          0.2873     -0.8072     -0.0960
- 1.0   1     c     c     na    c         -2.7883      1.5193      1.4796          1.2031      1.3645     -0.7071
- 1.0   1     h     c     c     na         0.5111      1.6328     -1.0155         -1.1075      0.2820      0.8318
- 1.0   1     c     c     c     na        -1.9225     -1.3450      0.2210          2.0125      0.9440     -2.7612
- 1.0   1     na    c     c     na         1.3673      0.4528     -2.7700
- 1.0   1     c     c     s     h         -0.6045      3.8941      0.8885          1.0193     -0.6016      0.2097
- 1.0   1     h     c     s     h         -2.2533      2.6948     -0.1723          1.4340     -0.1915     -0.2611
- 1.0   1     s     c     c     s         -5.0565     -0.6355      0.6015
- 1.0   1     h     c     c     s         -2.0382      0.2102     -0.9023          0.3322     -0.0519     -0.3553
- 1.0   1     c     c     s     c          5.1289      2.0927     -2.4004         -4.5489      0.0886      0.6237
- 1.0   1     h     c     s     c          0.5962      3.3479      0.2265         -1.0888     -0.2000     -0.0909
- 1.0   1     c     s     s     c         -5.9573      3.1622     -1.3506
- 1.0   1     c     c     s     s         -0.8964      3.3999     -0.2082         -5.9560      6.3297     -4.2261
- 1.0   1     h     c     s     s         -3.5098      2.3035     -0.5033         -0.2723      0.8581     -0.4014
- 1.0   1     s     c     s     c         -0.8600      0.8600      0.8600         -6.9151     -2.3017      1.1372
- 1.0   1     c     c     c     s         -2.0927     -0.1498     -1.7848          1.1179      0.3638      0.9423
- 1.0   1     c     s     s     h         -2.6305      6.8180     -0.0319         -1.4706      3.8645      0.0227
- 1.0   1     h     s     s     h         -2.7059      3.6628     -0.2319
- 1.0   1     s     c     s     h         -0.8600      1.2900      1.2900          2.3096     -1.2955     -0.1262
- 1.0   4     c     c     c     c*        -0.7456     -0.9583      0.8454         -2.5845     -1.2743      1.7141
- 1.0   4     c*    c     c     h         -1.6930     -0.6252     -0.2148          0.0492      0.7162     -0.2277
- 1.0   4     c     c     c*    h         10.6088     -1.1324     -0.0338          1.1057      0.2554     -0.3863
- 1.0   4     c     c     c*    o'        11.5375     -0.4216     -0.0784          0.6781      1.4473     -0.1388
- 1.0   4     h     c     c*    h         12.6652     -1.0089     -0.0067         -0.5230      0.4954     -0.0989
- 1.0   4     h     c     c*    o'        14.4728      0.3339      0.0800         -2.0667      0.9622     -0.2932
- 1.0   4     c     c     c*    c         11.8711      0.4675     -0.9932          3.3047      1.6116      0.6520
- 1.0   4     h     c     c*    c         13.8143      0.1133      0.1601          1.8624      0.6555      0.1809
- 1.0   4     c*    c     c     c*        -1.2721      1.3999      2.1186
- 1.0   4     h     c     c*    o         13.2959      0.8005     -0.0071         -0.0241      1.4427      0.1212
- 1.0   4     o'    c*    o     h*        -4.2614     -2.1352     -1.7658         -0.4555      0.2043     -1.0606
- 1.0   4     c     c*    o     h*        -1.5224     -1.2931     -0.1378          2.2044      0.2483     -1.9797
- 1.0   4     o     c     c*    o'         1.1337     -1.1729      1.3341          0.9678     -0.1998     -0.3288
- 1.0   4     o'    c*    o     c          5.9732      2.7261      1.9052          2.3573      1.0059     -0.0327
- 1.0   4     h     c     o     c*        -0.4990      2.8061     -0.0401         -0.3142     -0.8699      0.0971
- 1.0   4     c     c*    o     c          0.9701     -2.5169      1.7195          0.8831     -0.8203      0.2405
- 1.0   4     c     c     c*    o         10.6972      2.7324     -1.1886          5.2514      1.9751      0.1040
- 1.0   4     c     c     o     c*        -0.4620      1.4492     -0.6765         -0.0890     -0.9159      0.7229
- 1.0   4     h     c*    o     c          3.4954     -3.1904      0.4900         -0.2532      0.4695      0.8187
- 1.0   4     c*    c     o     c*        -0.3879      0.1303      0.0515          0.6985     -0.4001     -0.4257
- 1.0   4     o     c     c*    h         -0.1859      0.8282     -0.3060          0.4929     -0.3498     -0.2581
- 1.0   4     h     c*    o     h*        -0.8264     -1.1986     -1.0607          0.0916      0.8164     -1.3148
- 1.0   4     c*    c     c     o         -1.5208     -0.2517     -1.4935          0.1954      2.8739      0.2244
- 1.0   1     o'    c'    n     c          4.4466      4.0317      1.7129          7.4427      2.1505     -0.2206
- 1.0   1     o'    c'    n     h*        -2.6238      0.3606      0.5474          2.3848      0.7030      0.1399
- 1.0   1     c     c'    n     c          4.2133      2.9302      3.2903          5.9160      1.7856      0.4052
- 1.0   1     c     c'    n     h*        -2.2134      1.2909      0.9726          1.9306      0.2105      0.0557
- 1.0   1     h     c     c'    o'         9.1299     -0.4847      0.3582         -1.4946      0.7308     -0.2083
- 1.0   1     h     c     c'    n          7.0950      0.0075      0.6910          2.0013      0.5068      0.8406
- 1.0   1     c'    c     n     c'         4.7811      1.8407      1.2990         -2.4085      0.8761     -1.1066
- 1.0   1     c     c     n     c'        -0.7555      0.0564      1.2177         -1.5230      1.1296      0.7167
- 1.0   1     h     c     n     c'        -1.5157      2.0781      0.5364          0.0372     -0.3418     -0.0775
- 1.0   1     c'    c     n     h*        -3.6735      2.0320      0.3780          0.0619     -0.3167     -1.4636
- 1.0   1     c     c     n     h*        -2.8967      2.7084     -0.0375         -0.5807      0.2041     -0.1384
- 1.0   1     h     c     n     h*        -3.7022      1.3876      0.2393         -0.3868      0.2041      0.0445
- 1.0   1     n     c     c'    o'        -1.8188     -2.8142      2.3527          0.9836      3.7792      5.5095
- 1.0   1     n     c     c'    n         -0.8197     -0.8239      2.4591         -0.0446      0.6377     -6.3639
- 1.0   1     c     c     c'    o'         0.0885     -1.3703     -0.5452          0.6750      0.5965      0.6725
- 1.0   1     c     c     c'    n          2.1802     -0.0335     -1.3816          2.1221      0.5032     -0.0767
- 1.0   1     h     c     c     n         -1.2469      1.6933     -1.2081         -1.9820      0.2325     -0.3928
- 1.0   1     c'    c     c     h         -0.7466     -0.9448     -0.6321          0.0162      1.4211     -1.4092
- 1.0   1     h     c'    n     c          0.1359      3.1321      0.2142          6.1827     -0.3528     -0.2149
- 1.0   1     h     c'    n     h*        -2.1825      2.0443     -0.1457          2.2206      0.5706     -0.0180
- 1.0   1     c     c     c     n         -0.5501     -1.6982      0.2485          0.2039      0.1602     -0.7946
- 1.0   1     c     c     c     c'        -0.2607      0.3203     -0.2283          0.0515     -0.0674     -0.0474
- 1.0   1     c     c     n     c         -0.2874      1.7740      0.2737          1.2928      2.0632     -0.1540
- 1.0   1     h     c     n     c         -1.7530      1.2998      0.5059          0.3543     -0.3981     -0.1951
- 1.0   1     c'    c     c     c'         3.4514      1.2507     -0.0448
- 1.0   1     c'    c     c     n         -1.3514     -2.3795     -0.2640         -1.5812     -0.8296     -1.6076
- 1.0   1     c'    c     n     c          3.4989     -3.5786     -2.2092         -0.4487      2.5120      2.5692
- 1.0   1     n     c'    n     h*        -2.6748      1.5760      0.0730          0.4592     -0.4613      0.3508
- 1.0   1     o'    c'    n     c'        -1.5747      2.3997     -0.2851         -0.3038     -0.0548     -0.3188
- 1.0   1     h     c'    n     c'        -2.5789      2.4858      1.0054          1.6253     -1.2644      0.5926
- 1.0   1     cp    cp    cp    cp         1.9767      1.0239      0.0000
- 1.0   1     cp    cp    cp    h          0.0000      2.5014      0.0000          0.0000      2.7147      0.0000
- 1.0   1     h     cp    cp    h          0.0000      2.4501      0.0000
- 1.0   1     cp    cp    np    cp         0.0000      2.9321      0.0000          0.0000      4.1497      0.0000
- 1.0   1     h     cp    np    cp         0.0000      2.8755      0.0000          0.0000     -0.7484      0.0000
- 1.0   1     cp    cp    cp    np         0.0000      8.5235      0.0000          0.0000      6.9465      0.0000
- 1.0   1     h     cp    cp    np         0.0000      2.6369      0.0000          0.0000      0.9126      0.0000
- 1.0   1     np    cp    np    cp         0.0000      4.3346      0.0000          0.0000      5.6896      0.0000
- 1.0   1     np    cp    cp    np         0.0000     16.0967      0.0000
- 1.0   1     cp    np    np    cp         0.0000      8.9855      0.0000
- 1.0   1     cp    cp    np    np         0.0000     11.9786      0.0000          0.0000     11.7559      0.0000
- 1.0   1     h     cp    np    np         0.0000      3.8763      0.0000          0.0000      0.6485      0.0000
- 1.0   1     cp    cp    nh    h*         0.0000      2.3151      0.0000          0.0000      1.0530      0.0000
- 1.0   1     h     cp    nh    h*         0.0000     -0.4946      0.0000          0.0000      1.6589      0.0000
- 1.0   1     cp    cp    nh    cp        25.2371      4.8848      0.0000          1.0949      6.1583      0.0000
- 1.0   1     h     cp    nh    cp         0.0000      1.2580      0.0000          0.0000      0.8392      0.0000
- 1.0   1     cp    cp    cp    nh        -9.9278     -5.3449      0.0000         -7.0296     -6.3611      0.0000
- 1.0   1     h     cp    cp    nh         0.0000      3.8936      0.0000          0.0000      2.6686      0.0000
- 1.0   1     np    cp    nh    cp         0.0000     23.4288      0.0000          0.0000     38.8606      0.0000
- 1.0   1     np    cp    nh    h*         0.0000     -0.2659      0.0000          0.0000      0.1553      0.0000
- 1.0   1     nh    cp    np    cp         0.0000      6.1188      0.0000          0.0000      2.0666      0.0000
- 1.0   1     nh    cp    cp    np         0.0000     12.8485      0.0000          0.0000      7.4493      0.0000
- 1.0   1     cp    nh    np    cp         0.0000     32.3549      0.0000          0.0000     27.2556      0.0000
- 1.0   1     h*    nh    np    cp         0.0000      4.3989      0.0000          0.0000      0.5462      0.0000
- 1.0   1     cp    cp    nh    np         0.0000     28.9149      0.0000          0.0000      7.0823      0.0000
- 1.0   1     h     cp    nh    np         0.0000      2.2090      0.0000          0.0000     -1.1106      0.0000
- 1.0   1     cp    cp    np    nh         0.0000      0.5148      0.0000          0.0000     12.1184      0.0000
- 1.0   1     h     cp    np    nh         0.0000      6.9505      0.0000          0.0000     -1.8868      0.0000
- 1.0   1     cp    cp    op    cp         0.0000     35.3158      0.0000          0.0000     38.1416      0.0000
- 1.0   1     h     cp    op    cp         0.0000     -2.4175      0.0000          0.0000      4.2906      0.0000
- 1.0   1     cp    cp    cp    op         0.0000     15.0720      0.0000          0.0000     22.8370      0.0000
- 1.0   1     h     cp    cp    op         0.0000      3.1723      0.0000          0.0000     -1.6882      0.0000
- 1.0   1     np    cp    op    cp         0.0000     45.0848      0.0000          0.0000     43.8973      0.0000
- 1.0   1     op    cp    np    cp         0.0000     11.8323      0.0000          0.0000      8.4649      0.0000
- 1.0   1     np    cp    cp    op         0.0000      0.9449      0.0000          0.0000     12.6989      0.0000
- 1.0   1     op    cp    np    np         0.0000      7.3738      0.0000          0.0000      5.0348      0.0000
- 1.0   1     cp    cp    sp    cp         0.0000     49.2187      0.0000          0.0000     45.7531      0.0000
- 1.0   1     h     cp    sp    cp         0.0000      1.9309      0.0000          0.0000      6.2778      0.0000
- 1.0   1     cp    cp    cp    sp         0.0000      2.2824      0.0000          0.0000      4.7164      0.0000
- 1.0   1     h     cp    cp    sp         0.0000      3.2082      0.0000          0.0000      2.4807      0.0000
- 1.0   1     np    cp    sp    cp         0.0000     69.7354      0.0000          0.0000     59.0299      0.0000
- 1.0   1     sp    cp    np    cp         0.0000     22.0468      0.0000          0.0000      6.6427      0.0000
- 1.0   1     np    cp    cp    sp         0.0000      2.3897      0.0000          0.0000      4.2033      0.0000
- 1.0   1     sp    cp    np    np         0.0000     23.0599      0.0000          0.0000      3.3755      0.0000
- 1.0   1     nh    cp    nh    cp         0.0000     28.8815      0.0000          0.0000     28.8729      0.0000
- 1.0   1     nh    cp    nh    h*         0.0000      1.2639      0.0000          0.0000      3.5635      0.0000
- 1.0   1     nh    cp    cp    nh         0.0000     23.0437      0.0000
- 1.0   1     cp    cp    cp    o          0.0000     10.0155      0.0000          0.0000      1.7404      0.0000
- 1.0   1     h     cp    cp    o          0.0000      1.8729      0.0000          0.0000      2.5706      0.0000
- 1.0   1     cp    cp    o     h*        -5.1360     -1.0122      0.0000          4.6852      0.0230     -0.5980
- 1.0   1     c     cp    cp    cp         0.0000     -4.4683      0.0000          0.0000      3.8987      0.0000
- 1.0   1     c     cp    cp    h          0.0000     -0.1242      0.0000          0.0000      3.4601      0.0000
- 1.0   1     h     c     cp    cp         4.6266      0.1632      0.0461          0.2251      0.6548      0.1237
- 1.0   1     cp    cp    cp    nn         0.0000      9.0901      0.0000          0.0000     -6.0882      0.0000
- 1.0   1     h     cp    cp    nn         0.0000      2.9813      0.0000          0.0000      0.2787      0.0000
- 1.0   1     cp    cp    nn    h*         0.0000      1.2616      0.0000          0.0000      0.7744      0.0000
- 1.0   1     nn    cp    np    cp         0.0000      5.6896      0.0000          0.0000      1.4949      0.0000
- 1.0   1     np    cp    nn    h*         0.0000     -1.7963      0.0000          0.0000      1.5019      0.0000
- 1.0   1     c     c     n+    h+        -3.5237     -0.3880     -0.4954         -2.1025     -0.9363      0.4381
- 1.0   1     h     c     n+    h+        -2.4112     -0.4658     -0.0738         -1.7705     -0.8407     -0.2881
- 1.0   1     c     c     c     n+        -0.9595      0.7467     -1.9504         -0.1098     -0.2380      0.1934
- 1.0   1     h     c     c     n+        -3.4109      0.6476     -0.9584         -2.8694      1.6172     -1.4627
- 1.0   1     h     c     n+    c         -0.0839      1.5477     -0.2284          1.6840      0.4087      0.4293
- 1.0   1     c     c     n+    c         -1.2877      4.8056      1.1481         -3.7682      2.7464     -1.6272
- 1.0   1     h     c     c-    o-        12.0720      0.2388     -0.0426         -4.2825      1.1254     -0.1481
- 1.0   1     c     c     c     c-        16.6010      0.1267      3.1777         -0.7732      2.4204     -1.5184
- 1.0   1     c-    c     c     h          1.6575     -0.4577      0.3610          3.9318      2.2235      0.3670
- 1.0   1     c     c     c-    o-        13.2220      1.3271     -0.3941          2.9333      2.2593     -0.5573
- 1.0   1     nr    c+    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
- 1.0   1     h     c     c     nr        -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
- 1.0   1     c     c     nr    c+        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
- 1.0   1     c     c     nr    h*        -2.5229      2.8479      2.0585         -3.6916      4.0605     -1.5440
- 1.0   1     h     c     nr    c+        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
- 1.0   1     h     c     nr    h*        -1.8945      1.2211     -0.7455          0.1095      0.0654      0.1086
- 1.0   1     nr    c+    nr    c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
- 1.1   1     n=    cr    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
- 2.0   3     n=1   cr    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
- 2.0   3     n=2   cr    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
- 1.1   1     h     c     c     n=        -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
- 2.0   3     h     c     c     n=1       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
- 2.0   3     h     c     c     n=2       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
- 1.1   1     c     c     n=    cr        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
- 2.0   3     c     c     n=1   cr        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
- 2.0   3     c     c     n=2   cr        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
- 1.1   1     c     c     c     n=        -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
- 2.0   3     c     c     c     n=1       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
- 2.0   3     c     c     c     n=2       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
- 1.1   1     h     c     n=    cr        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
- 2.0   3     h     c     n=1   cr        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
- 2.0   3     h     c     n=2   cr        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
- 1.1   1     nr    cr    n=    c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
- 2.0   3     nr    cr    n=1   c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
- 2.0   3     nr    cr    n=2   c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
- 1.3   1     c'    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   4     c*    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n+    c     c'    o'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n     c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     cp    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     cp    c     c     h         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     c     cp    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     h     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     cp    cp    nh        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c     cp    np    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     n     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     n     h*        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n     c     c-    o-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     n+    c     c'    n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     c-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     s     c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     s         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c-    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   1     c'    c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   4     c*    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
- 1.3   4     c*    c     c     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
-
-
-#torsion-torsion_1      cff91
-
-> E = F * cos(phi) * cos(phi') }
-
-!Ver  Ref     I     J     K     L     M            F      
-!---- ---    ----  ----  ----  ----  ----       --------
-
-#wilson_out_of_plane	cff91
-
-> E = K * (Chi - Chi0)^2
-
-!Ver  Ref     I     J     K     L           K      Chi0
-!---- ---    ----  ----  ----  ----      -------   ----
- 1.0   1     c     c=    c=    h          2.0765    0.0
- 1.0   1     c=    c=    h     h          2.8561    0.0
- 1.0   1     c     c=    c     c=         2.0568    0.0
- 1.0   1     c     na    c     h*         0.0000    0.0
- 1.0   1     c     na    h*    h*         0.0000    0.0
- 1.0   1     c     na    c     c          0.0000    0.0
- 1.0   4     c     c*    h     o'        38.4069    0.0
- 1.0   4     c     c*    c     o'        38.7949    0.0
- 1.0   4     h     c*    h     o'        37.8733    0.0
- 1.0   4     c     c*    o     o'        46.9264    0.0
- 1.0   4     h     c*    o     o'        45.3800    0.0
- 1.0   1     c     c'    n     o'        24.3329    0.0
- 1.0   1     c     n     c'    h*         0.0000    0.0
- 1.0   1     h     c'    n     o'        23.1691    0.0
- 1.0   1     c'    n     h*    h*         0.0000    0.0
- 1.0   1     c     n     c     c'         0.0000    0.0
- 1.0   1     n     c'    n     o'        27.0615    0.0
- 1.0   1     c'    n     c'    h*         0.0000    0.0
- 1.0   1     cp    cp    cp    h          7.6012    0.0
- 1.0   1     cp    cp    h     np        10.4920    0.0
- 1.0   1     h     cp    np    np        14.3802    0.0
- 1.0   1     cp    nh    cp    h*         5.9154    0.0
- 1.0   1     cp    cp    h     nh         7.9682    0.0
- 1.0   1     h     cp    nh    np         8.8464    0.0
- 1.0   1     cp    nh    h*    np         4.9959    0.0
- 1.0   1     cp    cp    h     op         8.1654    0.0
- 1.0   1     h     cp    np    op        10.8102    0.0
- 1.0   1     cp    cp    h     sp         5.5684    0.0
- 1.0   1     h     cp    np    sp         7.3414    0.0
- 1.0   1     h     cp    nh    nh        10.2877    0.0
- 1.0   1     cp    cp    cp    nh         8.3206    0.0
- 1.0   1     cp    cp    cp    cp         7.1794    0.0
- 1.0   1     cp    cp    cp    o         13.0421    0.0
- 1.0   1     c     cp    cp    cp         6.9644    0.0
- 1.0   1     cp    cp    cp    nn        10.7855    0.0
- 1.0   1     cp    nn    h*    h*         0.0000    0.0
- 1.0   1     nn    cp    np    np        15.0921    0.0
- 1.0   1     c     c-    o-    o-        44.1500    0.0
- 1.0   1     h     c-    o-    o-        45.7520    0.0
- 1.0   1     c+    nr    h*    h*         1.0035    0.0
- 1.0   1     nr    c+    nr    nr        54.4060    0.0
- 1.0   1     c     nr    c+    h*         0.3176    0.0
- 1.1   1     cr    nr    h*    h*         1.0035    0.0
- 1.1   1     n=    cr    nr    nr        54.4060    0.0
- 1.1   1     c     n=    cr    h*         0.3176    0.0
- 1.3   1     cp    cp    c     np        10.4920    0.0
-
-
-#angle-angle	cff91
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-!                   J'    I'    K'
-!Ver  Ref     I     J     K                 K
-!---- ---    ----  ----  ----  ----      -------
- 1.0   1     h     c     h     h         -0.3157
- 1.0   1     h     c     c     h         -0.4825
- 1.0   1     c     c     h     h          0.2738
- 1.0   1     c     c     c     h         -1.3199
- 1.0   1     c     c     h     c          0.1184
- 1.0   1     c     c     c     c         -0.1729
- 1.0   1     c     c=    c=    h          0.0000
- 1.0   1     c=    c=    c     h          0.0000
- 1.0   1     c     c=    h     c=         0.0000
- 1.0   1     c     c     c=    h          0.9747
- 1.0   1     c=    c     c     h         -1.4639
- 1.0   1     h     c     c=    h         -8.2464
- 1.0   1     c     c     h     c=         4.1941
- 1.0   1     c=    c     h     h         -0.1141
- 1.0   1     h     c=    c=    h          0.0000
- 1.0   1     c=    c=    h     h          0.0000
- 1.0   1     c     c=    c=    c          0.0000
- 1.0   1     c     c=    c     c=         0.0000
- 1.0   1     c=    c     c=    h         -6.5349
- 1.0   1     c=    c     h     c=         0.4530
- 1.0   1     h     c     o     h          2.1283
- 1.0   1     h     c     h     o          2.4259
- 1.0   1     c     c     o     h          0.1689
- 1.0   1     h     c     c     o          2.5926
- 1.0   1     c     c     h     o          3.9177
- 1.0   1     c     c     c     o         -0.8330
- 1.0   1     c     c     o     c         -3.5744
- 1.0   1     c     na    c     h*       -10.1289
- 1.0   1     c     na    h*    c         -1.6152
- 1.0   1     c     na    c     c          0.4261
- 1.0   1     h*    na    c     h*        -9.9147
- 1.0   1     c     na    h*    h*        -6.1569
- 1.0   1     c     c     c     na         2.1001
- 1.0   1     c     c     na    c          5.9412
- 1.0   1     c     c     na    h         -2.5301
- 1.0   1     h     c     c     na         0.5381
- 1.0   1     h     c     na    h         -3.5496
- 1.0   1     c     c     h     na         2.4286
- 1.0   1     h     c     h     na         2.4321
- 1.0   1     c     c     s     h         -0.0668
- 1.0   1     h     c     c     s         -3.0031
- 1.0   1     h     c     s     h         -0.0640
- 1.0   1     c     c     h     s          2.7985
- 1.0   1     h     c     h     s          0.5086
- 1.0   1     h     c     s     s         -1.3396
- 1.0   1     s     c     h     s          0.4976
- 1.0   1     c     c     s     c         -0.8766
- 1.0   1     c     c     c     s         -0.2564
- 1.0   4     c     c     c     c*        -0.4167
- 1.0   4     c*    c     c     h         -4.5020
- 1.0   4     c     c     c*    c         -2.2400
- 1.0   4     c     c     c*    h          0.8378
- 1.0   4     c     c     h     c*         1.0992
- 1.0   4     h     c*    c     o'         0.0000
- 1.0   4     c     c*    h     o'         0.0000
- 1.0   4     c     c*    o'    h          0.0000
- 1.0   4     h     c     c*    h         -0.3879
- 1.0   4     c*    c     h     h         -1.7653
- 1.0   4     c     c*    c     o'         0.0000
- 1.0   4     c     c*    o'    c          0.0000
- 1.0   4     h     c*    o'    h          0.0000
- 1.0   4     h     c*    h     o'         0.0000
- 1.0   4     c     c*    o'    o          0.0000
- 1.0   4     o     c*    c     o'         0.0000
- 1.0   4     c     c*    o     o'         0.0000
- 1.0   4     h     c     c*    o          4.7955
- 1.0   4     c*    c     o     h         -2.9540
- 1.0   4     c*    c     h     o         -0.4690
- 1.0   4     h     c*    o'    o          0.0000
- 1.0   4     h     c*    o     o'         0.0000
- 1.0   4     o     c*    h     o'         0.0000
- 1.0   1     c     c'    o'    n          0.0000
- 1.0   1     c     c'    n     o'         0.0000
- 1.0   1     n     c'    c     o'         0.0000
- 1.0   1     c     n     c'    h*        -1.4745
- 1.0   1     c'    n     c     h*        -3.4515
- 1.0   1     c     n     h*    c'        -4.1671
- 1.0   1     c     c     n     c'         3.9738
- 1.0   1     c'    c     n     h          3.0270
- 1.0   1     c     c     c'    n          5.6826
- 1.0   1     h     c     c'    n          0.0575
- 1.0   1     c     c     n     h         -0.6931
- 1.0   1     c'    c     c     n         -0.8489
- 1.0   1     h     c     c     n         -3.3697
- 1.0   1     c'    c     h     n         -1.6511
- 1.0   1     c     c     h     n         -0.8896
- 1.0   1     c     c     c'    h          2.0403
- 1.0   1     c'    c     c     h         -1.8202
- 1.0   1     c     c     h     c'         1.0827
- 1.0   1     h     c     c'    h         -3.4976
- 1.0   1     c'    c     h     h         -3.3867
- 1.0   1     h     c     n     h          2.5621
- 1.0   1     h     c     h     n          4.2659
- 1.0   1     h     c'    o'    n          0.0000
- 1.0   1     h     c'    n     o'         0.0000
- 1.0   1     n     c'    h     o'         0.0000
- 1.0   1     h*    n     c'    h*        -5.8763
- 1.0   1     c'    n     h*    h*        -2.9106
- 1.0   1     c     n     c'    c          3.7692
- 1.0   1     c     n     c     c'        -5.1828
- 1.0   1     c     c     n     c         -0.5000
- 1.0   1     c     c     c     n          0.1524
- 1.0   1     n     c'    n     o'         0.0000
- 1.0   1     n     c'    o'    n          0.0000
- 1.0   1     c'    n     c'    h*         0.1551
- 1.0   1     c'    n     h*    c'        -1.1643
- 1.0   1     cp    cp    cp    h          0.0000
- 1.0   1     cp    cp    h     cp         0.0000
- 1.0   1     cp    cp    np    h          0.0000
- 1.0   1     h     cp    cp    np         0.0000
- 1.0   1     cp    cp    h     np         0.0000
- 1.0   1     h     cp    np    np         0.0000
- 1.0   1     np    cp    h     np         0.0000
- 1.0   1     cp    nh    h*    cp         0.0000
- 1.0   1     cp    nh    cp    h*         0.0000
- 1.0   1     cp    cp    nh    h          0.0000
- 1.0   1     h     cp    cp    nh         0.0000
- 1.0   1     cp    cp    h     nh         0.0000
- 1.0   1     h     cp    nh    np         0.0000
- 1.0   1     h     cp    np    nh         0.0000
- 1.0   1     nh    cp    h     np         0.0000
- 1.0   1     cp    nh    np    h*         0.0000
- 1.0   1     h*    nh    cp    np         0.0000
- 1.0   1     cp    nh    h*    np         0.0000
- 1.0   1     cp    cp    op    h          0.0000
- 1.0   1     h     cp    cp    op         0.0000
- 1.0   1     cp    cp    h     op         0.0000
- 1.0   1     h     cp    op    np         0.0000
- 1.0   1     h     cp    np    op         0.0000
- 1.0   1     np    cp    h     op         0.0000
- 1.0   1     cp    cp    sp    h          0.0000
- 1.0   1     h     cp    cp    sp         0.0000
- 1.0   1     cp    cp    h     sp         0.0000
- 1.0   1     h     cp    sp    np         0.0000
- 1.0   1     h     cp    np    sp         0.0000
- 1.0   1     np    cp    h     sp         0.0000
- 1.0   1     h     cp    nh    nh         0.0000
- 1.0   1     nh    cp    h     nh         0.0000
- 1.0   1     cp    cp    cp    nh         0.0000
- 1.0   1     cp    cp    nh    cp         0.0000
- 1.0   1     cp    cp    cp    cp         0.0000
- 1.0   1     cp    cp    cp    o          0.0000
- 1.0   1     cp    cp    o     cp         0.0000
- 1.0   1     c     cp    cp    cp         0.0000
- 1.0   1     cp    cp    c     cp         0.0000
- 1.0   1     h     c     cp    h          3.0118
- 1.0   1     cp    c     h     h          2.3794
- 1.0   1     cp    cp    cp    nn         0.0000
- 1.0   1     cp    cp    nn    cp         0.0000
- 1.0   1     h*    nn    cp    h*       -10.3104
- 1.0   1     cp    nn    h*    h*        -7.6640
- 1.0   1     nn    cp    np    np         0.0000
- 1.0   1     np    cp    nn    np         0.0000
- 1.0   1     h+    n+    h+    h+        -1.9852
- 1.0   1     h+    n+    c     h+        -3.6257
- 1.0   1     c     n+    h+    h+        -2.0310
- 1.0   1     c     c     n+    h          7.0292
- 1.0   1     h     c     c     n+         6.0274
- 1.0   1     h     c     n+    h          7.3365
- 1.0   1     c     c     h     n+         4.2440
- 1.0   1     h     c     h     n+         3.5475
- 1.0   1     c     c     n+    c         -4.2781
- 1.0   1     c     c     c     n+        -6.4251
- 1.0   1     c     n+    c     h+        -1.9692
- 1.0   1     c     n+    h+    c         -3.8350
- 1.0   1     c     n+    c     c         -1.5155
- 1.0   1     c-    c     h     h          2.7254
- 1.0   1     h     c     c-    h         -1.8086
- 1.0   1     o-    c-    c     o-         0.0000
- 1.0   1     c     c-    o-    o-         0.0000
- 1.0   1     c-    c     c     h         -1.0033
- 1.0   1     c     c     c-    h         -0.0414
- 1.0   1     c     c     h     c-         2.4594
- 1.0   1     c     c     c     c-        -7.2391
- 1.0   1     c     c     c-    c        -13.2630
- 1.0   1     h     c-    o-    o-         0.0000
- 1.0   1     o-    c-    h     o-         0.0000
- 1.0   1     h*    nr    c+    h*         0.0000
- 1.0   1     c+    nr    h*    h*         0.0000
- 1.0   1     nr    c+    nr    nr         0.0000
- 1.1   1     h*    nr    cr    h*         0.0000
- 1.1   1     cr    nr    h*    h*         0.0000
- 1.1   1     n=    cr    nr    nr         0.0000
- 1.1   1     nr    cr    n=    nr         0.0000
- 1.0   1     h     c     c     nr         1.0909
- 1.0   1     c     c     nr    h         -1.3055
- 1.0   1     c     c     h     nr         2.7533
- 1.0   1     h     c     nr    h         -2.9474
- 1.0   1     h     c     h     nr         1.7680
- 1.0   1     c+    nr    c     h*         0.0000
- 1.0   1     c     nr    c+    h*         0.0000
- 1.0   1     c     nr    h*    c+         0.0000
- 1.1   1     h     c     c     n=         1.0909
- 1.1   1     c     c     n=    h         -1.3055
- 1.1   1     c     c     h     n=         2.7533
- 1.1   1     h     c     n=    h         -2.9474
- 1.1   1     h     c     h     n=         1.7680
- 1.3   1     c'    c     n+    h          3.0270
- 1.3   1     c'    c     h     n+        -1.6511
- 1.3   1     h     c     c'    n+         0.0575
- 1.3   1     cp    c     c     h         -1.8202
- 1.3   1     c     c     h     cp         1.0827
- 1.3   1     c     c     cp    h          2.0403
- 1.3   1     np    cp    c     cp         0.0000
- 1.3   1     c     cp    cp    np         0.0000
- 1.3   1     c     cp    np    cp         0.0000
- 1.3   1     c-    c     n     h          3.0270
- 1.3   1     c-    c     h     n         -1.6511
- 1.3   1     c     c     n     c-         3.9738
- 1.3   1     h     c     c-    n          0.0575
- 1.3   1     c     c     c-    n          5.6826
- 1.3   1     c-    c     c     n         -0.8489
- 1.3   1     c     c     n+    c'         3.9738
- 1.3   1     c'    c     c     n+        -0.8489
- 1.3   1     c     c     c'    n+         5.6826
-
-#bond-bond_1_3	cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver  Ref     I     J     I'    J'         K
-!---- ---    ----  ----  ----  ----      -------
- 1.0   1     cp    cp    cp    cp       -73.6169
- 1.0   1     cp    cp    cp    h         -6.2741
- 1.0   1     h     cp    cp    h         -1.7077
- 1.0   1     cp    cp    np    cp      -114.6133
- 1.0   1     h     cp    np    cp         0.7474
- 1.0   1     cp    cp    cp    np      -114.6133
- 1.0   1     h     cp    cp    np         0.7474
- 1.0   1     np    cp    np    cp      -133.9418
- 1.0   1     np    cp    cp    np      -133.9418
- 1.0   1     cp    np    np    cp      -133.9418
- 1.0   1     cp    cp    np    np      -149.4151
- 1.0   1     h     cp    np    np        -3.4334
- 1.0   1     cp    cp    nh    h*       -23.4360
- 1.1   1     cp    cp    nh    hi       -23.4360
- 1.0   1     h     cp    nh    h*        -1.9118
- 1.1   1     h     cp    nh    hi        -1.9118
- 1.0   1     cp    cp    nh    cp       -40.3954
- 1.0   1     h     cp    nh    cp        -6.2449
- 1.0   1     cp    cp    cp    nh       -40.3954
- 1.0   1     h     cp    cp    nh        -6.2449
- 1.0   1     np    cp    nh    cp       -54.0505
- 1.0   1     np    cp    nh    h*       -33.0647
- 1.1   1     np    cp    nh    hi       -33.0647
- 1.0   1     nh    cp    np    cp       -54.0505
- 1.0   1     nh    cp    cp    np       -54.0505
- 1.0   1     cp    nh    np    cp       -54.0505
- 1.0   1     h*    nh    np    cp       -33.0647
- 1.1   1     hi    nh    np    cp       -33.0647
- 1.0   1     cp    cp    nh    np       -66.7435
- 1.0   1     h     cp    nh    np        -1.3024
- 1.0   1     cp    cp    np    nh       -66.7435
- 1.0   1     h     cp    np    nh        -1.3024
- 1.0   1     cp    cp    op    cp       -73.8410
- 1.0   1     h     cp    op    cp        -1.7133
- 1.0   1     cp    cp    cp    op       -73.8410
- 1.0   1     h     cp    cp    op        -1.7133
- 1.0   1     np    cp    op    cp      -114.6594
- 1.0   1     op    cp    np    cp      -114.6594
- 1.0   1     np    cp    cp    op      -114.6594
- 1.0   1     op    cp    np    np      -101.5242
- 1.0   1     cp    cp    sp    cp       -54.3603
- 1.0   1     h     cp    sp    cp         0.5491
- 1.0   1     cp    cp    cp    sp       -54.3603
- 1.0   1     h     cp    cp    sp         0.5491
- 1.0   1     np    cp    sp    cp       -87.1462
- 1.0   1     sp    cp    np    cp       -87.1462
- 1.0   1     np    cp    cp    sp       -87.1462
- 1.0   1     sp    cp    np    np       -89.5542
- 1.0   1     nh    cp    nh    cp       -71.6221
- 1.0   1     nh    cp    nh    h*       -16.8062
- 1.1   1     nh    cp    nh    hi       -16.8062
- 1.0   1     nh    cp    cp    nh       -71.6221
- 1.0   1     cp    cp    cp    o         -2.2436
- 1.0   1     h     cp    cp    o          2.0517
- 1.0   1     cp    cp    o     h*         1.1590
- 1.0   1     c     cp    cp    cp         2.5085
- 1.0   1     c     cp    cp    h          0.8743
- 1.0   1     h     c     cp    cp        -3.4826
- 1.0   1     cp    cp    cp    nn        -9.7999
- 1.0   1     h     cp    cp    nn        -1.0746
- 1.0   1     cp    cp    nn    h*         4.2366
- 1.0   1     nn    cp    np    cp         6.4383
- 1.0   1     np    cp    nn    h*        -5.1852
-
-
-
-
-#quadratic_bond    cff91_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver  Ref     I     J          R0         K2
-!---- ---    ----  ----     -------    --------
- 2.0   2     c3m_   c3m_      1.5100    322.7158
- 2.0   2     c3m_   c4m_      1.5260    322.7158
- 2.0   2     c3m_   c_        1.5260    322.7158
- 2.0   2     c3m_   c'_       1.5200    283.0924
- 2.0   2     c3m_   cp_       1.5100    283.0924
- 2.0   2     c3m_   c=_       1.5000    322.8000
- 2.0   3     c3m_   c=_1      1.5000    322.8000
- 2.0   3     c3m_   c=_2      1.5000    322.8000
- 2.0   3     c3m_   c=_3      1.5000    322.8000
- 2.0   2     c3m_   ct_       1.4000    340.0000
- 2.0   6     c3m_   ct2_      1.4000    340.0000
- 2.0   2     c3m_   na_       1.4700    356.5988
- 2.0   2     c3m_   n3m_      1.4850    356.5988
- 2.0   2     c3m_   n4m_      1.4700    356.5988
- 2.0   2     c3m_   n_        1.4600    377.5752
- 2.0   2     c3m_   np_       1.4750    336.8000
- 2.0   2     c3m_   n=_       1.4750    336.8000
- 2.0   3     c3m_   n=_1      1.4750    336.8000
- 2.0   3     c3m_   n=_2      1.4750    336.8000
- 2.0   3     c3m_   n=_3      1.4750    336.8000
- 2.0   2     c3m_   n+_       1.4620    270.8836
- 2.0   2     c3m_   o_        1.4250    273.2000
- 2.0   2     c3m_   o'_       1.3800    318.9484
- 2.0   2     c3m_   o3e_      1.4340    273.2000
- 2.0   2     c3m_   o4e_      1.4250    273.2000
- 2.0   2     c3m_   op_       1.3800    346.5484
- 2.0   2     c3m_   s_        1.8000    228.0000
- 2.0   2     c3m_   sp_       1.7700    242.5324
- 2.0   2     c3m_   s'_       1.7700    257.3324
- 2.0   2     c3m_   s3e_      1.8000    228.0000
- 2.0   2     c3m_   s4e_      1.8000    228.0000
- 2.0   2     c3m_   h_        1.1050    340.6175
- 2.0   2     c3m_   p_        1.7500    249.1344
- 2.0   2     c3m_   f_        1.3630    496.0000
- 2.0   2     c3m_   cl_       1.7610    314.0000
- 2.0   2     c3m_   br_       1.9200    223.6000
- 2.0   2     c3m_   si_       1.8090    238.0000
- 2.0   2     c3m_   i_        2.1200    200.0000
- 2.0   2     c4m_   c4m_      1.5520    322.7158
- 2.0   2     c4m_   c_        1.5260    322.7158
- 2.0   2     c4m_   c'_       1.5200    283.0924
- 2.0   2     c4m_   cp_       1.5100    283.0924
- 2.0   2     c4m_   c=_       1.5000    322.8000
- 2.0   3     c4m_   c=_1      1.5000    322.8000
- 2.0   3     c4m_   c=_2      1.5000    322.8000
- 2.0   3     c4m_   c=_3      1.5000    322.8000
- 2.0   2     c4m_   ct_       1.4000    340.0000
- 2.0   6     c4m_   ct2_      1.4000    340.0000
- 2.0   2     c4m_   na_       1.4700    356.5988
- 2.0   2     c4m_   n3m_      1.4700    356.5988
- 2.0   2     c4m_   n4m_      1.4670    356.5988
- 2.0   2     c4m_   n_        1.4600    377.5752
- 2.0   2     c4m_   np_       1.4750    336.8000
- 2.0   2     c4m_   n=_       1.4750    336.8000
- 2.0   3     c4m_   n=_1      1.4750    336.8000
- 2.0   3     c4m_   n=_2      1.4750    336.8000
- 2.0   3     c4m_   n=_3      1.4750    336.8000
- 2.0   2     c4m_   n+_       1.4620    270.8836
- 2.0   2     c4m_   o_        1.4250    273.2000
- 2.0   2     c4m_   o'_       1.3800    318.9484
- 2.0   2     c4m_   o3e_      1.4250    273.2000
- 2.0   2     c4m_   o4e_      1.4462    273.2000
- 2.0   2     c4m_   op_       1.3800    346.5484
- 2.0   2     c4m_   s_        1.8000    228.0000
- 2.0   2     c4m_   sp_       1.7700    242.5324
- 2.0   2     c4m_   s'_       1.7700    257.3324
- 2.0   2     c4m_   s3e_      1.8000    228.0000
- 2.0   2     c4m_   s4e_      1.8470    228.0000
- 2.0   2     c4m_   h_        1.1050    340.6175
- 2.0   2     c4m_   p_        1.7500    249.1344
- 2.0   2     c4m_   f_        1.3630    496.0000
- 2.0   2     c4m_   cl_       1.7610    314.0000
- 2.0   2     c4m_   br_       1.9200    223.6000
- 2.0   2     c4m_   si_       1.8090    238.0000
- 2.0   2     c4m_   i_        2.1200    200.0000
- 2.0   2     c_     n3m_      1.4700    356.5988
- 2.0   2     c_     n4m_      1.4700    356.5988
- 2.0   2     c'_    n3m_      1.4460    272.0000
- 2.0   2     c'_    n4m_      1.4000    332.0000
- 2.0   2     c'_    s3e_      1.7700    175.0035
- 2.0   2     c'_    s4e_      1.7700    175.0035
- 2.0   2     cp_    n3m_      1.4200    280.0000
- 2.0   2     cp_    n4m_      1.4200    280.0000
- 2.0   2     cp_    s3e       1.7300    228.0000
- 2.0   2     cp_    s4e       1.7300    228.0000
- 2.0   2     c=_    n3m_      1.4370    273.7168
- 2.0   2     c=_    n4m_      1.4370    273.7168
- 2.0   3     c=_1   n3m_      1.4370    273.7168
- 2.0   3     c=_1   n4m_      1.4370    273.7168
- 2.0   3     c=_2   n3m_      1.4370    273.7168
- 2.0   3     c=_2   n4m_      1.4370    273.7168
- 2.0   3     c=_3   n3m_      1.4370    273.7168
- 2.0   3     c=_3   n4m_      1.4370    273.7168
- 2.0   2     c=_    s3e_      1.7750    254.9440
- 2.0   2     c=_    s4e_      1.7750    254.9440
- 2.0   3     c=_1   s3e_      1.7750    254.9440
- 2.0   3     c=_1   s4e_      1.7750    254.9440
- 2.0   3     c=_2   s3e_      1.7750    254.9440
- 2.0   3     c=_2   s4e_      1.7750    254.9440
- 2.0   3     c=_3   s3e_      1.7750    254.9440
- 2.0   3     c=_3   s4e_      1.7750    254.9440
- 2.0   2     ct_    n3m_      1.3820    286.8096
- 2.0   6     ct2_   n3m_      1.3820    286.8096
- 2.0   2     ct_    n4m_      1.3820    286.8096
- 2.0   6     ct2_   n4m_      1.3820    286.8096
- 2.0   2     ct_    s3e_      1.7200    271.4328
- 2.0   6     ct2_   s3e_      1.7200    271.4328
- 2.0   2     ct_    s4e_      1.7200    271.4328
- 2.0   6     ct2_   s4e_      1.7200    271.4328
- 2.0   2     na_    n3m_      1.3940    220.8000
- 2.0   2     na_    n4m_      1.3940    220.8000
- 2.0   2     na_    s3e_      1.7320    206.9404
- 2.0   2     na_    s4e_      1.7320    206.9404
- 2.0   2     n3m_   n3m_      1.3940    220.8000
- 2.0   2     n3m_   n4m_      1.3940    220.8000
- 2.0   2     n3m_   n_        1.3670    221.6968
- 2.0   2     n3m_   np_       1.3670    274.4968
- 2.0   2     n3m_   n=_       1.3670    274.4968
- 2.0   3     n3m_   n=_1      1.3670    274.4968
- 2.0   3     n3m_   n=_2      1.3670    274.4968
- 2.0   3     n3m_   n=_3      1.3670    274.4968
- 2.0   2     n3m_   n+_       1.3940    211.1592
- 2.0   2     n3m_   o_        1.3250    301.3500
- 2.0   2     n3m_   op_       1.3120    274.1760
- 2.0   2     n3m_   o'_       1.3120    246.5760
- 2.0   2     n3m_   s_        1.7320    206.9404
- 2.0   2     n3m_   sp_       1.7020    190.9752
- 2.0   2     n3m_   s'_       1.7020    205.7752
- 2.0   2     n3m_   s3e_      1.7320    206.9404
- 2.0   2     n3m_   s4e_      1.7320    206.9404
- 2.0   2     n3m_   p_        1.6820    210.5400
- 2.0   2     n3m_   h_        1.0260    457.4592
- 2.0   2     n3m_   f_        1.3520    200.9852
- 2.0   2     n3m_   cl_       1.6890    226.4260
- 2.0   2     n3m_   br_       1.8370    203.8340
- 2.0   2     n3m_   i_        2.0230    184.0104
- 2.0   2     n3m_   si_       1.7920    204.4236
- 2.0   2     n4m_   n4m_      1.3940    220.8000
- 2.0   2     n4m_   n_        1.3670    221.6968
- 2.0   2     n4m_   np_       1.3670    274.4968
- 2.0   2     n4m_   n=_       1.3670    274.4968
- 2.0   3     n4m_   n=_1      1.3670    274.4968
- 2.0   3     n4m_   n=_2      1.3670    274.4968
- 2.0   3     n4m_   n=_3      1.3670    274.4968
- 2.0   2     n4m_   n+_       1.3940    211.1592
- 2.0   2     n4m_   o_        1.3250    301.3500
- 2.0   2     n4m_   op_       1.3120    274.1760
- 2.0   2     n4m_   o'_       1.3120    246.5760
- 2.0   2     n4m_   s_        1.7320    206.9404
- 2.0   2     n4m_   sp_       1.7020    190.9752
- 2.0   2     n4m_   s'_       1.7020    205.7752
- 2.0   2     n4m_   s3e_      1.7320    206.9404
- 2.0   2     n4m_   s4e_      1.7320    206.9404
- 2.0   2     n4m_   p_        1.6820    210.5400
- 2.0   2     n4m_   h_        1.0260    457.4592
- 2.0   2     n4m_   f_        1.3520    200.9852
- 2.0   2     n4m_   cl_       1.6890    226.4260
- 2.0   2     n4m_   br_       1.8370    203.8340
- 2.0   2     n4m_   i_        2.0230    184.0104
- 2.0   2     n4m_   si_       1.7920    204.4236
- 2.0   2     n_     s3e_      1.7050    210.6208
- 2.0   2     n_     s4e_      1.7050    210.6208
- 2.0   2     np_    s3e_      1.7050    263.4208
- 2.0   2     np_    s4e_      1.7050    263.4208
- 2.0   2     n=_    s3e_      1.7050    263.4208
- 2.0   2     n=_    s4e_      1.7050    263.4208
- 2.0   3     n=_1   s3e_      1.7050    263.4208
- 2.0   3     n=_1   s4e_      1.7050    263.4208
- 2.0   3     n=_2   s3e_      1.7050    263.4208
- 2.0   3     n=_2   s4e_      1.7050    263.4208
- 2.0   3     n=_3   s3e_      1.7050    263.4208
- 2.0   3     n=_3   s4e_      1.7050    263.4208
- 2.0   2     o_     s3e_      1.6930    288.0848
- 2.0   2     o_     s4e_      1.6930    288.0848
- 2.0   2     op_    s3e_      1.6800    266.7748
- 2.0   2     op_    s4e_      1.6800    266.7748
- 2.0   2     o'_    s3e_      1.6500    239.5744
- 2.0   2     o'_    s4e_      1.6500    239.5744
- 2.0   2     s_     s3e_      2.1000    160.0000
- 2.0   2     s_     s4e_      2.1000    160.0000
- 2.0   2     sp_    s3e_      2.0400    175.1260
- 2.0   2     sp_    s4e_      2.0400    175.1260
- 2.0   2     s'_    s3e_      2.0400    189.9260
- 2.0   2     s'_    s4e_      2.0400    189.9260
- 2.0   2     s3e_   s3e_      2.0000    180.0000
- 2.0   2     s3e_   s4e_      2.0000    180.0000
- 2.0   2     s3e_   p_        2.0200    186.8792
- 2.0   2     s3e_   h_        1.3300    274.1288
- 2.0   2     s3e_   f_        1.6900    204.8184
- 2.0   2     s3e_   cl_       2.0270    212.0812
- 2.0   2     s3e_   br_       2.1750    187.8836
- 2.0   2     s3e_   i_        2.3610    167.7624
- 2.0   2     s3e_   si_       2.1300    177.2928
- 2.0   2     s4e_   s4e_      2.0000    180.0000
- 2.0   2     s4e_   p_        2.0200    186.8792
- 2.0   2     s4e_   h_        1.3300    274.1288
- 2.0   2     s4e_   f_        1.6900    204.8184
- 2.0   2     s4e_   cl_       2.0270    212.0812
- 2.0   2     s4e_   br_       2.1750    187.8836
- 2.0   2     s4e_   i_        2.3610    167.7624
- 2.0   2     s4e_   si_       2.1300    177.2928
- 2.0   2     c_     c_        1.5260    322.7158
- 2.0   2     c_     c'_       1.5200    283.0924
- 2.0   2     c_     cp_       1.5100    283.0924
- 2.0   2     c_     c=_       1.5000    322.8000
- 2.0   3     c_     c=_1      1.5000    322.8000
- 2.0   3     c_     c=_2      1.5000    322.8000
- 2.0   3     c_     c=_3      1.5000    322.8000
- 2.0   2     c_     ct_       1.4000    340.0000
- 2.0   6     c_     ct2_      1.4000    340.0000
- 2.0   2     c_     na_       1.4700    356.5988
- 2.0   2     c_     n_        1.4600    377.5752
- 2.0   2     c_     np_       1.4750    336.8000
- 2.0   2     c_     n=_       1.4750    336.8000
- 2.0   3     c_     n=_1      1.4750    336.8000
- 2.0   3     c_     n=_2      1.4750    336.8000
- 2.0   3     c_     n=_3      1.4750    336.8000
- 2.0   2     c_     n+_       1.4620    270.8836
- 2.0   2     c_     o_        1.4250    273.2000
- 2.0   2     c_     op_       1.3800    346.5484
- 2.0   2     c_     o'_       1.3800    318.9484
- 2.0   2     c_     s_        1.8000    228.0000
- 2.0   2     c_     sp_       1.7700    242.5324
- 2.0   2     c_     s'_       1.7700    257.3324
- 2.0   2     c_     h_        1.1050    340.6175
- 2.0   2     c_     p_        1.7500    249.1344
- 2.0   2     c_     f_        1.3630    496.0000
- 2.0   2     c_     cl_       1.7610    314.0000
- 2.0   2     c_     br_       1.9200    223.6000
- 2.0   2     c_     si_       1.8090    238.0000
- 2.0   2     c_     i_        2.1200    200.0000
- 2.0   2     c'_    c'_       1.5000    266.4000
- 2.0   2     c'_    cp_       1.5000    284.3316
- 2.0   2     c'_    c=_       1.5000    322.8000
- 2.0   3     c'_    c=_1      1.5000    322.8000
- 2.0   3     c'_    c=_2      1.5000    322.8000
- 2.0   3     c'_    c=_3      1.5000    322.8000
- 2.0   2     c'_    ct_       1.4200    311.1492
- 2.0   6     c'_    ct2_      1.4200    311.1492
- 2.0   2     c'_    n_        1.3600    388.0000
- 2.0   2     c'_    n=_       1.4050    296.2996
- 2.0   3     c'_    n=_1      1.4050    296.2996
- 2.0   3     c'_    n=_2      1.4050    296.2996
- 2.0   3     c'_    n=_3      1.4050    296.2996
- 2.0   2     c'_    np_       1.4050    296.2996
- 2.0   2     c'_    o_        1.3400    400.0000
- 2.0   2     c'_    o'_       1.2200    615.3220
- 2.0   2     c'_    o-_       1.2500    572.8860
- 2.0   2     c'_    op_       1.3500    294.1008
- 2.0   2     c'_    s_        1.7700    175.0035
- 2.0   2     c'_    s'_       1.6110    510.2775
- 2.0   2     c'_    s-_       1.6800    280.3060
- 2.0   2     c'_    sp_       1.7400    215.3532
- 2.0   2     c'_    h_        1.1050    340.6175
- 2.0   2     c'_    p_        1.7200    241.3820
- 2.0   2     c'_    f_        1.3900    217.7092
- 2.0   2     c'_    cl_       1.7270    249.8588
- 2.0   2     c'_    br_       1.8750    228.2808
- 2.0   2     c'_    si_       1.8300    239.3552
- 2.0   2     c'_    i_        2.0610    208.6024
- 2.0   2     cp_    cp_       1.3900    480.0000
- 2.0   2     cp_    c=_       1.5000    322.8000
- 2.0   3     cp_    c=_1      1.5000    322.8000
- 2.0   3     cp_    c=_2      1.5000    322.8000
- 2.0   3     cp_    c=_3      1.5000    322.8000
- 2.0   2     cp_    ct_       1.4000    321.6716
- 2.0   6     cp_    ct2_      1.4000    321.6716
- 2.0   2     cp_    na_       1.4120    257.7752
- 2.0   2     cp_    n_        1.4200    280.0000
- 2.0   2     cp_    n=_       1.3850    316.0380
- 2.0   3     cp_    n=_1      1.3850    316.0380
- 2.0   3     cp_    n=_2      1.3850    316.0380
- 2.0   3     cp_    n=_3      1.3850    316.0380
- 2.0   2     cp_    np_       1.3500    440.0000
- 2.0   2     cp_    n+_       1.4120    251.3344
- 2.0   2     cp_    o_        1.3700    384.0000
- 2.0   2     cp_    o'_       1.3300    297.4852
- 2.0   2     cp_    op_       1.3700    420.0000
- 2.0   2     cp_    s_        1.7300    228.0000
- 2.0   2     cp_    s'_       1.7200    239.8024
- 2.0   2     cp_    sp_       1.7106    320.0000
- 2.0   2     cp_    h_        1.0800    363.4164
- 2.0   2     cp_    p_        1.7000    235.0428
- 2.0   2     cp_    f_        1.3630    496.0000
- 2.0   2     cp_    cl_       1.7610    314.0000
- 2.0   2     cp_    br_       1.9200    223.6000
- 2.0   2     cp_    i_        2.0410    217.4512
- 2.0   2     cp_    si_       1.8100    225.1676
- 2.0   2     ci_    ci_       1.3900    280.0000
- 2.0   2     ci_    ni_       1.3800    320.0000
- 2.0   2     ci_    h_        1.0800    363.4164
- 2.0   2     c=_    c=_       1.3300    655.2000
- 2.0   3     c=_3   c=_3      1.3300    655.2000
- 2.0   3     c=_1   c=_3      1.3300    655.2000
- 2.0   3     c=_2   c=_2      1.4100    480.0000
- 2.0   3     c=_1   c=_2      1.4800    320.0000
- 2.0   3     c=_1   c=_1      1.4800    320.0000
- 2.0   3     c=_2   c=_3      1.4800    320.0000
- 2.0   2     c=_    ct_       1.4250    337.6424
- 2.0   6     c=_    ct2_      1.3300    655.2000
- 2.0   2     c=_    na_       1.4370    273.7168
- 2.0   2     c=_    n_        1.4100    279.0740
- 2.0   3     c=_1   ct_       1.4250    337.6424
- 2.0   3     c=_1   ct2_      1.4250    337.6424
- 2.0   3     c=_1   na_       1.4370    273.7168
- 2.0   3     c=_1   n_        1.4100    279.0740
- 2.0   3     c=_2   ct_       1.4250    337.6424
- 2.0   3     c=_2   ct2_      1.3300    655.2000
- 2.0   3     c=_2   na_       1.4370    273.7168
- 2.0   3     c=_2   n_        1.4100    279.0740
- 2.0   3     c=_3   ct_       1.4250    337.6424
- 2.0   3     c=_3   ct2_      1.3300    655.2000
- 2.0   3     c=_3   na_       1.4370    273.7168
- 2.0   3     c=_3   n_        1.4100    279.0740
- 2.0   2     c=_    n=_       1.2600    560.0000
- 2.0   3     c=_3   n=_3      1.2600    560.0000
- 2.0   3     c=_1   n=_3      1.2600    560.0000
- 2.0   3     c=_3   n=_1      1.2600    560.0000
- 2.0   3     c=_2   n=_2      1.3430    493.5268
- 2.0   3     c=_1   n=_2      1.4100    331.8740
- 2.0   3     c=_2   n=_1      1.4100    331.8740
- 2.0   3     c=_1   n=_1      1.4100    331.8740
- 2.0   3     c=_3   n=_2      1.4100    331.8740
- 2.0   3     c=_2   n=_3      1.4100    331.8740
- 2.0   2     c=_    np_       1.4100    331.8740
- 2.0   2     c=_    o_        1.3680    355.1988
- 2.0   2     c=_    op_       1.3550    340.5116
- 2.0   2     c=_    o'_       1.3550    312.9116
- 2.0   2     c=_    h_        1.0900    361.6000
- 2.0   2     c=_    p_        1.7250    250.9988
- 2.0   2     c=_    s_        1.7750    254.9440
- 2.0   2     c=_    sp_       1.7450    240.9880
- 2.0   2     c=_    s'_       1.7450    255.7880
- 2.0   2     c=_    f_        1.3950    285.1320
- 2.0   2     c=_    cl_       1.7320    278.5132
- 2.0   2     c=_    br_       1.8800    253.7008
- 2.0   2     c=_    i_        2.0660    233.4432
- 2.0   2     c=_    si_       1.8350    241.0424
- 2.0   3     c=_1   np_       1.4100    331.8740
- 2.0   3     c=_1   o_        1.3680    355.1988
- 2.0   3     c=_1   op_       1.3550    340.5116
- 2.0   3     c=_1   o'_       1.3550    312.9116
- 2.0   3     c=_1   h_        1.0900    361.6000
- 2.0   3     c=_1   p_        1.7250    250.9988
- 2.0   3     c=_1   s_        1.7750    254.9440
- 2.0   3     c=_1   sp_       1.7450    240.9880
- 2.0   3     c=_1   s'_       1.7450    255.7880
- 2.0   3     c=_1   f_        1.3950    285.1320
- 2.0   3     c=_1   cl_       1.7320    278.5132
- 2.0   3     c=_1   br_       1.8800    253.7008
- 2.0   3     c=_1   i_        2.0660    233.4432
- 2.0   3     c=_1   si_       1.8350    241.0424
- 2.0   3     c=_2   np_       1.4100    331.8740
- 2.0   3     c=_2   o_        1.3680    355.1988
- 2.0   3     c=_2   op_       1.3550    340.5116
- 2.0   3     c=_2   o'_       1.3550    312.9116
- 2.0   3     c=_2   h_        1.0900    361.6000
- 2.0   3     c=_2   p_        1.7250    250.9988
- 2.0   3     c=_2   s_        1.7750    254.9440
- 2.0   3     c=_2   sp_       1.7450    240.9880
- 2.0   3     c=_2   s'_       1.7450    255.7880
- 2.0   3     c=_2   f_        1.3950    285.1320
- 2.0   3     c=_2   cl_       1.7320    278.5132
- 2.0   3     c=_2   br_       1.8800    253.7008
- 2.0   3     c=_2   i_        2.0660    233.4432
- 2.0   3     c=_2   si_       1.8350    241.0424
- 2.0   3     c=_3   np_       1.4100    331.8740
- 2.0   3     c=_3   o_        1.3680    355.1988
- 2.0   3     c=_3   op_       1.3550    340.5116
- 2.0   3     c=_3   o'_       1.3550    312.9116
- 2.0   3     c=_3   h_        1.0900    361.6000
- 2.0   3     c=_3   p_        1.7250    250.9988
- 2.0   3     c=_3   s_        1.7750    254.9440
- 2.0   3     c=_3   sp_       1.7450    240.9880
- 2.0   3     c=_3   s'_       1.7450    255.7880
- 2.0   3     c=_3   f_        1.3950    285.1320
- 2.0   3     c=_3   cl_       1.7320    278.5132
- 2.0   3     c=_3   br_       1.8800    253.7008
- 2.0   3     c=_3   i_        2.0660    233.4432
- 2.0   3     c=_3   si_       1.8350    241.0424
- 2.0   2     cr_    n=_       1.2600    560.0000
- 2.0   3     cr_    n=_1      1.2600    560.0000
- 2.0   3     cr_    n=_2      1.2600    560.0000
- 2.0   3     cr_    n=_3      1.2600    560.0000
- 2.0   2     cr_    n_        1.3200    388.0000
- 2.0   2     ct_    ct_       1.2040    800.0000
- 2.0   2     ct_    nt_       1.1580    880.0000
- 2.0   2     ct_    na_       1.3820    286.8096
- 2.0   2     ct_    n_        1.3550    289.4448
- 2.0   2     ct_    n=_       1.3550    342.2448
- 2.0   3     ct_    n=_1      1.3550    342.2448
- 2.0   3     ct_    n=_2      1.3550    342.2448
- 2.0   3     ct_    n=_3      1.3550    342.2448
- 2.0   2     ct_    n+_       1.3820    278.3768
- 2.0   2     ct_    o_        1.3130    367.8164
- 2.0   2     ct_    s_        1.7200    271.4328
- 2.0   2     ct_    op_       1.3000    346.4680
- 2.0   2     ct_    o'_       1.3000    318.8680
- 2.0   2     ct_    sp_       1.6900    256.0344
- 2.0   2     ct_    s'_       1.6900    270.8344
- 2.0   2     ct_    p_        1.6700    273.4668
- 2.0   2     ct_    h_        1.0530    316.9016
- 2.0   2     ct_    f_        1.3400    278.3932
- 2.0   2     ct_    cl_       1.6770    292.1952
- 2.0   2     ct_    br_       1.8250    268.8528
- 2.0   2     ct_    i_        2.0110    248.9268
- 2.0   2     ct_    si_       1.7800    267.2964
- 2.0   6     ct2_   ct2_      1.2040    800.0000
- 2.0   6     ct2_   nt_       1.1580    880.0000
- 2.0   6     ct2_   na_       1.3820    286.8096
- 2.0   6     ct2_   n_        1.3550    289.4448
- 2.0   6     ct2_   n=_       1.2600    560.0000
- 2.0   6     ct2_   n=_1      1.3550    342.2448
- 2.0   6     ct2_   n=_2      1.2600    560.0000
- 2.0   6     ct2_   n=_3      1.2600    560.0000
- 2.0   6     ct2_   n+_       1.3820    278.3768
- 2.0   6     ct2_   o_        1.3130    367.8164
- 2.0   6     ct2_   s_        1.7200    271.4328
- 2.0   6     ct2_   op_       1.3000    346.4680
- 2.0   6     ct2_   o'_       1.1600    615.3220
- 2.0   6     ct2_   sp_       1.6900    256.0344
- 2.0   6     ct2_   s'_       1.6000    510.2775
- 2.0   6     ct2_   p_        1.6700    273.4668
- 2.0   6     ct2_   h_        1.0530    316.9016
- 2.0   6     ct2_   f_        1.3400    278.3932
- 2.0   6     ct2_   cl_       1.6770    292.1952
- 2.0   6     ct2_   br_       1.8250    268.8528
- 2.0   6     ct2_   i_        2.0110    248.9268
- 2.0   6     ct2_   si_       1.7800    267.2964
- 2.0   2     na_    na_       1.3940    220.8000
- 2.0   2     na_    n_        1.3670    221.6968
- 2.0   2     na_    np_       1.3670    274.4968
- 2.0   2     na_    n=_       1.3670    274.4968
- 2.0   3     na_    n=_1      1.3670    274.4968
- 2.0   3     na_    n=_2      1.3670    274.4968
- 2.0   3     na_    n=_3      1.3670    274.4968
- 2.0   2     na_    n+_       1.3940    211.1592
- 2.0   2     na_    o_        1.3250    301.3500
- 2.0   2     na_    s_        1.7320    206.9404
- 2.0   2     na_    op_       1.3120    274.1760
- 2.0   2     na_    o'_       1.3120    246.5760
- 2.0   2     na_    sp_       1.7020    190.9752
- 2.0   2     na_    s'_       1.7020    205.7752
- 2.0   2     na_    p_        1.6820    210.5400
- 2.0   2     na_    h_        1.0260    457.4592
- 2.0   2     na_    f_        1.3520    200.9852
- 2.0   2     na_    cl_       1.6890    226.4260
- 2.0   2     na_    br_       1.8370    203.8340
- 2.0   2     na_    i_        2.0230    184.0104
- 2.0   2     na_    si_       1.7920    204.4236
- 2.0   2     n_     n_        1.3400    220.0000
- 2.0   2     n_     np_       1.3400    272.8000
- 2.0   2     n_     n=_       1.3400    272.8000
- 2.0   3     n_     n=_1      1.3400    272.8000
- 2.0   3     n_     n=_2      1.3400    272.8000
- 2.0   3     n_     n=_3      1.3400    272.8000
- 2.0   2     n_     n+_       1.3670    210.6360
- 2.0   2     n_     o_        1.2980    301.2632
- 2.0   2     n_     s_        1.7050    210.6208
- 2.0   2     n_     op_       1.2850    267.1080
- 2.0   2     n_     o'_       1.2850    239.5080
- 2.0   2     n_     sp_       1.6750    193.4844
- 2.0   2     n_     s'_       1.6750    208.2844
- 2.0   2     n_     p_        1.6550    219.9524
- 2.0   2     n_     h_        1.0260    483.4512
- 2.0   2     n_     f_        1.3250    189.3856
- 2.0   2     n_     cl_       1.6620    227.5604
- 2.0   2     n_     br_       1.8100    206.3980
- 2.0   2     n_     i_        1.9960    186.6972
- 2.0   2     n_     si_       1.7650    216.8064
- 2.0   2     np_    np_       1.3400    408.0000
- 2.0   2     np_    n=_       1.3400    325.6000
- 2.0   3     np_    n=_1      1.3400    325.6000
- 2.0   3     np_    n=_2      1.3400    325.6000
- 2.0   3     np_    n=_3      1.3400    325.6000
- 2.0   2     np_    n+_       1.3670    263.4360
- 2.0   2     np_    o_        1.2980    354.0632
- 2.0   2     np_    o'_       1.2850    292.3080
- 2.0   2     np_    o-_       1.2850    319.9080
- 2.0   2     np_    op_       1.2850    319.9080
- 2.0   2     np_    s_        1.7050    263.4208
- 2.0   2     np_    s'_       1.6750    261.0844
- 2.0   2     np_    sp_       1.6750    246.2844
- 2.0   2     np_    p_        1.6550    272.7524
- 2.0   2     np_    h_        1.0260    483.4512
- 2.0   2     np_    f_        1.3250    242.1856
- 2.0   2     np_    cl_       1.6620    280.3604
- 2.0   2     np_    br_       1.8100    259.1980
- 2.0   2     np_    i_        1.9960    239.4972
- 2.0   2     np_    si_       1.7650    269.6064
- 2.0   2     n=_    n=_       1.2100    651.2000
- 2.0   3     n=_3   n=_3      1.2100    651.2000
- 2.0   3     n=_1   n=_3      1.2100    651.2000
- 2.0   3     n=_2   n=_2      1.2760    488.0000
- 2.0   3     n=_1   n=_2      1.3400    325.6000
- 2.0   3     n=_1   n=_1      1.3400    325.6000
- 2.0   2     n=_2   n=_3      1.3400    325.6000
- 2.0   2     n=_    n+_       1.3670    263.4360
- 2.0   2     n=_    o_        1.2980    354.0632
- 2.0   3     n=_1   n+_       1.3670    263.4360
- 2.0   3     n=_1   o_        1.2980    354.0632
- 2.0   3     n=_2   n+_       1.3670    263.4360
- 2.0   3     n=_2   o_        1.2980    354.0632
- 2.0   3     n=_3   n+_       1.3670    263.4360
- 2.0   3     n=_3   o_        1.2980    354.0632
- 2.0   2     n=_    o'_       1.1600    575.8720
- 2.0   3     n=_1   o'_       1.2850    292.3080
- 2.0   3     n=_2   o'_       1.2225    434.0900
- 2.0   3     n=_3   o'_       1.1600    575.8720
- 2.0   2     n=_    o-_       1.2850    319.9080
- 2.0   3     n=_1   o-_       1.2850    319.9080
- 2.0   3     n=_2   o-_       1.2850    319.9080
- 2.0   3     n=_3   o-_       1.2850    319.9080
- 2.0   2     n=_    op_       1.2850    319.9080
- 2.0   3     n=_1   op_       1.2850    319.9080
- 2.0   3     n=_2   op_       1.2850    319.9080
- 2.0   3     n=_3   op_       1.2850    319.9080
- 2.0   2     n=_    s_        1.7050    263.4208
- 2.0   3     n=_1   s_        1.7050    263.4208
- 2.0   3     n=_2   s_        1.7050    263.4208
- 2.0   2     n=_3   s_        1.7050    263.4208
- 2.0   2     n=_    sp_       1.6750    246.2844
- 2.0   3     n=_1   sp_       1.6750    246.2844
- 2.0   3     n=_2   sp_       1.6750    246.2844
- 2.0   2     n=_3   sp_       1.6750    246.2844
- 2.0   2     n=_    s'_       1.5900    489.2400
- 2.0   3     n=_1   s'_       1.6750    261.0844
- 2.0   3     n=_2   s'_       1.6325    375.1624
- 2.0   3     n=_3   s'_       1.5900    489.2400
- 2.0   2     n=_    p_        1.6550    272.7524
- 2.0   2     n=_    h_        1.0380    551.2061
- 2.0   2     n=_    f_        1.3250    242.1856
- 2.0   2     n=_    cl_       1.6620    280.3604
- 2.0   2     n=_    br_       1.8100    259.1980
- 2.0   2     n=_    i_        1.9960    239.4972
- 2.0   2     n=_    si_       1.7650    269.6064
- 2.0   3     n=_1   p_        1.6550    272.7524
- 2.0   3     n=_1   h_        1.0380    551.2061
- 2.0   3     n=_1   f_        1.3250    242.1856
- 2.0   3     n=_1   cl_       1.6620    280.3604
- 2.0   3     n=_1   br_       1.8100    259.1980
- 2.0   3     n=_1   i_        1.9960    239.4972
- 2.0   3     n=_1   si_       1.7650    269.6064
- 2.0   3     n=_2   p_        1.6550    272.7524
- 2.0   3     n=_2   h_        1.0380    551.2061
- 2.0   3     n=_2   f_        1.3250    242.1856
- 2.0   3     n=_2   cl_       1.6620    280.3604
- 2.0   3     n=_2   br_       1.8100    259.1980
- 2.0   3     n=_2   i_        1.9960    239.4972
- 2.0   3     n=_2   si_       1.7650    269.6064
- 2.0   3     n=_3   p_        1.6550    272.7524
- 2.0   3     n=_3   h_        1.0380    551.2061
- 2.0   3     n=_3   f_        1.3250    242.1856
- 2.0   3     n=_3   cl_       1.6620    280.3604
- 2.0   3     n=_3   br_       1.8100    259.1980
- 2.0   3     n=_3   i_        1.9960    239.4972
- 2.0   3     n=_3   si_       1.7650    269.6064
- 2.0   2     n+_    n+_       1.3940    193.5604
- 2.0   2     n+_    o_        1.3250    291.0020
- 2.0   2     n+_    s_        1.7320    200.1168
- 2.0   2     n+_    op_       1.3120    261.7060
- 2.0   2     n+_    o'_       1.3120    234.1060
- 2.0   2     n+_    sp_       1.7020    183.2952
- 2.0   2     n+_    s'_       1.7020    198.0952
- 2.0   2     n+_    p_        1.6820    209.1536
- 2.0   2     n+_    h_        1.0650    461.1848
- 2.0   2     n+_    f_        1.3520    178.0372
- 2.0   2     n+_    cl_       1.6890    217.7248
- 2.0   2     n+_    br_       1.8370    196.5940
- 2.0   2     n+_    i_        2.0230    177.2764
- 2.0   2     n+_    si_       1.7920    206.9412
- 2.0   2     nz_    nz_       1.0976   1632.4955
- 2.0   2     nt_    nt_       1.0976   1632.4955
- 2.0   2     o_     o_        1.2080    833.6868
- 2.0   2     o_     s_        1.6930    288.0848
- 2.0   2     o_     op_       1.2430    350.7720
- 2.0   2     o_     o'_       1.2430    323.1720
- 2.0   2     o_     sp_       1.6330    271.9584
- 2.0   2     o_     s'_       1.6330    286.7584
- 2.0   2     o_     p_        1.6100    245.2000
- 2.0   2     o_     si_       1.6650    392.8000
- 2.0   2     o_     h_        0.9600    493.8480
- 2.0   2     o_     f_        1.4180    224.0000
- 2.0   2     o_     cl_       1.6500    307.0632
- 2.0   2     o_     br_       1.7980    284.7988
- 2.0   2     o_     i_        1.9840    264.9868
- 2.0   2     o'_    o'_       1.1100    484.8000
- 2.0   2     o'_    op_       1.2300    272.4000
- 2.0   2     o'_    s_        1.5900    360.4188
- 2.0   2     o'_    sp_       1.5600    341.2736
- 2.0   2     o'_    s'_       1.5400    421.5188
- 2.0   2     o'_    p_        1.4800    524.0000
- 2.0   2     o'_    h_        0.9830    458.4610
- 2.0   2     o'_    f_        1.2700    204.0505
- 2.0   2     o'_    cl_       1.6070    251.7939
- 2.0   2     o'_    br_       1.7550    233.2954
- 2.0   2     o'_    i_        1.9410    213.2317
- 2.0   2     o'_    si_       1.6500    454.7464
- 2.0   2     op_    op_       1.2300    300.0000
- 2.0   2     op_    s_        1.6800    266.7748
- 2.0   2     op_    sp_       1.6500    247.8440
- 2.0   2     op_    s'_       1.6200    262.9744
- 2.0   2     op_    p_        1.6300    286.0904
- 2.0   2     op_    h_        0.9830    486.0610
- 2.0   2     op_    f_        1.2700    231.6505
- 2.0   2     op_    cl_       1.6070    279.3939
- 2.0   2     op_    br_       1.7550    260.8954
- 2.0   2     op_    i_        1.9410    240.8317
- 2.0   2     op_    si        1.5870    292.2400
- 2.0   2     o-_    p_        1.4800    428.0000
- 2.0   2     s_     s_        2.0547    180.0000
- 2.0   2     s_     sp_       2.0400    175.1260
- 2.0   2     s_     s'_       2.0400    189.9260
- 2.0   2     s_     p_        2.0200    186.8792
- 2.0   2     s_     h_        1.3300    274.1288
- 2.0   2     s_     f_        1.6900    204.8184
- 2.0   2     s_     cl_       2.0270    212.0812
- 2.0   2     s_     br_       2.1750    187.8836
- 2.0   2     s_     i_        2.3610    167.7624
- 2.0   2     s_     si_       2.1300    177.2928
- 2.0   2     s'_    s'_       1.9700    320.0000
- 2.0   2     s'_    p_        1.9700    255.2524
- 2.0   2     s'_    h_        1.3730    316.8138
- 2.0   2     s'_    f_        1.6600    195.3021
- 2.0   2     s'_    cl_       1.9970    211.1368
- 2.0   2     s'_    br_       2.1450    187.6017
- 2.0   2     s'_    i_        2.3310    167.6272
- 2.0   2     s'_    si_       2.0800    247.5744
- 2.0   2     s-_    p_        1.9800    210.9800
- 2.0   2     sp_    sp_       2.0100    160.0000
- 2.0   2     sp_    s'_       1.9900    240.0000
- 2.0   2     sp_    p_        1.9900    175.1796
- 2.0   2     sp_    h_        1.3730    236.5449
- 2.0   2     sp_    f_        1.6600    180.5021
- 2.0   2     sp_    cl_       1.9970    196.3368
- 2.0   2     sp_    br_       2.1450    172.8017
- 2.0   2     sp_    i_        2.3310    152.8272
- 2.0   2     sp_    si_       2.1000    167.4260
- 2.0   2     p_     p_        1.9700    176.0000
- 2.0   2     p_     h_        1.4300    224.0000
- 2.0   2     p_     f_        1.5400    230.3664
- 2.0   2     p_     cl_       2.0430    208.8228
- 2.0   2     p_     br_       2.1800    183.1472
- 2.0   2     p_     i_        2.3110    162.7080
- 2.0   2     p_     si_       1.9170    168.2072
- 2.0   2     h_     h_        0.7461    398.7301
- 2.0   2     h_     f_        1.0230    520.7304
- 2.0   2     h_     cl_       1.3600    345.9024
- 2.0   2     h_     br_       1.5080    314.1728
- 2.0   2     h_     i_        1.6940    292.0432
- 2.0   2     h_     si_       1.4630    288.3168
- 2.0   2     d_     d_        0.7416    398.2392
- 2.0   2     f_     f_        1.4170    259.0683
- 2.0   2     f_     cl_       1.6470    207.1180
- 2.0   2     f_     br_       1.7950    193.5000
- 2.0   2     f_     i_        1.9810    174.1664
- 2.0   2     f_     si_       1.5870    297.3400
- 2.0   2     cl_    cl_       1.9880    236.5339
- 2.0   2     cl_    br_       2.1320    209.1876
- 2.0   2     cl_    i_        2.3180    189.3396
- 2.0   2     cl_    si_       2.0870    207.9748
- 2.0   2     br_    br_       2.2900    175.6329
- 2.0   2     br_    i_        2.4660    165.6156
- 2.0   2     br_    si_       2.2350    180.2320
- 2.0   2     i_     i_        2.6620    123.2110
- 2.0   2     i_     si_       2.4210    158.9664
- 2.0   2     si_    si_       2.1900    144.0000
-
-#quadratic_angle      cff91_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver  Ref     I     J     K       Theta0         K2
-!---- ---    ----  ----  ----    --------     -------
- 2.0   2     c3m_  c3m_  c3m_     60.0000     46.0000       
- 2.0   2     c3m_  c3m_  *7      109.5000     46.0000       
- 2.0   2     c4m_  c3m_  *7      109.5000     46.0000       
- 2.0   2     c_    c3m_  *7      109.5000     46.0000       
- 2.0   2     n_    c3m_  *6      109.5000     50.0000       
- 2.0   2     n3m_  c3m_  *6      109.5000     50.0000       
- 2.0   2     n4m_  c3m_  *6      109.5000     50.0000       
- 2.0   2     n3m_  c3m_  c3m_     60.0000     50.0000       
- 2.0   2     n3m_  c3m_  n3m_     60.0000     50.0000       
- 2.0   2     n_    c3m_  c_      112.0000     50.0000       
- 2.0   2     n_    c3m_  c3m_    112.0000     50.0000       
- 2.0   2     n_    c3m_  c4m_    112.0000     50.0000       
- 2.0   2     o_    c3m_  *5      109.5000     70.0000       
- 2.0   2     o'_   c3m_  *5      109.5000     70.0000       
- 2.0   2     o3e_  c3m_  *5      109.5000     70.0000       
- 2.0   2     o3e_  c3m_  c3m_     60.0000     70.0000       
- 2.0   2     o4e_  c3m_  *5      109.5000     70.0000       
- 2.0   2     s_    c3m_  *4      109.5000     62.0000       
- 2.0   2     s'_   c3m_  *4      109.5000     62.0000       
- 2.0   2     s3e_  c3m_  *4      109.5000     62.0000       
- 2.0   2     s3e_  c3m_  c3m_     60.0000     62.0000       
- 2.0   2     s3e_  c3m_  s3e_     60.0000     62.0000       
- 2.0   2     s4e_  c3m_  *4      109.5000     62.0000       
- 2.0   2     h_    c3m_  *2      109.5000     44.0000       
- 2.0   2     f_    c3m_  *3      107.8000     95.0000
- 2.0   2     f_    c3m_  h_      107.1000     62.0000
- 2.0   2     si_   c3m_  *1      112.3000     34.6000
- 2.0   2     *     c3m_  *       109.5000     60.0000       
- 2.0   2     c4m_  c4m_  c4m_     95.0000     46.0000       
- 2.0   2     c4m_  c4m_  n4m_     88.3400     50.0000       
- 2.0   2     c4m_  c4m_  o4e_     91.8400     70.0000       
- 2.0   2     c4m_  c4m_  s4e_     94.5900     62.0000       
- 2.0   2     c3m_  c4m_  *7      109.5000     46.0000       
- 2.0   2     c4m_  c4m_  *7      109.5000     46.0000       
- 2.0   2     c4m_  c4m_  o_      121.0000     46.0000       
- 2.0   2     c_    c4m_  *7      109.5000     46.0000       
- 2.0   2     n_    c4m_  *6      109.5000     50.0000       
- 2.0   2     n3m_  c4m_  *6      109.5000     50.0000       
- 2.0   2     n4m_  c4m_  *6      109.5000     50.0000       
- 2.0   2     n4m_  c4m_  n4m_     88.4000     50.0000       
- 2.0   2     n4m_  c4m_  o4m_     90.0000     70.0000       
- 2.0   2     n4m_  c4m_  s4m_     89.0000     62.0000       
- 2.0   2     n_    c4m_  c_      112.0000     50.0000       
- 2.0   2     n_    c4m_  c3m_    112.0000     50.0000       
- 2.0   2     n_    c4m_  c4m_    112.0000     50.0000       
- 2.0   2     o_    c4m_  *5      109.5000     70.0000       
- 2.0   2     o'_   c4m_  *5      109.5000     70.0000       
- 2.0   2     o3e_  c4m_  *5      109.5000     70.0000       
- 2.0   2     o4e_  c4m_  *5      109.5000     70.0000       
- 2.0   2     o4e_  c4m_  o4e_     90.0000     70.0000       
- 2.0   2     o4e_  c4m_  s4e_     89.0000     70.0000       
- 2.0   2     s_    c4m_  *4      109.5000     62.0000       
- 2.0   2     s'_   c4m_  *4      109.5000     62.0000       
- 2.0   2     s3e_  c4m_  *4      109.5000     62.0000       
- 2.0   2     s4e_  c4m_  s4e_     91.0000     62.0000       
- 2.0   2     s4e_  c4m_  *4      109.5000     62.0000       
- 2.0   2     h_    c4m_  *2      109.5000     44.0000       
- 2.0   2     f_    c4m_  *3      107.8000     95.0000
- 2.0   2     f_    c4m_  h_      107.1000     62.0000
- 2.0   2     si_   c4m_  *1      112.3000     34.6000
- 2.0   2     *     c4m_  *       109.5000     60.0000       
- 2.0   2     c3m_  c_    *7      109.5000     46.0000       
- 2.0   2     c4m_  c_    *7      109.5000     46.0000       
- 2.0   2     n3m_  c_    *6      109.5000     50.0000       
- 2.0   2     n4m_  c_    *6      109.5000     50.0000       
- 2.0   2     n3m_  c_    c_      114.0000     50.0000       
- 2.0   2     n4m_  c_    c_      114.0000     50.0000       
- 2.0   2     n_    c_    c3m_    114.0000     50.0000       
- 2.0   2     n_    c_    c4m_    114.0000     50.0000       
- 2.0   2     s3m_  c_    *4      109.5000     62.0000       
- 2.0   2     s4m_  c_    *4      109.5000     62.0000       
- 2.0   2     c3m_  c'_   *9      120.0000     40.0000       
- 2.0   2     c4m_  c'_   *9      120.0000     40.0000       
- 2.0   2     n3m_  c'_   *8      120.0000     53.5000       
- 2.0   2     n4m_  c'_   *8      120.0000     53.5000       
- 2.0   2     s3e_  c'_   *5      120.0000     40.0000       
- 2.0   2     s4e_  c'_   *5      120.0000     40.0000       
- 2.0   2     n3m_  c'_   c_      114.0000     82.0000       
- 2.0   2     n4m_  c'_   c_      114.0000     82.0000       
- 2.0   2     o'_   c'_   n3m_    125.0000    145.0000       
- 2.0   2     o'_   c'_   n4m_    123.0000    145.0000       
- 2.0   2     c3m_  cp_   *7      120.0000     80.0000       
- 2.0   2     c4m_  cp_   *7      120.0000     80.0000       
- 2.0   2     n3m_  cp_   *6      120.0000    102.0000       
- 2.0   2     n4m_  cp_   *6      120.0000    102.0000       
- 2.0   2     s3e_  cp_   *4      120.0000     89.0000       
- 2.0   2     s4e_  cp_   *4      120.0000     89.0000       
- 2.0   2     c3m_  c=_   *7      120.0000     36.2000       
- 2.0   2     c4m_  c=_   *7      120.0000     36.2000       
- 2.0   2     n3m_  c=_   *6      120.0000     90.0000       
- 2.0   2     n4m_  c=_   *6      120.0000     90.0000       
- 2.0   2     s3e_  c=_   *4      120.0000     40.0000       
- 2.0   2     s4e_  c=_   *4      120.0000     40.0000       
- 2.0   2     c3m_  na_   *9      109.0000     80.0000       
- 2.0   2     c4m_  na_   *9      109.0000     80.0000       
- 2.0   2     n3m_  na_   *8      109.0000     80.0000       
- 2.0   2     n4m_  na_   *8      109.0000     80.0000       
- 2.0   2     s3e_  na_   *5      109.0000     80.0000       
- 2.0   2     s4e_  na_   *5      109.0000     80.0000       
- 2.0   2     c_    n3m_  *9      114.0000     80.0000       
- 2.0   2     c_    n3m_  c3m_    113.0000     80.0000       
- 2.0   2     c3m_  n3m_  c3m_     60.0000     80.0000       
- 2.0   2     n_    n3m_  *8      109.0000     80.0000       
- 2.0   2     n3m_  n3m_  *8      109.0000     80.0000       
- 2.0   2     n4m_  n3m_  *8      109.0000     80.0000       
- 2.0   2     o_    n3m_  *7      109.0000     80.0000       
- 2.0   2     o'_   n3m_  *6      114.0000     80.0000       
- 2.0   2     s_    n3m_  *5      109.0000     80.0000       
- 2.0   2     s3e_  n3m_  *5      109.0000     80.0000       
- 2.0   2     s4e_  n3m_  *5      109.0000     80.0000       
- 2.0   2     s'_   n3m_  *4      114.0000     80.0000       
- 2.0   2     h_    n3m_  *3      110.0000     41.6000       
- 2.0   2     h_    n3m_  c3m_    110.0000     41.6000       
- 2.0   2     f_    n3m_  *2      109.0000     80.0000
- 2.0   2     si_   n3m_  *1      109.0000     41.6000
- 2.0   2     *     n3m_  *       109.0000     80.0000       
- 2.0   2     c_    n4m_  *9      110.0000     80.0000       
- 2.0   2     c4m_  n4m_  c4m_     91.3800     80.0000       
- 2.0   2     n_    n4m_  *8      109.0000     80.0000       
- 2.0   2     n3m_  n4m_  *8      109.0000     80.0000       
- 2.0   2     n4m_  n4m_  *8      109.0000     80.0000       
- 2.0   2     o_    n4m_  *7      109.0000     80.0000       
- 2.0   2     o'_   n4m_  *6      114.0000     80.0000       
- 2.0   2     s_    n4m_  *5      109.0000     80.0000       
- 2.0   2     s3e_  n4m_  *5      109.0000     80.0000       
- 2.0   2     s4e_  n4m_  *5      109.0000     80.0000       
- 2.0   2     s'_   n4m_  *4      114.0000     80.0000       
- 2.0   2     h_    n4m_  *3      110.0000     41.6000       
- 2.0   2     h_    n4m_  c4m_    110.0000     41.6000       
- 2.0   2     f_    n4m_  *2      109.0000     80.0000
- 2.0   2     si_   n4m_  *1      109.0000     41.6000
- 2.0   2     *     n4m_  *       109.0000     80.0000       
- 2.0   2     c3m_  n_    *9      120.0000     50.0000       
- 2.0   2     c4m_  n_    *9      120.0000     50.0000       
- 2.0   2     s3e_  n_    *5      120.0000     50.0000       
- 2.0   2     s4e_  n_    *5      120.0000     50.0000       
- 2.0   2     c3m_  np_   *7      120.0000     75.0000       
- 2.0   2     c4m_  np_   *7      120.0000     75.0000       
- 2.0   2     s3e_  np_   *4      120.0000     75.0000       
- 2.0   2     s4e_  np_   *4      120.0000     75.0000       
- 2.0   2     c3m_  o_    *7      109.5000     60.0000       
- 2.0   2     c4m_  o_    *7      109.5000     60.0000       
- 2.0   2     c3m_  o3e_  c3m_     58.9580     60.0000       
- 2.0   2     c4m_  o4e_  c4m_     91.7370     60.0000       
- 2.0   2     n3m_  o_    *6      120.0000     72.0000       
- 2.0   2     n4m_  o_    *6      120.0010     72.0000       
- 2.0   2     s3e_  o_    *4      109.5000     60.0000       
- 2.0   2     s4e_  o_    *4      109.5000     60.0000       
- 2.0   2     *     op_   *       108.0000     75.0000       
- 2.0   2     si_   op_   *1      106.0000     27.5000       
- 2.0   2     c3m_  s_    *7       99.0000     58.0000       
- 2.0   2     c4m_  s_    *7       99.0000     58.0000       
- 2.0   2     n3m_  s_    *6      113.1000     42.3000       
- 2.0   2     n4m_  s_    *6      113.1000     42.3000       
- 2.0   2     s3e_  s_    *4      103.5000     75.0000       
- 2.0   2     s4e_  s_    *4      103.5000     75.0000       
- 2.0   2     c3m_  s3e_  c3m_     44.5000     58.0000       
- 2.0   2     c3m_  s3e_  *7       99.0000     58.0000       
- 2.0   2     c4m_  s3e_  *7       99.0000     58.0000       
- 2.0   2     c_    s3e_  *7       99.0000     58.0000       
- 2.0   2     n_    s3e_  *6      113.1000     42.3000       
- 2.0   2     n3m_  s3e_  *6      113.1000     42.3000       
- 2.0   2     n4m_  s3e_  *6      113.1000     42.3000       
- 2.0   2     o_    s3e_  *5      113.1000     42.3000       
- 2.0   2     o'_   s3e_  *5      113.1000     42.3000       
- 2.0   2     s3e_  s3e_  *4      103.5000     75.0000       
- 2.0   2     s4e_  s3e_  *4      103.5000     75.0000       
- 2.0   2     s'_   s3e_  *4      109.5000     75.0000       
- 2.0   2     s_    s3e_  *4      109.5000     75.0000       
- 2.0   2     h_    s3e_  *2      112.0000     31.8000       
- 2.0   2     f_    s3e_  *3      109.5000     75.0000
- 2.0   2     si_   s3e_  *1      109.5000     48.0000       
- 2.0   2     *     s3e_  *       109.5000     75.0000       
- 2.0   2     c4m_  s4e_  c4m_     85.9200     58.0000       
- 2.0   2     c3m_  s4e_  *7       99.0000     58.0000       
- 2.0   2     c4m_  s4e_  *7       99.0000     58.0000       
- 2.0   2     c_    s4e_  *7       99.0000     58.0000       
- 2.0   2     n_    s4e_  *6      113.1000     42.3000       
- 2.0   2     n3m_  s4e_  *6      113.1000     42.3000       
- 2.0   2     n4m_  s4e_  *6      113.1000     42.3000       
- 2.0   2     o_    s4e_  *5      113.1000     42.3000       
- 2.0   2     o'_   s4e_  *5      113.1000     42.3000       
- 2.0   2     s3e_  s4e_  *4      103.5000     75.0000       
- 2.0   2     s4e_  s4e_  *4      103.5000     75.0000       
- 2.0   2     s'_   s4e_  *4      109.5000     75.0000       
- 2.0   2     s_    s4e_  *4      109.5000     75.0000       
- 2.0   2     h_    s4e_  *2      112.0000     31.8000       
- 2.0   2     f_    s4e_  *3      109.5000     75.0000
- 2.0   2     si_   s4e_  *1      109.5000     48.0000       
- 2.0   2     *     s4e_  *       109.5000     75.0000       
- 2.0   2     c3m_  sp_   *7       92.5670    126.5060       
- 2.0   2     c4m_  sp_   *7       92.5670    126.5060       
- 2.0   2     c3m_  p_    *9      109.5000     45.0000       
- 2.0   2     c4m_  p_    *9      109.5000     45.0000       
- 2.0   2     c3m_  si_   *7      113.5000     44.4000       
- 2.0   2     c4m_  si_   *7      113.5000     44.4000       
- 2.0   2     c_    c_    *7      109.5000     46.0000       
- 2.0   2     n_    c_    *6      109.5000     50.0000       
- 2.0   2     n_    c_    c_      114.0000     50.0000       
- 2.0   2     o_    c_    *5      109.5000     70.0000       
- 2.0   2     s_    c_    *4      109.5000     62.0000       
- 2.0   2     s'_   c_    *4      109.5000     62.0000       
- 2.0   2     c_    c_    o_      110.5000     46.0000       
- 2.0   2     c_    c_    s_      115.0000     46.0000       
- 2.0   2     h_    c_    *2      109.5000     44.0000       
- 2.0   2     f_    c_    *3      107.8000     95.0000       
- 2.0   2     f_    c_    h_      107.1000     62.0000       
- 2.0   2     si_   c_    *1      112.3000     34.6000       
- 2.0   2     *     c_    *       109.5000     60.0000       
- 2.0   2     c_    c'_   c_      115.0000     40.0000       
- 2.0   2     c_    c'_   *9      120.0000     40.0000       
- 2.0   2     n_    c'_   *8      120.0000     53.5000       
- 2.0   2     o_    c'_   *7      110.0000    122.0000       
- 2.0   2     o'_   c'_   *6      120.0000     68.0000       
- 2.0   2     s_    c'_   *5      120.0000     40.0000       
- 2.0   2     s'_   c'_   *4      123.0000     80.0000       
- 2.0   2     h_    c'_   *2      110.0000     55.0000       
- 2.0   2     n_    c'_   n_      120.0000    102.0000       
- 2.0   2     n_    c'_   c_      114.0000     82.0000       
- 2.0   2     o'_   c'_   o_      123.0000    145.0000       
- 2.0   2     o'_   c'_   h_      120.0000     55.0000       
- 2.0   2     o'_   c'_   n_      123.0000    145.0000       
- 2.0   2     h_    c'_   h_      117.0200     26.3900       
- 2.0   2     f_    c'_   *3      120.0000     99.0000       
- 2.0   2     si_   c'_   *1      120.0000     34.6000       
- 2.0   2     *     c'_   *       120.0000     65.0000       
- 2.0   2     c_    cp_   *7      120.0000     80.0000       
- 2.0   2     n_    cp_   *6      120.0000    102.0000       
- 2.0   2     o_    cp_   *5      120.0000     60.0000       
- 2.0   2     o'_   cp_   *5      120.0000     60.0000       
- 2.0   2     s_    cp_   *4      120.0000     89.0000       
- 2.0   2     s_    cp_   c_      114.0000     89.0000       
- 2.0   2     s'_   cp_   *4      120.0000     60.0000       
- 2.0   2     h_    cp_   *2      120.0000     37.0000       
- 2.0   2     f_    cp_   *3      120.0000     99.0000       
- 2.0   2     si_   cp_   *1      120.0000     34.6000       
- 2.0   2     *     cp_   *       120.0000     65.0000       
- 2.0   2     c_    c=_   *7      120.0000     36.2000       
- 2.0   2     n_    c=_   *6      120.0000     90.0000       
- 2.0   2     o_    c=_   *5      120.0000     68.0000       
- 2.0   2     o'_   c=_   *5      120.0000     68.0000       
- 2.0   2     s'_   c=_   *4      120.0000     40.0000       
- 2.0   2     s_    c=_   *4      120.0000     40.0000       
- 2.0   2     h_    c=_   *2      120.0000     37.5000       
- 2.0   2     f_    c=_   *3      120.0000     96.0000       
- 2.0   2     si_   c=_   *1      120.0000     34.6000       
- 2.0   2     *     c=_   *       120.0000     60.0000       
- 2.0   2     *     ct_   *       180.0000    200.0000       
- 2.0   6     *     ct2_  *       180.0000    200.0000       
- 2.0   2     c_    na_   *9      109.0000     80.0000       
- 2.0   2     n_    na_   *8      109.0000     80.0000       
- 2.0   2     o_    na_   *7      109.0000     80.0000       
- 2.0   2     o'_   na_   *6      114.0000     80.0000       
- 2.0   2     s_    na_   *5      109.0000     80.0000       
- 2.0   2     s'_   na_   *4      114.0000     80.0000       
- 2.0   2     f_    na_   *2      109.0000     80.0000       
- 2.0   2     h_    na_   *3      110.0000     41.6000       
- 2.0   2     si_   na_   *1      109.0000     41.6000       
- 2.0   2     *     na_   *       109.0000     80.0000       
- 2.0   2     c_    n_    *9      120.0000     50.0000       
- 2.0   2     n_    n_    *8      120.0000     50.0000       
- 2.0   2     o_    n_    *7      120.0000     50.0000       
- 2.0   2     o'_   n_    *6      120.0000     80.0000       
- 2.0   2     s_    n_    *5      120.0000     50.0000       
- 2.0   2     s'_   n_    *4      120.0000     70.0000       
- 2.0   2     f_    n_    *2      120.0000     50.0000       
- 2.0   2     h_    n_    *3      122.0000     35.0000       
- 2.0   2     si_   n_    *1      120.0000     35.0000       
- 2.0   2     *     n_    *       120.0000     50.0000       
- 2.0   2     c_    np_   *7      120.0000     75.0000       
- 2.0   2     n_    np_   *6      120.0000     75.0000       
- 2.0   2     o_    np_   *5      120.0000     75.0000       
- 2.0   2     o'_   np_   *5      120.0000     75.0000       
- 2.0   2     s_    np_   *4      120.0000     75.0000       
- 2.0   2     s'_   np_   *4      120.0000     75.0000       
- 2.0   2     f_    np_   *2      120.0000     75.0000       
- 2.0   2     h_    np_   *3      120.0000     27.5000       
- 2.0   2     si_   np_   *1      120.0000     27.5000       
- 2.0   2     *     np_   *       120.0000     75.0000       
- 2.0   2     *     nt_   *       180.0        50.0          
- 2.0   2     c_    o_    *7      109.5000     60.0000       
- 2.0   2     n_    o_    *6      120.0000     72.0000       
- 2.0   2     o_    o_    *5      109.5000     60.0000       
- 2.0   2     o'_   o_    *5      109.5000     60.0000       
- 2.0   2     s_    o_    *4      109.5000     60.0000       
- 2.0   2     s'_   o_    *4      109.5000     60.0000       
- 2.0   2     h_    o_    *2      109.0000     58.5000       
- 2.0   2     h_    o*_   h_      104.5000     50.0000       
- 2.0   2     f_    o_    *3      109.5000     60.0000       
- 2.0   2     si_   o_    *1      124.1000     56.4000       
- 2.0   2     si_   o_    si      149.8000     31.1000       
- 2.0   2     *     o_    *       109.5000     60.0000       
- 2.0   2     c_    s_    *7      102.0000     58.0000       
- 2.0   2     n_    s_    *6      113.1000     42.3000       
- 2.0   2     o_    s_    *5      113.1000     42.3000       
- 2.0   2     o'_   s_    *5      113.1000     42.3000       
- 2.0   2     s_    s_    *4      103.5000     75.0000       
- 2.0   2     s'_   s_    *4      109.5000     75.0000       
- 2.0   2     h_    s_    *2      112.0000     31.8000       
- 2.0   2     f_    s_    *3      109.5000     75.0000       
- 2.0   2     si_   s_    *1      109.5000     48.0000       
- 2.0   2     *     s_    *       109.5000     50.0000       
- 2.0   2     c_    sp_   *7       92.5670    126.5060       
- 2.0   2     n_    sp_   *6       92.5670    126.5060       
- 2.0   2     o_    sp_   *5       92.5670    126.5060       
- 2.0   2     o'_   sp_   *5       92.5670    126.5060       
- 2.0   2     s_    sp_   *4       92.5670    126.5060       
- 2.0   2     s'_   sp_   *4       92.5670    126.5060       
- 2.0   2     h_    sp_   *2       96.0000     48.0000       
- 2.0   2     f_    sp_   *3       92.5670    126.5060       
- 2.0   2     si_   sp_   *1       96.0000     48.0000       
- 2.0   2     *     sp_   *        92.5670    120.0000       
- 2.0   2     c_    p_    *9      109.5000     45.0000       
- 2.0   2     n_    p_    *8      109.5000     45.0000       
- 2.0   2     o_    p_    *7      109.5000     45.0000       
- 2.0   2     o'_   p_    *6      120.0000    110.0000       
- 2.0   2     s_    p_    *5      109.5000     45.0000       
- 2.0   2     s'_   p_    *4      120.0000    100.0000       
- 2.0   2     h_    p_    *2      109.5000     45.0000       
- 2.0   2     f_    p_    *3      109.5000     45.0000       
- 2.0   2     si_   p_    *1      109.5000     30.0000       
- 2.0   2     *     p_    *       109.5000     45.0000       
- 2.0   2     c_    si_   *7      113.5000     44.4000       
- 2.0   2     n_    si_   *6      113.5000     44.4000       
- 2.0   2     o_    si_   *5      113.1000     42.3000       
- 2.0   2     s_    si_   *4      113.1000     42.3000       
- 2.0   2     h_    si_   *2      112.0000     31.8000       
- 2.0   2     f_    si_   *3      117.3000     44.1000       
- 2.0   2     si_   si_   *1      113.4000     33.3000       
- 2.0   2     *     si_   *       113.5000     44.4000       
-                                                            
-
-
-#torsion_1      cff91_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver  Ref     I     J      K      L           Kphi        n           Phi0
-!---- ---    ----  ----   ----   ----      -------      ------     -------
- 2.0   2     *     c_     n3n_   *          0.0500        3         0.
- 2.0   2     *     c'_    n3n_   *          0.7000        2       180.
- 2.0   2     *     cp_    n3n_   *          0.5000        2       180.
- 2.0   2     *     c=_    n3n_   *          0.5000        2       180.
- 2.0   3     *     c=_1   n3n_   *          0.7000        2       180.
- 2.0   3     *     c=_2   n3n_   *          0.7000        2       180.
- 2.0   3     *     c=_3   n3n_   *          0.7000        2       180.
- 2.0   2     *     ct_    n3n_   *          0.0000        0         0.
- 2.0   2     *     na_    n3n_   *          0.0000        0         0.
- 2.0   2     *     n_     n3n_   *          0.0500        2       180.
- 2.0   2     *     n3n_   n3n_   *          0.0500        2       180.
- 2.0   2     *     np_    n3n_   *          0.0500        2       180.
- 2.0   2     *     n=_    n3n_   *          0.0500        2       180.
- 2.0   3     *     n=_1   n3n_   *          0.0500        2       180.
- 2.0   3     *     n=_2   n3n_   *          0.0500        2       180.
- 2.0   3     *     n=_3   n3n_   *          0.0500        2       180.
- 2.0   2     *     o_     n3n_   *          0.3000        3         0.
- 2.0   2     *     s_     n3n_   *          0.3000        2         0.
- 2.0   2     *     si_    n3n_   *          0.0500        3         0.
- 2.0   2     *     c_     c_     *          0.1580        3         0.
- 2.0   2     *     c_     c'_    *          0.0000        0         0.
- 2.0   2     *     c_     cp_    *          0.0000        0         0.
- 2.0   2     *     c_     c=_    *          0.2110        3         0.
- 2.0   3     *     c_     c=_1   *          0.2110        3         0.
- 2.0   3     *     c_     c=_2   *          0.2110        3         0.
- 2.0   3     *     c_     c=_3   *          0.2110        3         0.
- 2.0   2     *     c_     ct_    *          0.0000        0         0.
- 2.0   2     *     c_     na_    *          0.0500        3         0.
- 2.0   2     *     c_     n_     *          0.0000        0         0.
- 2.0   2     *     c_     np_    *          0.0000        0         0.
- 2.0   2     *     c_     n=_    *          0.0000        0         0.
- 2.0   3     *     c_     n=_1   *          0.0000        0         0.
- 2.0   3     *     c_     n=_2   *          0.0000        0         0.
- 2.0   3     *     c_     n=_3   *          0.0000        0         0.
- 2.0   2     *     c_     o_     *          0.1300        3         0.
- 2.0   2     *     c_     s_     *          0.1367        3         0.
- 2.0   2     *     c_     p_     *          0.0000        0         0.
- 2.0   2     *     c_     si_    *          0.1111        3         0.
- 2.0   2     *     c'_    c'_    *          0.4500        2       180.
- 2.0   2     *     c'_    cp_    *          2.5000        2       180.
- 2.0   2     *     c'_    c=_    *          0.4500        2       180.
- 2.0   3     *     c'_    c=_1   *          0.4500        2       180.
- 2.0   3     *     c'_    c=_2   *          0.4500        2       180.
- 2.0   3     *     c'_    c=_3   *          0.4500        2       180.
- 2.0   2     *     c'_    ct_    *          0.0000        0         0.
- 2.0   2     *     c'_    n_     *          3.2000        2       180.
- 2.0   2     *     c'_    n_     h_         1.2000        2       180.
- 2.0   2     *     c'_    n=_    *          0.9000        2       180.
- 2.0   3     *     c'_    n=_1   *          0.9000        2       180.
- 2.0   3     *     c'_    n=_2   *          0.9000        2       180.
- 2.0   3     *     c'_    n=_3   *          0.9000        2       180.
- 2.0   2     *     c'_    np_    *          5.0000        2       180.
- 2.0   2     *     c'_    np_    h          1.0000        2       180.
- 2.0   2     *     c'_    o_     *          2.2500        2       180.
- 2.0   2     *     c'_    op_    *          2.2500        2       180.
- 2.0   2     *     c'_    s_     *          1.5000        2       180.
- 2.0   2     *     c'_    sp_    *          1.5000        2       180.
- 2.0   2     *     c'_    si_    *          0.0000        0         0.
- 2.0   2     *     cp_    cp_    *          3.0000        2       180.
- 2.0   2     *     cp_    c=_    *          0.5000        2       180.
- 2.0   3     *     cp_    c=_1   *          0.5000        2       180.
- 2.0   3     *     cp_    c=_2   *          0.5000        2       180.
- 2.0   3     *     cp_    c=_3   *          0.5000        2       180.
- 2.0   2     *     cp_    ct_    *          0.0000        0         0.
- 2.0   2     *     cp_    na_    *          2.2500        2       180.
- 2.0   2     *     cp_    n_     *          2.2500        2       180.
- 2.0   2     *     cp_    np_    *          2.0000        2       180.
- 2.0   2     *     cp_    np_    h_         1.0000        2       180.
- 2.0   2     *     cp_    n=_    *          1.2500        2       180.
- 2.0   3     *     cp_    n=_1   *          1.2500        2       180.
- 2.0   3     *     cp_    n=_2   *          1.2500        2       180.
- 2.0   3     *     cp_    n=_3   *          1.2500        2       180.
- 2.0   2     *     cp_    o_     *          1.8000        2       180.
- 2.0   2     *     cp_    o_     h_         0.7500        2       180.
- 2.0   2     *     cp_    op_    *          6.0000        2       180.
- 2.0   2     *     cp_    s_     *          1.5000        2       180.
- 2.0   2     *     cp_    sp_    *          6.0000        2       180.
- 2.0   2     *     cp_    si_    *          0.1667        3         0.
- 2.0   2     *     cp_    p_     *          0.2500        3         0.
- 2.0   2     *     c=_    c=_    *          4.0750        2       180.
- 2.0   3     *     c=_3   c=_3   *          4.0750        2       180.
- 2.0   3     *     c=_1   c=_3   *          4.0750        2       180.
- 2.0   3     *     c=_2   c=_2   *          3.0000        2       180.
- 2.0   3     *     c=_1   c=_1   *          0.6250        2       180.
- 2.0   3     *     c=_1   c=_2   *          0.6250        2       180.
- 2.0   3     *     c=_2   c=_3   *          0.6250        2       180.
- 2.0   2     *     c=_    ct_    *          0.0000        0         0.
- 2.0   2     *     c=_    na_    *          0.0000        0         0.
- 2.0   2     *     c=_    n_     *          1.2500        2       180.
- 2.0   2     *     c=_    np_    *          1.5000        2       180.
- 2.0   2     *     c=_    np_    h_         0.7500        2       180.
- 2.0   3     *     c=_1   ct_    *          0.0000        0         0.
- 2.0   3     *     c=_1   na_    *          0.0000        0         0.
- 2.0   3     *     c=_1   n_     *          1.2500        2       180.
- 2.0   3     *     c=_1   np_    *          1.5000        2       180.
- 2.0   3     *     c=_1   np_    h_         0.7500        2       180.
- 2.0   3     *     c=_2   ct_    *          0.0000        0         0.
- 2.0   3     *     c=_2   na_    *          0.0000        0         0.
- 2.0   3     *     c=_2   n_     *          1.2500        2       180.
- 2.0   3     *     c=_2   np_    *          1.5000        2       180.
- 2.0   3     *     c=_2   np_    h_         0.7500        2       180.
- 2.0   3     *     c=_3   ct_    *          0.0000        0         0.
- 2.0   3     *     c=_3   na_    *          0.0000        0         0.
- 2.0   3     *     c=_3   n_     *          1.2500        2       180.
- 2.0   3     *     c=_3   np_    *          1.5000        2       180.
- 2.0   3     *     c=_3   np_    h_         0.7500        2       180.
- 2.0   2     *     c=_    n=_    *          8.1500        2       180.
- 2.0   3     *     c=_3   n=_3   *          8.1500        2       180.
- 2.0   3     *     c=_1   n=_3   *          8.1500        2       180.
- 2.0   3     *     c=_3   n=_1   *          8.1500        2       180.
- 2.0   3     *     c=_2   n=_2   *          2.5000        2       180.
- 2.0   3     *     c=_1   n=_1   *          0.6250        2       180.
- 2.0   3     *     c=_1   n=_2   *          0.6250        2       180.
- 2.0   3     *     c=_2   n=_1   *          0.6250        2       180.
- 2.0   3     *     c=_2   n=_3   *          0.6250        2       180.
- 2.0   3     *     c=_3   n=_2   *          0.6250        2       180.
- 2.0   2     *     c=_    o_     *          0.9000        2       180.
- 2.0   2     *     c=_    op_    *          4.0000        2       180.
- 2.0   2     *     c=_    s_     *          1.5000        2       180.
- 2.0   2     *     c=_    sp_    *          6.0000        2       180.
- 2.0   2     *     c=_    si_    *          0.2110        3         0.
- 2.0   2     *     c=_    p_     *          1.2500        2       180.
- 2.0   3     *     c=_1   o_     *          0.9000        2       180.
- 2.0   3     *     c=_1   op_    *          4.0000        2       180.
- 2.0   3     *     c=_1   s_     *          1.5000        2       180.
- 2.0   3     *     c=_1   sp_    *          6.0000        2       180.
- 2.0   3     *     c=_1   si_    *          0.2110        3         0.
- 2.0   3     *     c=_1   p_     *          1.2500        2       180.
- 2.0   3     *     c=_2   o_     *          0.9000        2       180.
- 2.0   3     *     c=_2   op_    *          4.0000        2       180.
- 2.0   3     *     c=_2   s_     *          1.5000        2       180.
- 2.0   3     *     c=_2   sp_    *          6.0000        2       180.
- 2.0   3     *     c=_2   si_    *          0.2110        3         0.
- 2.0   3     *     c=_2   p_     *          1.2500        2       180.
- 2.0   3     *     c=_3   o_     *          0.9000        2       180.
- 2.0   3     *     c=_3   op_    *          4.0000        2       180.
- 2.0   3     *     c=_3   s_     *          1.5000        2       180.
- 2.0   3     *     c=_3   sp_    *          6.0000        2       180.
- 2.0   3     *     c=_3   si_    *          0.2110        3         0.
- 2.0   3     *     c=_3   p_     *          1.2500        2       180.
- 2.0   2     *     c+_    n_     *          3.4000        2       180.
- 2.0   2     *     ct_    ct_    *          0.0000        0         0.
- 2.0   2     *     ct_    na_    *          0.0000        0         0.
- 2.0   2     *     ct_    n_     *          0.0000        0         0.
- 2.0   2     *     ct_    np_    *          0.0000        0         0.
- 2.0   2     *     ct_    o_     *          0.0000        0         0.
- 2.0   2     *     ct_    s_     *          0.0000        0         0.
- 2.0   2     *     ct_    si_    *          0.0000        0         0.
- 2.0   2     *     na_    na_    *          0.2500        3         0.
- 2.0   2     *     na_    n_     *          0.0000        0         0.
- 2.0   2     *     na_    np_    *          0.0000        0         0.
- 2.0   2     *     na_    n=_    *          0.0000        0         0.
- 2.0   3     *     na_    n=_1   *          0.0000        0         0.
- 2.0   3     *     na_    n=_2   *          0.0000        0         0.
- 2.0   3     *     na_    n=_3   *          0.0000        0         0.
- 2.0   2     *     na_    o_     *          0.0975        3         0.
- 2.0   2     *     na_    s_     *          0.0975        3         0.
- 2.0   2     *     na_    si_    *          0.0667        3         0.
- 2.0   2     *     n_     n_     *          0.3750        2       180.
- 2.0   2     *     n_     np_    *          0.7500        2       180.
- 2.0   2     *     n_     np_    h_         0.3750        2       180.
- 2.0   2     *     n_     n=_    *          0.7500        2       180.
- 2.0   3     *     n_     n=_1   *          0.7500        2       180.
- 2.0   3     *     n_     n=_2   *          0.7500        2       180.
- 2.0   3     *     n_     n=_3   *          0.7500        2       180.
- 2.0   2     *     n_     o_     *          0.5000        2       180.
- 2.0   2     *     n_     s_     *          0.5000        2       180.
- 2.0   2     *     n_     si_    *          0.0000        0         0.
- 2.0   2     *     np_    n=_    *          1.5000        2       180.
- 2.0   3     *     np_    n=_1   *          1.5000        2       180.
- 2.0   3     *     np_    n=_2   *          1.5000        2       180.
- 2.0   3     *     np_    n=_3   *          1.5000        2       180.
- 2.0   2     *     np_    np_    *         11.0000        2       180.
- 2.0   2     *     np_    o_     *          1.0000        2       180.
- 2.0   2     *     np_    op_    *         11.0000        2       180.
- 2.0   2     *     np_    s_     *          1.0000        2       180.
- 2.0   2     *     np_    sp_    *         10.0000        2       180.
- 2.0   2     *     np_    si_    *          0.2500        2       180.
- 2.0   2     h_    np_    n=_    *          0.7500        2       180.
- 2.0   3     h_    np_    n=_1   *          0.7500        2       180.
- 2.0   3     h_    np_    n=_2   *          0.7500        2       180.
- 2.0   3     h_    np_    n=_3   *          0.7500        2       180.
- 2.0   2     h_    np_    np_    *          5.5000        2       180.
- 2.0   2     h_    np_    o_     *          0.5000        2       180.
- 2.0   2     h_    np_    op_    *         5.50000        2       180.
- 2.0   2     h_    np_    s_     *          0.5000        2       180.
- 2.0   2     h_    np_    sp_    *          5.5000        2       180.
- 2.0   2     h_    np_    si_    *          0.1250        2       180.
- 2.0   2     *     n=_    n=_    *         15.0000        2       180.
- 2.0   3     *     n=_3   n=_3   *         15.0000        2       180.
- 2.0   3     *     n=_1   n=_3   *         15.0000        2       180.
- 2.0   3     *     n=_2   n=_2   *          7.5000        2       180.
- 2.0   3     *     n=_1   n=_1   *          1.5000        2       180.
- 2.0   3     *     n=_1   n=_2   *          1.5000        2       180.
- 2.0   3     *     n=_2   n=_3   *          1.5000        2       180.
- 2.0   2     *     n=_    o_     *          0.7000        2       180.
- 2.0   2     *     n=_    s_     *          0.7000        2       180.
- 2.0   2     *     n=_    si_    *          0.2333        2       180.
- 2.0   3     *     n=_1   o_     *          0.7000        2       180.
- 2.0   3     *     n=_1   s_     *          0.7000        2       180.
- 2.0   3     *     n=_1   si_    *          0.2333        2       180.
- 2.0   3     *     n=_2   o_     *          0.7000        2       180.
- 2.0   3     *     n=_2   s_     *          0.7000        2       180.
- 2.0   3     *     n=_2   si_    *          0.2333        2       180.
- 2.0   3     *     n=_3   o_     *          0.7000        2       180.
- 2.0   3     *     n=_3   s_     *          0.7000        2       180.
- 2.0   3     *     n=_3   si_    *          0.2333        2       180.
- 2.0   8     *     o_     o_     *          5.0000        2         0.
- 2.0   8     *     o_     s_     *          5.0000        2         0.
- 2.0   2     *     o_     si_    *          0.3333        3         0.
- 2.0   2     *     o_     p_     *          0.3750        3         0.
- 2.0   2     *     s_     s_     *          5.5000        2         0.
- 2.0   2     *     s_     si_    *          0.2333        3         0.
- 2.0   2     *     s_     p_     *          0.3750        3         0.
- 2.0   2     *     si_    si_    *          0.1667        3         0.
- 2.0   2     *     si_    p_     *          0.0000        3         0.
-                                                                      
-                                                                      
-                                                                      
-
-
-
-
-#wilson_out_of_plane	cff91_auto
-
-> E = K * (Chi - Chi0)^2
-
-!Ver  Ref     I     J     K     L           K      Chi0
-!---- ---    ----  ----  ----  ----      -------   ----
- 2.0   1     *     c'_   *     *         36.0000    0.0
- 2.0   1     *     cp_   *     *         10.0000    0.0
- 2.0   1     *     c=_   *     *          2.0568    0.0
- 2.0   1     *     c+_   *     *         54.4060    0.0
- 2.0   1     *     na_   *     *          0.0000    0.0
- 2.0   1     *     n_    *     *          0.1000    0.0
- 2.0   1     *     np_   *     *          5.5000    0.0
- 2.0   1     *     n=_   *     *          0.5000    0.0
- 2.0   1     *     nr_   *     *          1.0035    0.0
- 2.0   1     *     o_    *     *          0.0000    0.0
- 2.0   1     *     s_    *     *          0.0000    0.0
- 2.0   1     *     p_    *     *          0.0000    0.0
-
- 
-
-
-#nonbond(9-6)	cff91      
-
-> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
-> where    r(ij)* = [(r(i)**6 + r(j)**6))/2]**(1/6)
->
->        eps(ij) = 2 sqrt(eps(i) * eps(j)) * 
->                   r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
-
-@combination sixth-power
-@type r-eps
-
-!Ver  Ref     I          r          eps 
-!---- ---    ----    ---------   ---------
- 2.0   1     c          4.0100      0.0540
- 2.0   4     c*         3.3080      0.1200
- 2.0   1     c'         3.3080      0.1200
- 2.0   1     cp         4.0100      0.0640
- 2.0   1     c=         4.0100      0.0640
- 2.0   3     c=1        4.0100      0.0640
- 2.0   3     c=2        4.0100      0.0640
- 2.0   1     c-         3.9080      0.1200
- 2.0   1     c+         3.3080      0.1200
- 2.0   1     cr         3.3080      0.1200
- 2.0   1     na         4.0700      0.0650
- 2.0   1     n          4.0700      0.1060
- 2.0   1     nr         4.0700      0.1060
- 2.0   1     np         3.5700      0.0410
- 2.0   1     nh         4.0700      0.1340
- 2.0   1     nn         4.0700      0.0650
- 2.0   1     n=         4.1210      0.0620
- 2.0   3     n=1        4.1210      0.0620
- 2.0   3     n=2        4.1210      0.0620
- 2.0   1     n+         3.2620      0.0650
- 2.0   1     o          3.5350      0.2400
- 2.0   1     o*         3.6080      0.2740
- 2.0   1     o'         3.5350      0.2670
- 2.0   1     op         3.5350      0.1090
- 2.0   1     o-         3.5960      0.1670
- 2.0   1     s          4.0270      0.0710
- 2.0   1     sp         4.0270      0.0710
- 2.0   1     h          2.9950      0.0200
- 2.0   1     h*         1.0980      0.0130
- 2.0   1     h+         1.0980      0.0130
- 2.0   2     p          4.2950      0.2150
- 2.0   2     f          3.2850      0.3050   
- 2.0   2     cl         3.9150      0.3050   
- 2.0   2     Cl         4.0000      0.4000   
- 2.0   2     br         4.2150      0.3050   
- 2.0   2     Br         4.3000      0.3600   
- 2.0   2     i          4.8000      0.4000   
- 2.0   2     si         4.4350      0.0950   
- 2.0   2     Na         3.1440      0.5000   
- 2.0   2     ca+        3.4720      0.0500   
-
-#bond_increments     cff91      
-
-!Ver  Ref     I     J       DeltaIJ     DeltaJI
-!---- ---    ----  ----     -------     -------
- 1.0   1     c     c         0.0000      0.0000
- 1.0   4     c*    c         0.0000      0.0000
- 1.0   1     c'    c         0.0000      0.0000
- 1.0   1     cp    c         0.0000      0.0000
- 1.0   1     c=    c         0.0000      0.0000
- 2.0   3     c=1   c         0.0000      0.0000
- 2.0   3     c=2   c         0.0000      0.0000
- 1.0   1     cr    c         0.0000      0.0000
- 1.0   1     c-    c         0.2300     -0.2300
- 1.0   1     ct    c        -0.0400      0.0400
- 2.0   6     ct2   c        -0.0400      0.0400
- 1.0   1     na    c        -0.0827      0.0827
- 1.0   1     n     c        -0.2108      0.2108
- 1.0   2     nn    c        -0.2108      0.2108
- 1.0   1     nr    c        -0.4802      0.4802
- 1.0   2     np    c        -0.1100      0.1100
- 1.0   2     nh    c        -0.0610      0.0610
- 1.0   1     n=    c        -0.3000      0.3000
- 2.0   3     n=1   c        -0.3000      0.3000
- 2.0   3     n=2   c        -0.3000      0.3000
- 1.0   1     n+    c        -0.1571      0.4071   
- 1.0   2     nt    c        -0.3640      0.3640   
- 1.0   1     o     c        -0.1133      0.1133
- 2.0   2     op    c        -0.3957      0.3957
- 1.0   1     s     c        -0.0650      0.0650
- 2.0   2     s'    c        -0.1180      0.1180
- 2.0   2     sp    c        -0.1180      0.1180
- 1.0   1     h     c         0.0530     -0.0530
- 2.0   2     p     c        -0.0110      0.0110
- 2.0   2     f     c        -0.2750      0.2750
- 2.0   2     cl    c        -0.2260      0.2260
- 2.0   2     br    c        -0.1920      0.1920
- 2.0   2     i     c        -0.1120      0.1120
- 2.0   2     si    c         0.1767     -0.1767
- 2.0   2     c'    c'        0.0000      0.0000
- 2.0   4     c*    c'        0.0000      0.0000
- 2.0   4     c*    c*        0.0000      0.0000
- 2.0   2     cp    c'        0.0000      0.0000
- 2.0   2     c=    c'        0.0000      0.0000
- 2.0   3     c=1   c'        0.0000      0.0000
- 2.0   3     c=2   c'        0.0000      0.0000 
- 2.0   2     c-    c'        0.1368     -0.1368 
- 2.0   2     ct    c'        0.0927     -0.0927 
- 2.0   6     ct2   c'        0.0927     -0.0927 
- 1.0   1     n     c'        0.0000      0.0000
- 2.0   2     nn    c'       -0.0362      0.0362
- 2.0   2     np    c'       -0.0362      0.0362
- 2.0   2     nh    c'        0.1422     -0.1422
- 2.0   2     n=    c'       -0.0362      0.0362
- 2.0   3     n=1   c'       -0.0362      0.0362
- 2.0   3     n=2   c'       -0.0362      0.0362
- 2.0   2     n+    c'        0.1169      0.1331
- 2.0   2     nt    c'       -0.1641      0.1641
- 2.0   4     cp    c*        0.0000      0.0000
- 2.0   4     c=    c*        0.0000      0.0000
- 2.0   4     c=1   c*        0.0000      0.0000
- 2.0   4     c=2   c*        0.0000      0.0000
- 2.0   4     c-    c*        0.1368     -0.1368 
- 2.0   4     ct    c*        0.0927     -0.0927 
- 2.0   6     ct2   c*        0.0927     -0.0927 
- 1.0   4     n     c*        0.0000      0.0000
- 2.0   4     nn    c*       -0.0362      0.0362
- 2.0   4     np    c*       -0.0362      0.0362
- 2.0   4     nh    c*        0.1422     -0.1422
- 2.0   4     n=    c*       -0.0362      0.0362
- 2.0   4     n=1   c*       -0.0362      0.0362
- 2.0   4     n=2   c*       -0.0362      0.0362
- 2.0   4     n+    c*        0.1169      0.1331
- 2.0   4     nt    c*       -0.1641      0.1641
- 1.0   1     o     c'       -0.0030      0.0030
- 1.0   4     o     c*       -0.0030      0.0030
- 1.0   1     o'    c'       -0.3964      0.3964
- 1.0   4     o'    c*       -0.3964      0.3964
- 1.0   1     op    c'       -0.0283      0.0283
- 1.0   1     sp    c'        0.0130     -0.0130
- 2.0   2     s     c'        0.0140     -0.0140
- 2.0   2     s'    c'        0.0000      0.0000
- 1.0   4     op    c*       -0.0283      0.0283
- 1.0   4     sp    c*        0.0130     -0.0130
- 2.0   4     s     c*        0.0140     -0.0140
- 2.0   4     s'    c*        0.0000      0.0000
- 1.0   1     h     c'        0.0456     -0.0456
- 1.0   4     h     c*        0.0456     -0.0456
- 2.0   2     p     c'        0.2396     -0.2396
- 2.0   2     f     c'       -0.1300      0.1300
- 2.0   2     cl    c'       -0.1020      0.1020
- 2.0   2     br    c'       -0.0800      0.0800
- 2.0   2     i     c'        0.1291     -0.1291
- 2.0   2     si    c'        0.4405     -0.4405
- 2.0   4     p     c*        0.2396     -0.2396
- 2.0   4     f     c*       -0.1300      0.1300
- 2.0   4     cl    c*       -0.1020      0.1020
- 2.0   4     br    c*       -0.0800      0.0800
- 2.0   4     i     c*        0.1291     -0.1291
- 2.0   4     si    c*        0.4405     -0.4405
- 1.0   1     cp    cp        0.0000      0.0000
- 2.0   2     c=    cp        0.0000      0.0000
- 2.0   3     c=1   cp        0.0000      0.0000
- 2.0   3     c=2   cp        0.0000      0.0000
- 2.0   2     c-    cp       -0.0424      0.0424
- 2.0   2     ct    cp       -0.0852      0.0852
- 2.0   6     ct2   cp       -0.0852      0.0852
- 1.0   1     na    cp        0.0000      0.0000
- 1.0   1     n     cp        0.0000      0.0000
- 2.0   2     n+    cp       -0.0489      0.2989
- 1.0   1     nn    cp       -0.0827      0.0827
- 1.0   1     np    cp       -0.2405      0.2405
- 1.0   1     nh    cp        0.0500     -0.0500
- 2.0   2     n=    cp       -0.1993      0.1993
- 2.0   3     n=1   cp       -0.1993      0.1993
- 2.0   3     n=2   cp       -0.1993      0.1993
- 1.0   1     o     cp       -0.0265      0.0265
- 2.0   2     o'    cp       -0.3964      0.3964
- 1.0   1     op    cp       -0.0283      0.0283
- 1.0   1     sp    cp        0.0130     -0.0130
- 2.0   2     s     cp        0.0120     -0.0120
- 2.0   2     s'    cp       -0.0732      0.0732
- 1.0   1     h     cp        0.1268     -0.1268
- 1.0   2     p     cp        0.0380     -0.0380
- 2.0   2     f     cp       -0.1300      0.1300
- 2.0   2     cl    cp       -0.1020      0.1020
- 2.0   2     br    cp       -0.0800      0.0800
- 2.0   2     i     cp       -0.0642      0.0642
- 2.0   2     si    cp        0.2270     -0.2270
- 2.0   1     c=    c=        0.0000      0.0000
- 2.0   3     c=1   c=        0.0000      0.0000
- 2.0   3     c=2   c=        0.0000      0.0000
- 2.0   3     c=1   c=1       0.0000      0.0000
- 2.0   3     c=1   c=2       0.0000      0.0000
- 2.0   3     c=2   c=2       0.0000      0.0000
- 2.0   2     ct    c=       -0.0852      0.0852
- 2.0   6     ct2   c=       -0.0852      0.0852
- 1.0   1     na    c=        0.0000      0.0000
- 1.0   1     n     c=        0.0000      0.0000
- 2.0   2     nn    c=        0.0000      0.0000
- 2.0   2     n+    c=       -0.0489      0.2989
- 1.0   1     np    c=        0.0000      0.0000
- 1.0   1     nh    c=        0.0000      0.0000
- 2.0   2     n=    c=       -0.3000      0.3000
- 2.0   2     n=1   c=       -0.3000      0.3000
- 2.0   2     n=2   c=       -0.3000      0.3000
- 2.0   3     n=    c=1      -0.3000      0.3000
- 2.0   3     n=1   c=1      -0.3000      0.3000
- 2.0   3     n=2   c=1      -0.3000      0.3000
- 2.0   3     n=    c=2      -0.3000      0.3000
- 2.0   3     n=1   c=2      -0.3000      0.3000
- 2.0   3     n=2   c=2      -0.3000      0.3000
- 1.0   1     o     c=       -0.0265      0.0265
- 2.0   2     op    c=       -0.3583      0.3583
- 2.0   2     o'    c=       -0.3583      0.3583
- 2.0   2     s     c=        0.0120     -0.0120
- 2.0   2     sp    c=       -0.0732      0.0732
- 2.0   2     s'    c=       -0.0732      0.0732
- 1.0   1     h     c=        0.1268     -0.1268
- 2.0   2     p     c=        0.0380     -0.0380
- 2.0   2     f     c=       -0.1300      0.1300
- 2.0   2     cl    c=       -0.1020      0.1020
- 2.0   2     br    c=       -0.0800      0.0800
- 2.0   2     i     c=       -0.0642      0.0642
- 2.0   2     si    c=        0.2270     -0.2270
- 2.0   3     ct    c=1      -0.0852      0.0852
- 2.0   6     ct2   c=1      -0.0852      0.0852
- 2.0   3     na    c=1       0.0000      0.0000
- 2.0   3     n     c=1       0.0000      0.0000
- 2.0   3     nn    c=1       0.0000      0.0000
- 2.0   3     n+    c=1      -0.0489      0.2989
- 2.0   3     np    c=1       0.0000      0.0000
- 2.0   3     nh    c=1       0.0000      0.0000
- 2.0   3     o     c=1      -0.0265      0.0265
- 2.0   3     op    c=1      -0.3583      0.3583
- 2.0   3     o'    c=1      -0.3583      0.3583
- 2.0   3     s     c=1       0.0120     -0.0120
- 2.0   3     sp    c=1      -0.0732      0.0732
- 2.0   3     s'    c=1      -0.0732      0.0732
- 2.0   3     h     c=1       0.1268     -0.1268
- 2.0   3     p     c=1       0.0380     -0.0380
- 2.0   3     f     c=1      -0.1300      0.1300
- 2.0   3     cl    c=1      -0.1020      0.1020
- 2.0   3     br    c=1      -0.0800      0.0800
- 2.0   3     i     c=1      -0.0642      0.0642
- 2.0   3     si    c=1       0.2270     -0.2270
- 2.0   3     ct    c=2      -0.0852      0.0852
- 2.0   6     ct2   c=2      -0.0852      0.0852
- 1.0   3     na    c=2       0.0000      0.0000
- 2.0   3     n     c=2       0.0000      0.0000
- 2.0   3     nn    c=2       0.0000      0.0000
- 2.0   3     n+    c=2      -0.0489      0.2989
- 2.0   3     np    c=2       0.0000      0.0000
- 2.0   3     nh    c=2       0.0000      0.0000
- 2.0   3     o     c=2      -0.0265      0.0265
- 2.0   3     op    c=2      -0.3583      0.3583
- 2.0   3     o'    c=2      -0.3583      0.3583
- 2.0   3     s     c=2       0.0120     -0.0120
- 2.0   3     sp    c=2      -0.0732      0.0732
- 2.0   3     s'    c=2      -0.0732      0.0732
- 2.0   3     h     c=2       0.1268     -0.1268
- 2.0   3     p     c=2       0.0380     -0.0380
- 2.0   3     f     c=2      -0.1300      0.1300
- 2.0   3     cl    c=2      -0.1020      0.1020
- 2.0   3     br    c=2      -0.0800      0.0800
- 2.0   3     i     c=2      -0.0642      0.0642
- 2.0   3     si    c=2       0.2270     -0.2270
- 1.0   1     n=    cr       -0.4000      0.4000
- 2.0   3     n=1   cr       -0.4000      0.4000
- 2.0   3     n=2   cr       -0.4000      0.4000
- 2.0   2     nr    cr       -0.0000      0.0000
- 1.0   1     o-    c-       -0.5337      0.0337
- 1.0   1     h     c-        0.0530     -0.0530
- 2.0   2     c-    c-        0.0000      0.0000 
- 2.0   2     ct    c-       -0.0432      0.0432 
- 2.0   6     ct2   c-       -0.0432      0.0432 
- 2.0   2     n     c-       -0.1607      0.1607 
- 2.0   2     n+    c-       -0.0097      0.2597 
- 2.0   2     nn    c-       -0.1607      0.1607 
- 2.0   2     np    c-       -0.1607      0.1607 
- 2.0   2     n=    c-       -0.1607      0.1607 
- 2.0   3     n=1   c-       -0.1607      0.1607 
- 2.0   3     n=2   c-       -0.1607      0.1607 
- 2.0   2     nh    c-        0.0176     -0.0176 
- 2.0   2     o     c-       -0.1012      0.1012
- 2.0   2     op    c-       -0.3241      0.3241
- 2.0   2     o'    c-       -0.3241      0.3241
- 2.0   2     s     c-        0.0087     -0.0087 
- 2.0   2     s-    c-       -0.3777     -0.1223 
- 2.0   2     p     c-        0.0857     -0.0857 
- 2.0   2     f     c-       -0.2241      0.2241 
- 2.0   2     cl    c-       -0.0747      0.0747 
- 2.0   2     br    c-       -0.0281      0.0281 
- 2.0   2     i     c-       -0.0185      0.0185 
- 2.0   2     si    c-        0.2775     -0.2775 
- 1.0   1     nr    c+        0.0680      0.2653 
- 1.0   1     ct    ct        0.0000      0.0000
- 1.0   6     ct2   ct2       0.0000      0.0000
- 2.0   2     na    ct        0.0636     -0.0636
- 2.0   2     n     ct       -0.1204      0.1204
- 2.0   2     nn    ct       -0.0920      0.0920
- 2.0   2     n+    ct        0.1508      0.0992 
- 2.0   2     nt    ct       -0.2454      0.2454
- 2.0   2     np    ct       -0.1204      0.1204
- 2.0   2     nh    ct        0.0568     -0.0568
- 2.0   2     n=    ct       -0.1204      0.1204
- 2.0   3     n=1   ct       -0.1204      0.1204
- 2.0   3     n=2   ct       -0.1204      0.1204
- 2.0   2     o     ct       -0.0675      0.0675 
- 2.0   2     op    ct       -0.2874      0.2874
- 2.0   2     o'    ct       -0.2874      0.2874
- 2.0   2     s     ct        0.0581     -0.0581
- 2.0   2     sp    ct        0.0135     -0.0135
- 2.0   2     s'    ct        0.0135     -0.0135
- 2.0   2     p     ct        0.1335     -0.1335 
- 2.0   2     h     ct        0.2052     -0.2052 
- 2.0   2     f     ct       -0.1873      0.1873 
- 2.0   2     cl    ct       -0.0319      0.0319 
- 2.0   2     br    ct        0.0173     -0.0173 
- 2.0   2     i     ct        0.0281     -0.0281 
- 2.0   6     na    ct2       0.0636     -0.0636
- 2.0   6     n     ct2      -0.1204      0.1204
- 2.0   6     nn    ct2      -0.0920      0.0920
- 2.0   6     n+    ct2       0.1508      0.0992 
- 2.0   2     nt    ct2      -0.2454      0.2454
- 2.0   6     np    ct2      -0.1204      0.1204
- 2.0   6     nh    ct2       0.0568     -0.0568
- 2.0   6     n=    ct2      -0.1204      0.1204
- 2.0   6     n=1   ct2      -0.1204      0.1204
- 2.0   6     n=2   ct2      -0.1204      0.1204
- 2.0   6     o     ct2      -0.0675      0.0675 
- 2.0   6     op    ct2      -0.2874      0.2874
- 2.0   6     o'    ct2      -0.2874      0.2874
- 2.0   6     s     ct2       0.0581     -0.0581
- 2.0   6     sp    ct2       0.0135     -0.0135
- 2.0   6     s'    ct2       0.0135     -0.0135
- 2.0   6     p     ct2       0.1335     -0.1335 
- 2.0   6     h     ct2       0.2052     -0.2052 
- 2.0   6     f     ct2      -0.1873      0.1873 
- 2.0   6     cl    ct2      -0.0319      0.0319 
- 2.0   6     br    ct2       0.0173     -0.0173 
- 2.0   6     i     ct2       0.0281     -0.0281 
- 2.0   6     si    ct2       0.3266     -0.3266 
- 2.0   2     na    na        0.0000      0.0000
- 2.0   2     n     na       -0.0742      0.0742
- 2.0   2     nn    na       -0.0371      0.0371
- 2.0   2     np    na       -0.0742      0.0742
- 2.0   2     nh    na        0.0919     -0.0919
- 2.0   2     n+    na        0.0850      0.1650
- 2.0   2     nt    na       -0.1927      0.1927
- 2.0   2     n=    na       -0.0742      0.0742
- 2.0   3     n=1   na       -0.0742      0.0742
- 2.0   3     n=2   na       -0.0742      0.0742
- 2.0   2     o     na       -0.0254      0.0254
- 2.0   2     op    na       -0.2369      0.2369
- 2.0   2     o'    na       -0.2369      0.2369
- 2.0   2     s     na        0.0966     -0.0966
- 2.0   2     sp    na        0.0551     -0.0551
- 2.0   2     s'    na        0.0551     -0.0551
- 2.0   2     p     na        0.2518     -0.2518
- 2.0   2     f     na       -0.1415      0.1415
- 2.0   2     cl    na        0.0117     -0.0117
- 2.0   2     br    na        0.0601     -0.0601
- 2.0   2     i     na        0.0714     -0.0714
- 2.0   2     si    na        0.3501     -0.3501
- 1.0   1     h*    na        0.2487     -0.2487
- 2.0   2     n     n         0.0000      0.0000 
- 2.0   2     nn    n         0.0000      0.0000
- 2.0   2     np    n         0.0000      0.0000
- 2.0   2     nh    n         0.1637     -0.1637
- 2.0   2     n=    n         0.0000      0.0000
- 2.0   3     n=1   n         0.0000      0.0000
- 2.0   3     n=2   n         0.0000      0.0000
- 2.0   2     n+    n         0.1617      0.0883
- 2.0   2     nt    n        -0.1186      0.1186
- 2.0   2     o     n         0.0427     -0.0427
- 2.0   2     op    n        -0.1684      0.1684
- 2.0   2     o'    n        -0.1684      0.1684
- 2.0   2     s     n         0.1753     -0.1753
- 2.0   2     sp    n         0.1346     -0.1346
- 2.0   2     s'    n         0.1346     -0.1346
- 1.0   1     h*    n         0.4395     -0.4395
- 2.0   2     p     n         0.3359     -0.3359
- 2.0   2     f     n        -0.0731      0.0731
- 2.0   2     cl    n         0.0897     -0.0897
- 2.0   2     br    n         0.1422     -0.1422
- 2.0   2     i     n         0.1554     -0.1554
- 2.0   2     si    n         0.4368     -0.4368
- 2.0   2     nn    nn        0.0000      0.0000
- 2.0   2     np    nn        0.0000      0.0000
- 2.0   2     nh    nn        0.1637     -0.1637
- 2.0   2     n=    nn        0.0000      0.0000
- 2.0   3     n=1   nn        0.0000      0.0000
- 2.0   3     n=2   nn        0.0000      0.0000
- 2.0   2     n+    nn        0.1617      0.0883
- 2.0   2     nt    nn       -0.1186      0.1186
- 2.0   2     o     nn        0.0427     -0.0427
- 2.0   2     op    nn       -0.1684      0.1684
- 2.0   2     o'    nn       -0.1684      0.1684
- 2.0   2     s     nn        0.1753     -0.1753
- 2.0   2     sp    nn        0.1346     -0.1346
- 2.0   2     s'    nn        0.1346     -0.1346
- 1.0   1     h*    nn        0.2487     -0.2487
- 2.0   2     p     nn        0.3359     -0.3359
- 2.0   2     f     nn       -0.0731      0.0731
- 2.0   2     cl    nn        0.0897     -0.0897
- 2.0   2     br    nn        0.1422     -0.1422
- 2.0   2     i     nn        0.1554     -0.1554
- 2.0   2     si    nn        0.4368     -0.4368
- 1.0   1     np    np        0.0000      0.0000
- 1.0   1     nh    np       -0.2823      0.2823
- 2.0   2     n=    np        0.0000      0.0000
- 2.0   3     n=1   np        0.0000      0.0000
- 2.0   3     n=2   np        0.0000      0.0000
- 2.0   2     n+    np        0.1617      0.0883
- 2.0   2     nt    np       -0.1186      0.1186
- 2.0   2     o     np        0.0427     -0.0427
- 2.0   2     op    np       -0.1684      0.1684
- 2.0   2     o'    np       -0.1684      0.1684
- 2.0   2     o-    np       -0.1684      0.1684
- 2.0   2     s     np        0.1753     -0.1753
- 2.0   2     sp    np        0.1346     -0.1346
- 2.0   2     s'    np        0.1346     -0.1346
- 2.0   2     h*    np        0.3278     -0.3278
- 2.0   2     p     np        0.3359     -0.3359
- 2.0   2     f     np       -0.0731      0.0731
- 2.0   2     cl    np        0.0897     -0.0897
- 2.0   2     br    np        0.1422     -0.1422
- 2.0   2     i     np        0.1554     -0.1554
- 2.0   2     si    np        0.4368     -0.4368
- 2.0   2     nh    nh        0.0000      0.0000
- 2.0   2     n=    nh       -0.1637      0.1637
- 2.0   3     n=1   nh       -0.1637      0.1637
- 2.0   3     n=2   nh       -0.1637      0.1637
- 2.0   2     n+    nh       -0.0044      0.2544
- 2.0   2     nt    nh       -0.2783      0.2783
- 2.0   2     o     nh       -0.1090      0.1090
- 2.0   2     op    nh       -0.3148      0.3148
- 2.0   2     o'    nh       -0.3148      0.3148
- 2.0   2     s     nh       -0.0046      0.0046
- 2.0   2     sp    nh       -0.0454      0.0454
- 2.0   2     s'    nh       -0.0454      0.0454
- 1.0   1     h*    nh        0.3925     -0.3925
- 1.0   1     hi    nh        0.3925      0.1075
- 2.0   2     p     nh        0.1375     -0.1375
- 2.0   2     f     nh       -0.2220      0.2220
- 2.0   2     cl    nh       -0.0854      0.0854
- 2.0   2     br    nh       -0.0438      0.0438
- 2.0   2     i     nh       -0.0356      0.0358
- 2.0   2     si    nh        0.2278     -0.2278
- 2.0   2     n=    n=        0.0000      0.0000
- 2.0   3     n=1   n=        0.0000      0.0000
- 2.0   3     n=2   n=        0.0000      0.0000
- 2.0   3     n=1   n=1       0.0000      0.0000
- 2.0   3     n=2   n=2       0.0000      0.0000
- 2.0   3     n=1   n=2       0.0000      0.0000
- 2.0   2     n+    n=        0.1617      0.0883
- 2.0   2     nt    n=       -0.1186      0.1186
- 2.0   2     nt    n=1      -0.1186      0.1186
- 2.0   2     nt    n=2      -0.1186      0.1186
- 2.0   2     o     n=        0.0427     -0.0427
- 2.0   2     op    n=       -0.1684      0.1684
- 2.0   2     o'    n=       -0.1684      0.1684
- 2.0   2     o-    n=       -0.1684      0.1684
- 2.0   2     s     n=        0.1753     -0.1753
- 2.0   2     sp    n=        0.1346     -0.1346
- 2.0   2     s'    n=        0.1346     -0.1346
- 2.0   2     h*    n=        0.3278     -0.3278
- 2.0   2     p     n=        0.3359     -0.3359
- 2.0   2     f     n=       -0.0731      0.0731
- 2.0   2     cl    n=        0.0897     -0.0897
- 2.0   2     br    n=        0.1422     -0.1422
- 2.0   2     i     n=        0.1554     -0.1554
- 2.0   2     si    n=        0.4368     -0.4368
- 2.0   3     n+    n=1       0.1617      0.0883
- 2.0   3     o     n=1       0.0427     -0.0427
- 2.0   3     op    n=1      -0.1684      0.1684
- 2.0   3     o'    n=1      -0.1684      0.1684
- 2.0   3     s     n=1       0.1753     -0.1753
- 2.0   3     sp    n=1       0.1346     -0.1346
- 2.0   3     s'    n=1       0.1346     -0.1346
- 2.0   3     h*    n=1       0.3278     -0.3278
- 2.0   3     p     n=1       0.3359     -0.3359
- 2.0   3     f     n=1      -0.0731      0.0731
- 2.0   3     cl    n=1       0.0897     -0.0897
- 2.0   3     br    n=1       0.1422     -0.1422
- 2.0   3     i     n=1       0.1554     -0.1554
- 2.0   3     si    n=1       0.4368     -0.4368
- 2.0   3     n+    n=2       0.1617      0.0883
- 2.0   3     o     n=2       0.0427     -0.0427
- 2.0   3     op    n=2      -0.1684      0.1684
- 2.0   3     s     n=2       0.1753     -0.1753
- 2.0   3     sp    n=2       0.1346     -0.1346
- 2.0   3     o'    n=2      -0.1684      0.1684
- 2.0   3     s'    n=2       0.1346     -0.1346
- 2.0   3     h*    n=2       0.3278     -0.3278
- 2.0   3     p     n=2       0.3359     -0.3359
- 2.0   3     f     n=2      -0.0731      0.0731
- 2.0   3     cl    n=2       0.0897     -0.0897
- 2.0   3     br    n=2       0.1422     -0.1422
- 2.0   3     i     n=2       0.1554     -0.1554
- 2.0   3     si    n=2       0.4368     -0.4368
- 2.0   2     n+    n+        0.0000      0.0000
- 2.0   2     o     n+        0.1250      0.1250
- 2.0   2     op    n+       -0.0918      0.3418
- 2.0   2     o'    n+       -0.0918      0.3418
- 2.0   2     s     n+        0.2755     -0.0255
- 2.0   2     sp    n+        0.2341      0.0159
- 2.0   2     s'    n+        0.2341      0.0159
- 1.0   1     h+    n+        0.2800     -0.0300
- 2.0   2     p     n+        0.4494     -0.1994
- 2.0   2     f     n+        0.0062      0.2438
- 2.0   2     cl    n+        0.1858      0.0642
- 2.0   2     br    n+        0.2452      0.0048
- 2.0   2     i     n+        0.2615     -0.0115
- 2.0   2     si    n+        0.5583     -0.3083
- 1.0   1     h*    nr        0.4068     -0.4068
- 2.0   2     nt    nt        0.0000      0.0000
- 2.0   2     o     nt        0.1523     -0.1523
- 2.0   2     op    nt       -0.0585      0.0585
- 2.0   2     o'    nt       -0.0585      0.0585
- 2.0   2     s     nt        0.3010     -0.3010
- 2.0   2     sp    nt        0.2612     -0.2612
- 2.0   2     s'    nt        0.2612     -0.2612
- 2.0   2     p     nt        0.4691     -0.4691
- 2.0   2     h     nt        0.4688     -0.4688
- 2.0   2     f     nt        0.0367     -0.0367
- 2.0   2     cl    nt        0.2141     -0.2141
- 2.0   2     br    nt        0.2727     -0.2727
- 2.0   2     i     nt        0.2889     -0.2889
- 2.0   2     si    nt        0.5738     -0.5738
- 1.0   1     h*    o*        0.3991     -0.3991
- 1.0   1     h*    o         0.4241     -0.4241
- 2.0   2     o     o         0.0000      0.0000
- 2.0   2     op    o        -0.1962      0.1962
- 2.0   2     o'    o        -0.1962      0.1962
- 2.0   2     s     o         0.1143     -0.1143
- 2.0   2     sp    o         0.0766     -0.0766
- 2.0   2     s'    o         0.0766     -0.0766
- 2.0   2     p     o         0.2548     -0.2548
- 2.0   2     f     o        -0.1077      0.1077
- 2.0   2     cl    o         0.0367     -0.0367
- 2.0   2     br    o         0.0818     -0.0818
- 2.0   2     i     o         0.0924     -0.0924
- 2.0   2     si    o         0.3425     -0.3425
- 2.0   2     op    op        0.0000      0.0000
- 2.0   2     o'    op        0.0000      0.0000
- 2.0   2     s     op        0.3386     -0.3386
- 2.0   2     sp    op        0.3024     -0.3024
- 2.0   2     s'    op        0.3024     -0.3024
- 2.0   2     p     op        0.4933     -0.4933
- 2.0   2     h     op        0.4943     -0.4943
- 2.0   2     f     op        0.0888     -0.0888
- 2.0   2     cl    op        0.2585     -0.2585
- 2.0   2     br    op        0.3140     -0.3140
- 2.0   2     i     op        0.3297     -0.3297
- 2.0   2     si    op        0.5883     -0.5883
- 2.0   2     o'    o'        0.0000      0.0000
- 2.0   2     s     o'        0.3386     -0.3386
- 2.0   2     sp    o'        0.3024     -0.3024
- 2.0   2     s'    o'        0.3024     -0.3024
- 2.0   2     p     o'        0.4933     -0.4933
- 2.0   2     h     o'        0.4943     -0.4943
- 2.0   2     f     o'        0.0888     -0.0888
- 2.0   2     cl    o'        0.2585     -0.2585
- 2.0   2     br    o'        0.3140     -0.3140
- 2.0   2     i     o'        0.3297     -0.3297
- 2.0   2     si    o'        0.5883     -0.5883
- 2.0   2     p     o-        0.3500     -0.8500
- 2.0   2     s     s         0.0000      0.0000
- 2.0   2     sp    s        -0.0455      0.0455
- 2.0   2     s'    s        -0.0455      0.0455
- 2.0   2     p     s         0.1600     -0.1600
- 2.0   2     h     s         0.1392     -0.1392
- 2.0   2     f     s        -0.2380      0.2380
- 2.0   2     cl    s        -0.0898      0.0898
- 2.0   2     br    s        -0.0437      0.0437
- 2.0   2     i     s        -0.0345      0.0345
- 2.0   2     si    s         0.2634     -0.2634
- 2.0   2     sp    sp        0.0000      0.0000
- 2.0   2     s'    sp        0.0000      0.0000
- 2.0   2     p     sp        0.2106     -0.2106
- 2.0   2     h     sp        0.1932     -0.1932
- 2.0   2     f     sp       -0.2011      0.2011
- 2.0   2     cl    sp       -0.0457      0.0457
- 2.0   2     br    sp        0.0034     -0.0034
- 2.0   2     i     sp        0.0140     -0.0140
- 2.0   2     si    sp        0.3172     -0.3172
- 2.0   2     s'    s'        0.0000      0.0000
- 2.0   2     p     s'        0.2106     -0.2106
- 2.0   2     h     s'        0.1932     -0.1932
- 2.0   2     f     s'       -0.2011      0.2011
- 2.0   2     cl    s'       -0.0457      0.0457
- 2.0   2     br    s'        0.0034     -0.0034
- 2.0   2     i     s'        0.0140     -0.0140
- 2.0   2     si    s'        0.3172     -0.3172
- 2.0   2     p     s-        0.1824     -0.6824
- 2.0   2     p     p         0.0000      0.0000
- 2.0   2     h     p        -0.0356      0.0356
- 2.0   2     f     p        -0.3869      0.3869
- 2.0   2     cl    p        -0.2544      0.2544
- 2.0   2     br    p        -0.2156      0.2156
- 2.0   2     i     p        -0.2110      0.2110
- 2.0   2     si    p         0.1069     -0.1069
- 2.0   2     h     h         0.0000      0.0000
- 2.0   2     f     h        -0.3823      0.3823
- 2.0   2     cl    h        -0.2404      0.2404
- 2.0   2     br    h        -0.1978      0.1978
- 2.0   2     i     h        -0.1923      0.1923
- 2.0   2     si    h         0.1537     -0.1537
- 2.0   2     f     f         0.0000      0.0000
- 2.0   2     cl    f         0.1589     -0.1589
- 2.0   2     br    f         0.2099     -0.2099
- 2.0   2     i     f         0.2234     -0.2234
- 2.0   2     si    f         0.4789     -0.4789
- 2.0   2     cl    cl        0.0000      0.0000
- 2.0   2     br    cl        0.0507     -0.0507
- 2.0   2     i     cl        0.0623     -0.0623
- 2.0   2     si    cl        0.3598     -0.3598
- 2.0   2     br    br        0.0000      0.0000
- 2.0   2     i     br        0.0110     -0.0110
- 2.0   2     si    br        0.3273     -0.3273
- 2.0   2     i     i         0.0000      0.0000
- 2.0   2     si    i         0.3263     -0.3263
- 2.0   2     si    si        0.0000      0.0000
-
-#reference 1
-cff91 forcefield created
-December 1991
-@Author Biosym Technologies inc
-@Date 25-December-91
-
-#reference 2
-automatic parameter assignment included
-September 1992
-@Author Shenghua Shi                
-@Date 17-August-92
-
-#reference 3
-for conjugated systems                  
-September 1992
-@Author Shenghua Shi                
-@Date 17-August-92
-
-#reference 4
-atom type c" changed to c*              
-September 1992
-@Author Shenghua Shi                
-@Date 19-October-92
-
-#reference 5
-nonbond parameter for nt set equivalent to n=
-December  1992
-@Author Shenghua Shi                
-@Date 04-December-92
-
-#reference 6
-add a new atom type ct2 for carbon in CO2     
-July 1993
-@Author Shenghua Shi                
-@Date 12-July-93
-
-#reference 7
-nonbond parameter for ct set equivalent to c=
-July 1993
-@Author Shenghua Shi                
-@Date 12-July-93
-
-#reference 8
-the auto torison parameters for (* o_ o_ *) and (* o_ s_ *) changed 
-from (1.00  3) to (5.00  2)
-July 1993
-@Author Shenghua Shi                
-@Date 12-July-93
-
-#reference 9
-atom type ca+ is added into the equivalence Table
-July 1993
-@Author Shenghua Shi                
-@Date 30-July-93
-
-#reference 10
-vdw parameter for nz is set equivalent to nt == n=
-September 93
-@Author Shenghua Shi                
-@Date 23-September-93
-
-#reference 11
-vdw parameter for s' and s- have been set equivalent to sp
-April 94
-@Author Shenghua Shi                
-@Date 06-April-94
-
-
-#end
-
-
diff --git a/tools/msi2lmp/biosym_frc_files/clayff.frc b/tools/msi2lmp/biosym_frc_files/clayff.frc
deleted file mode 100644
index bdc9c2c004..0000000000
--- a/tools/msi2lmp/biosym_frc_files/clayff.frc
+++ /dev/null
@@ -1,154 +0,0 @@
-!CLAYFF forcefield
-
-#atom_types	cvff
-
-!Ver  Ref  Type    Mass      Element  Connections   Comment
-!---- ---  ----  ----------  -------  -----------------------------------------
- 1.0   1    st     28.08550    Si          4  
- 1.0   1    ao     26.98154    Al          6     
- 1.0   1    at     26.98154    Al          4   
- 1.0   1   mgo     24.30500    Mg          6   
- 1.0   1   cao     40.08000    Ca          6
- 1.0   1   feo     55.84700    Fe          6
- 1.0   1   lio     6.941000    Li          6
- 1.0   1    ob    15.99940      O          2
- 1.0   1  obss     15.99940     O          3   
- 1.0   1  obts     15.99940     O          2   
- 1.0   1  obos     15.99940     O          2   
- 1.0   1   ohs     15.99940     O          2   
- 1.0   1    oh     15.99940     O          2
- 1.0   1   oh-     15.99940     O          1
- 1.0   1    o*     15.99940     O          2
- 1.0   1    ho     1.007970     H          1   
- 1.0   1    h*     1.007970     H          1
- 1.0   1    Na     22.99000    Na          0
- 1.0   1     K     39.10        K          0 
- 1.0   1    Cs     132.9100    Cs          0
- 1.0   1    Ca     40.07980    Ca          0
- 1.0   1    Ba     137.3300    Ba          0 
- 1.0   1    Mg      24.3050    Mg          0
- 1.0   1    Sr      87.6200    Sr          0
- 1.0   1    Pb     207.2000    Pb          0
- 1.0   1    Cl     35.45300    Cl          0
-
-
-#equivalence	cvff 
-
-> Equivalence table for any variant of cvff 
-
-!		         	  Equivalences
-!                 -----------------------------------------
-!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
-!---- ---   ----  ----     ----    -----    -------    ----
- 1.0   1    h     h        h        h        h         h   
-
-
-
-#auto_equivalence	cvff_auto
-
-!		         	  Equivalences
-!                 -----------------------------------------                       
-!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
-!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
- 2.0  18    h     h     h     h_       h_       h_        h_        h_           h_       h_
-
-
-
-#hbond_definition	cvff 
-
-
-#morse_bond	cvff 
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver  Ref     I     J          R0         D           ALPHA
-!---- ---    ----  ----     -------    --------      -------
- 2.3  23     no    o-        1.2178    140.2486      2.0000
-
-
-
-#quadratic_bond	cvff 
-
-> E = K2 * (R - R0)^2
-
-!Ver  Ref     I     J          R0         K2    
-!---- ---    ----  ----     -------    -------- 
- 2.1  28      oh   ho        1.0000    553.9350
- 2.1  28     ohs   ho        1.0000    553.9350
-
-
-#quadratic_angle	cvff 
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver  Ref     I     J     K       Theta0         K2        
-!---- ---    ----  ----  ----    --------     -------
- 2.3  23     cp    cp    c'      120.0000     34.6799
-
-
-
-#torsion_1      cvff_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver  Ref     I     J      K      L           Kphi        n           Phi0
-!---- ---    ----  ----   ----   ----      -------      ------     -------
- 2.0  18     *     c_     n3n_   *          0.0500        3         0.
-                                                                      
-                                                                      
-
-#out_of_plane	cvff_auto
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver  Ref     I     J     K     L           Kchi        n           Chi0
-!---- ---    ----  ----  ----  ----      -------      ------     -------
- 2.0  18     *     c'_   *      *        10.0000        2       180.0000
-
-
-#nonbond(12-6)	cvff 
-
-@type A-B
-@combination geometric
-
-> E = Aij/r^12 - Bij/r^6
-> where  Aij = sqrt( Ai * Aj )
->        Bij = sqrt( Bi * Bj )
-
-!Ver  Ref     I           A             B 
-!---- ---    ----    -----------   -----------
- 1.0   1    st           12.3645       0.00954
- 1.0   1    ao          196.1446       0.03230
- 1.0   1    at           12.3645       0.00954
- 1.0   1   mgo         1636.3265       0.07688
- 1.0   1   cao         17814.73	       0.5987 
- 1.0   1   feo           702.54	       0.0504
- 1.0   1   lio           112.01	       0.0201
- 1.0   1    ob       629358.0000     625.50000
- 1.0   1  obss      629358.0000     625.50000
- 1.0   1  obts      629358.0000     625.50000
- 1.0   1  obos      629358.0000     625.50000
- 1.0   1   ohs      629358.0000     625.50000
- 1.0   1    oh      629358.0000     625.50000
- 1.0   1   oh-      629358.0000     625.50000
- 1.0   1    o*      629358.0000     625.50000
- 1.0   1    ho        0.00000001       0.00000
- 1.0   1    h*        0.00000001       0.00000
- 1.0   1    Na       14763.1719      87.65132
- 1.0   1    K        754506.86       549.37
- 1.0   1    Cs       3998193.96	    1264.63
- 1.0   1    Ca      125966.6068     224.46969
- 1.0   1    Ba      1799606.56	    582.25
- 1.0   1    Mg      1369.00	     69.22
- 1.0   1    Sr      1185860.37	    688.73
- 1.0   1    Pb      861150.71	    638.08
- 1.0   1    Cl      21081006.97     2905.31
-
-
-#bond_increments        cvff
-
-!Ver  Ref     I     J       DeltaIJ     DeltaJI
-!---- ---    ----  ----     -------     -------
- 2.3  23     no    o-        0.1684     -0.1684             
-
diff --git a/tools/msi2lmp/biosym_frc_files/cvff.frc b/tools/msi2lmp/biosym_frc_files/cvff.frc
deleted file mode 100644
index e3791aa86d..0000000000
--- a/tools/msi2lmp/biosym_frc_files/cvff.frc
+++ /dev/null
@@ -1,4716 +0,0 @@
-!BIOSYM forcefield          1
-
-#version cvff.frc	1.2	13-Dec-90
-#version cvff.frc	1.3	28-Feb-91
-#version cvff.frc	1.4	12-Mar-91
-#version cvff.frc	1.5	19-Mar-91
-#version cvff.frc	1.6	17-Jul-91
-#version cvff.frc	1.7	15-Oct-91
-#version cvff.frc	1.8	07-Nov-91
-#version cvff.frc	1.9	09-Mar-92
-#version cvff.frc	2.0	22-Jul-92
-#version cvff.frc       2.1     02-Sep-92
-#version cvff.frc       2.2     11-Sep-94
-#version cvff.frc       2.3     29-Jul-93
-#version cvff.frc       2.4     01-Mar-02
-
-! Currently Insight does not handle version numbers on lines correctly.
-! It uses the first occurence of a line, so when making changes you
-! can either comment the original out temporarily or put the correct
-! line first.
-
-
-
-#define cvff_nocross_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 2.0  18    atom_types				cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition			cvff
- 2.0  18    quadratic_bond			cvff   cvff_auto
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    nonbond(12-6)			cvff
-
-
-#define cvff
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 2.0  18    atom_types				cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition			cvff
- 2.0  18    morse_bond				cvff   cvff_auto
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    bond-bond				cvff
- 1.0   1    bond-angle				cvff
- 1.0   1    angle-angle-torsion_1		cvff
- 1.0   1    out_of_plane-out_of_plane		cvff
- 1.0   1    angle-angle				cvff
- 1.0   1    nonbond(12-6)			cvff
-
-
-
-#define cvff_nocross
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 2.0  18    atom_types				cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition			cvff
- 2.0  18    morse_bond				cvff   cvff_auto
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    nonbond(12-6)			cvff
-
-
-
-#define cvff_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 2.0  18    atom_types				cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition			cvff
- 2.0  18    quadratic_bond			cvff   cvff_auto
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    bond-bond				cvff
- 1.0   1    bond-angle				cvff
- 1.0   1    angle-angle-torsion_1		cvff
- 1.0   1    out_of_plane-out_of_plane		cvff
- 1.0   1    angle-angle				cvff
- 1.0   1    nonbond(12-6)			cvff
-
-
-
-
-#atom_types	cvff
-
-> Atom type definitions for any variant of cvff
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver  Ref  Type    Mass      Element  Connections   Comment
-!---- ---  ----  ----------  -------  -----------------------------------------
- 1.0   1    h      1.007970    H           1        Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.  
- 1.0   1    d      2.014000    D           1        General Deuterium Atom                                           
- 1.0   1    hn     1.007970    H           1        Hydrogen bonded to N                                        
- 1.0   1    ho     1.007970    H           1        Hydrogen bonded to O                                        
- 1.0   1    hp     1.007970    H           1        Hydrogen bonded to P                                        
- 1.0   1    hs     1.007970    H           1        Hydrogen bonded to S                                        
- 1.0   1    h*     1.007970    H           1        Hydrogen in water molecule                                  
- 2.3  25    hspc   1.007970    H           1        Hydrogen in SPC water molecule                                  
- 2.3  25    htip   1.007970    H           1        Hydrogen in TIP water molecule                                  
- 1.0   1    h$     1.007970    H           1        Hydrogen atom for automatic parameter assignment            
- 1.0   1    lp     0.001097    L           1        Lone Pair (massless)                                                  
- 1.1   2    lp     1.000000    L           1        Lone Pair                                                   
- 2.0  18    h+     1.007970    H           1        Charged hydrogen in cations
- 2.0  18    hc     1.007970    H           1        Hydrogen bonded to carbon
- 2.0  18    hi     1.007970    H           1        Hydrogen in charged imidazole ring
- 2.0  18    hw     1.007970    H           1        Hydrogen in water molecule
- 2.0  18    dw     2.014000    D           1        Deuterium in heavy water
- 1.0   1    c     12.011150    C           4        Sp3 aliphatic carbon                                  
- 1.0   1    cg    12.011150    C           4        Sp3 alpha carbon in glycine                                 
- 1.0   1    c'    12.011150    C           3        Sp2 carbon in carbonyl (C=O) group                          
- 2.0  21    c*    12.011150    C           3        Carbon in carbonyl  group,   non_amides
- 2.0  18    c"    12.011150    C           3        Carbon in carbonyl  group,   non_amides
- 1.0   1    cp    12.011150    C           3        Sp2 aromatic carbon (partial double bonds)                  
- 1.0   1    cr    12.011150    C           3        Carbon in guanidinium group (HN=C(NH2)2)                    
- 2.0  18    c+    12.011150    C           3        C in guanidinium group
- 1.0   1    c-    12.011150    C           3        Carbon in charged carboxylate (COO-) group                  
- 1.0   1    ca    12.011150    C           4        General amino acid alpha carbon (sp3)                       
- 1.0   1    c3    12.011150    C           4        Sp3 carbon in methyl (CH3) group                            
- 1.0   1    cn    12.011150    C           4        Sp3 Carbon bonded to N                                      
- 1.0   1    c2    12.011150    C           4        Sp3 carbon bonded to 2 H's, 2 heavy atoms                   
- 1.0   1    c1    12.011150    C           4        Sp3 carbon bonded to 1 H, 3 Heavy atoms                     
- 1.0   1    c5    12.011150    C           3        Sp2 aromatic carbon in five membered ring                   
- 1.3   6    cs    12.011150    C           3        Sp2 carbon involved in thiophene                            
- 1.0   1    c=    12.011150    C           3        Non-aromatic end doubly bonded carbon          
- 2.0  19    c=1   12.011150    C           3        Non-aromatic, next to end doubly bonded carbon
- 2.0  19    c=2   12.011150    C           3        Non-aromatic doubly bonded carbon
- 1.0   1    ct    12.011150    C           2        Sp carbon involved in triple bond                           
- 1.0   1    ci    12.011150    C           3        Aromatic carbon in a charged imidazole ring (HIS+)          
- 1.0   1    c$    12.011150    C           4        Carbon atom for automatic parameter assignment              
- 2.0  18    co    12.011150    C           4        Sp3 carbon in acetals
- 2.0  18    c3m   12.011150    C           4        Sp3 carbon in 3-membered ring
- 2.0  18    c4m   12.011150    C           4        Sp3 carbon in 4-membered ring
- 2.0  18    coh   12.011150    C           4        Sp3 carbon in acetals with hydrogen
- 2.0  18    c3h   12.011150    C           4        Sp3 carbon in 3-membered ring with hydrogens
- 2.0  18    c4h   12.011150    C           4        Sp3 carbon in 4-membered ring with hydrogens
- 2.0  18    ci    12.011150    C           3        Sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0   1    n     14.006700    N           3        Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)          
- 2.3  23    no    14.006700    N           3        Sp2 nitrogen in nitro group
- 1.0   1    n2    14.006700    N           3        Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))    
- 1.0   1    np    14.006700    N           2        Sp2 aromatic nitrogen (partial double bonds)                
- 1.0   1    n3    14.006700    N           3        Sp3 nitrogen with three substituents                        
- 1.0   1    n4    14.006700    N           4        Sp3 nitrogen with four substituents                         
- 1.0   1    n=    14.006700    N           2        Non-aromatic end double bonded nitrogen       
- 2.0  19    n=1   14.006700    N           2        Non-aromatic, next to end doubly bonded carbon
- 2.0  19    n=2   14.006700    N           2        Non-aromatic doubly bonded nitrogen
- 1.0   1    nt    14.006700    N           1        Sp nitrogen involved in triple bond                         
- 1.3   4    nz    14.006700    N           1        Sp nitrogen in N2
- 1.0   1    n1    14.006700    N           3        Sp2 nitrogen in charged arginine                            
- 1.0   1    ni    14.006700    N           3        Sp2 nitrogen in a charged imidazole ring (HIS+)             
- 1.0   1    n$    14.006700    N           3        Nitrogen atom for automatic parameter assignment            
- 2.0  18    na    14.006700    N           3        Sp3 nitrogen in amines
- 2.0  18    n3m   14.006700    N           3        Sp3 nitrogen in 3- membered ring
- 2.0  18    n4m   14.006700    N           3        Sp3 nitrogen in 4- membered ring 
- 2.0  18    n3n   14.00670     N           3        Sp2 nitrogen in 3- membered ring
- 2.0  18    n4n   14.00670     N           3        Sp2 nitrogen in 4- membered ring
- 2.0  18    nb    14.006700    N           3        Sp2 nitrogen in aromatic amines
- 2.0  18    nn    14.006700    N           3        Sp2 nitrogen in aromatic amines
- 2.0  18    npc   14.006700    N           3        Sp2 nitrogen in 5- or 6- membered ring  bonded to a heavy atom
- 2.0  18    nh    14.006700    N           3        Sp2 nitrogen in 5-or 6-  membered ring  with  hydrogen attached
- 2.0  18    nho   14.006700    N           3        Sp2 nitrogen in 6-  membered ring next to a carbonyl group and with a hydrogen
- 2.0  18    nh+   14.006700    N           3        Protonated  nitrogen in 6- membered ring  with  hydrogen attached
- 2.0  18    n+    14.006700    N           4        Sp3 nitrogen in protonated amines
- 2.0  18    nr    14.006700    N           3        Sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0   1    o'    15.999400    O           1        Oxygen in carbonyl (C=O) group                              
- 1.0   1    o     15.999400    O           2        Sp3 oxygen in ether or ester groups                         
- 1.8  14    oz    15.999400    O           1        Oxygen in Zeolite
- 1.0   1    o-    15.999400    O           1        Oxygen in charged carboxylate (COO-) group                  
- 1.0   1    oh    15.999400    O           2        Oxygen in hydroxyl (OH) group                               
- 1.0   1    o*    15.999400    O           2        Oxygen in water molecule                                    
- 2.3  25    ospc  15.999400    O           2        Oxygen in SPC water molecule                                    
- 2.3  25    otip  15.999400    O           2        Oxygen in TIP3P water molecule                                    
- 1.3   8    op    15.999400    O           2        Oxygen in aromatic rings. e.g. furan
- 1.0   1    of    15.999400    O           2        Oxygen                                        
- 1.0   1    o$    15.999400    O           2        Oxygen atom for automatic parameter assignment              
- 2.0  18    oc    15.999400    O           2        Sp3 oxygen in ether or acetals
- 2.0  18    oe    15.999400    O           2        Sp3 oxygen in ester
- 2.0  18    o3e   15.999400    O           2        Sp3 oxygen in three membered ring
- 2.0  18    o4e   15.999400    O           2        Sp3 oxygen in four membered ring
- 1.0   1    s     32.064000    S           2        Sulfur in methionine (C-S-C) group                          
- 1.0   1    s1    32.064000    S           2        Sulfur involved in S-S disulfide bond                       
- 1.0   1    sh    32.064000    S           2        Sulfur in sulfhydryl (-SH) group                            
- 1.3   6    sp    32.064000    S           2        Sulfur in thiophene                                         
- 1.3   7    s'    32.064000    S           2        Sulfur in thioketone (>C=S) group
- 1.0   1    s$    32.064000    S           2        Sulfur atom for automatic parameter assignment              
- 2.0  18    sc    32.064000    S           2        Sp3 sulfur in methionines (C-S-C) group
- 2.0  18    s3e   32.06400     S           2        Sulfur in three membered ring
- 2.0  18    s4e   32.06400     S           2        Sulfur in four membered ring
- 2.0  18    s-    32.064000    S           1        Partial double sulfur bonded to something then bonded to another
-!                                                   Partial double  oxygen or sulfur
- 1.0   1    p     30.973800    P           4        General phosphorous atom                                    
- 1.8  14    pz    30.973800    P           1        Phosphorous atom in ALPO type structure                                    
- 1.0   1    p$    30.973800    P           4        Phosphorous atom for automatic parameter assignment         
- 2.0  18    ca+   40.079800    Ca                   Calcium ion Ca2+, mass = mass of Ca - 2*electron mass.    
- 1.0   1    f     18.998400    F           1        Fluorine bonded to a carbon                                 
- 1.0   1    cl    35.453000    Cl          1        Chlorine bonded to a carbon                                 
- 1.0   1    br    79.909000    Br          1        Bromine bonded to a carbon                                  
- 1.3   4    i    126.9045      I           1        Covalently bound Iodine
- 1.0   1    si    28.086000    Si          4        Silicon                                                     
- 1.8  14    sz    28.086000    Si          1        Silicon atom in a Zeolite or Silicate                                  
- 1.0   1    nu    12.000000    D                    NULL atom for relative free energy                          
- 1.0   1    Cl    35.453000    Cl          1        Chloride ion  Cl-                                           
- 1.0   1    Br    79.904000    Br          1        Bromide ion   Br-                                           
- 1.0   1    Na    22.989800    Na          1        Sodium ion                                                  
- 1.3   9    ar    39.948       Ar          0        Argon atom
- 2.4  30    he     4.002600    He          0        Helium atom
- 2.1  26    al    26.982000    Al          0        Aluminium in alumino-silicate 
- 2.1  26    az    26.982000    Al          0        Aluminium in alumino-silicate
- 2.1  26    Al    26.982000    Al          0        Aluminium metal
- 2.1  26    Na    22.990000    Na          0        Sodium metal
- 2.1  26    Pt   195.090000    Pt          0        Platinum metal
- 2.1  26    Pd   106.400000    Pd          0        Palladium metal
- 2.1  26    Au   196.967000    Au          0        Gold metal
- 2.1  26    Ag   107.868000    Ag          0        Silver metal
- 2.1  26    Sn   118.690000    Sn          0        Tin metal
- 2.1  26    K     39.102000    K           0        Potassium metal
- 2.1  26    Li     6.940000    Li          0        Lithium metal
- 2.1  26    Mo    95.940000    Mo          0        Molybdenum metal
- 2.1  26    Fe    55.847000    Fe          0        Iron metal
- 2.1  26    W    183.850000    W           0        Tungsten metal
- 2.1  26    Ni    58.710000    Ni          0        Nickel metal
- 2.1  26    Cr    51.996000    Cr          0        Chromium metal
- 2.1  26    Cu    63.546000    Cu          0        Copper metal
- 2.1  26    Pb   207.200000    Pb          0        Lead metal
- 2.1  27    mg   100.000000    mg          0        Magnesium 
-
-
-
-#equivalence	cvff 
-
-> Equivalence table for any variant of cvff 
-
-!		         	  Equivalences
-!                 -----------------------------------------
-!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
-!---- ---   ----  ----     ----    -----    -------    ----
- 1.0   1    h     h        h        h        h         h   
- 1.0   1    d     h        h        h        h         h   
- 1.0   1    hp    h        h        h        h         h   
- 2.0  18    hc    h        h        h        h         h
- 1.0   1    hs    h        hs       hs       hs        hs  
- 1.0   1    hn    hn       hn       hn       hn        hn  
- 1.0   1    ho    hn       ho       ho       ho        ho  
- 2.0  18    hi    hn       hn       hn       hn        hn
- 2.0  18    h+    hn       hn       hn       hn        hn
- 1.0   1    h*    h*       h*       h*       h*        h*  
- 2.3  25    hspc  hspc     hspc     hspc     hspc      hspc
- 2.3  25    htip  htip     htip     htip     htip      htip
- 2.0  18    hw    h*       h*       h*       h*        h*
- 2.0  18    dw    h*       h*       h*       h*        h*
- 1.0   1    h$    h$       h$       h$       h$        h$  
- 1.0   1    lp    h        lp       h        h         h   
- 1.0  24    c     cg       c        c        c         c   
- 2.0  24    co    cg       c        c        c         c
- 2.0  24    c3m   cg       c        c        c         c
- 2.0  24    c4m   cg       c        c        c         c
- 2.0  18    coh   cg       c        c        c         c
- 2.0  18    c3h   cg       c        c        c         c
- 2.0  18    c4h   cg       c        c        c         c
- 1.0   1    cg    cg       c        c        c         c   
- 1.0   1    ca    cg       c        c        c         c   
- 1.0   1    cn    cg       c        c        c         c   
- 1.0   1    c3    cg       c        c        c         c   
- 1.0   1    c2    cg       c        c        c         c   
- 1.0   1    c1    cg       c        c        c         c   
- 1.0   1    c'    c'       c'       c'       c'        c'  
- 2.0  18    c"    c'       c'       c'       c'        c'
- 2.0  21    c*    c'       c'       c'       c'        c'
- 1.0   1    cp    c'       cp       cp       cp        cp  
- 1.0   1    c5    c'       c5       c5       cp        cp  
- 1.3   6    cs    c'       cs       cs       cs        cs  
- 1.0   1    cr    c'       cr       c'       cr        c'  
- 2.0  18    c+    c'       cr       c'       cr        c'
- 1.0   1    c-    c'       c'       c'       c'        c'  
- 1.0   1    c=    c'       c=       c=       c=        c=  
- 2.0  19    c=1   c'       c=1      c=       c=1       c=
- 2.0  19    c=2   c'       c=2      c=       c=2       c=
- 1.0   1    ct    c'       ct       ct       ct        ct  
- 1.0   1    ci    c'       ci       c5       cp        cp  
- 1.0   1    c$    c$       c$       c$       c$        c$  
- 1.0   1    n     n        n        n        n         n   
- 2.3  23    no    n        no       no       no        no  
- 2.0  18    n3n   n        n        n        n         n 
- 2.0  18    n4n   n        n        n        n         n 
- 1.0   1    n2    n        n2       n        n2        n2  
- 1.0   1    n3    n        n3       n3       n3        n3  
- 2.0  18    na    n        n3       n3       n3        n3
- 2.0  18    n3m   n        n3       n3       n3        n3
- 2.0  18    n4m   n        n3       n3       n3        n3
- 1.0   1    n4    n        n4       n3       n3        n3  
- 2.0  18    n+    n        n4       n3       n3        n3
- 2.0  18    nn    n        n3       n3       n3        n3
- 2.0  18    nb    n        n3       n3       n3        n3
- 1.0   1    np    n        np       np       np        np  
- 1.0   1    n=    n        n=       np       np        np  
- 2.0  19    n=1   n        n=1      np       np        np
- 2.0  19    n=2   n        n=2      np       np        np
- 1.0   1    nt    n        nt       nt       nt        nt  
- 1.3   4    nz    n        nz       nz       nz        nz  
- 1.0   1    n1    n        n1       n        n         n   
- 1.0   1    ni    n        ni       np       np        np  
- 2.0  18    nh    n        np       np       np        np
- 2.0  18    npc   n        np       np       np        np
- 2.0  18    nho   n        np       np       np        np
- 2.0  18    nh+   n        nh+      np       np        np
- 2.0  18    nr    n        n2       n2       n2        n2
- 1.0   1    n$    n$       n$       n$       n$        n$  
- 1.0   1    o'    o'       o'       o'       o'        o'  
- 1.0   1    o     o'       o        o        o         o'  
- 1.8  14    oz    oz       oz       oz       oz        oz  
- 1.0   1    o-    o'       o-       o-       o'        o'  
- 1.0   1    oh    o'       oh       o        o         o'  
- 1.0   1    o*    o*       o*       o*       o*        o*  
- 2.3  25    ospc  ospc     ospc     o*       o*        o*  
- 2.3  25    otip  otip     otip     o*       o*        o*  
- 1.3   8    op    o'       op       op       op        op  
- 1.0   1    of    o'       oh       o        of        o'  
- 1.0   1    o$    o$       o$       o$       o$        o$  
- 2.0  18    oc    o'       o        o        o         o'
- 2.0  18    oe    o'       o        o        o         o'
- 2.0  18    o3e   o'       o        o        o         o'
- 2.0  18    o4e   o'       o        o        o         o'
- 1.0   1    s     s        s        s        s         s   
- 1.0   1    s1    s        s        s        s         s   
- 1.0   1    sh    s        sh       sh       sh        sh  
- 1.3   7    s'    s'       s'       s'       s'        s'  
- 1.3   6    sp    s'       sp       sp       sp        sp  
- 1.0   1    s$    s$       s$       s$       s$        s$  
- 2.0  18    sc    s        s        s        s         s
- 2.0  18    s3e   s        s        s        s         s
- 2.0  18    s4e   s        s        s        s         s
- 1.0   1    p     p        p        p        p         p   
- 1.8  14    pz    p        p        p        p         p   
- 1.0   1    p$    p$       p$       p$       p$        p$  
- 1.0   1    ca+   ca+      ca+      ca+      ca+       ca+ 
- 1.0   1    f     f        f        f        f         f   
- 1.3   4    i     i        i        i        i         i   
- 1.0   1    cl    cl       cl       cl       cl        cl  
- 1.0   1    br    br       br       br       br        br  
- 1.0   1    si    si       si       si       si        si  
- 1.8  14    sz    sz       sz       sz       sz        sz  
- 1.0   1    nu    nu       nu       nu       nu        nu  
- 1.0   1    Cl    Cl       Cl       Cl       Cl        Cl  
- 1.0   1    Br    Br       Br       Br       Br        Br  
- 1.0   1    Na    Na       Na       Na       Na        Na  
- 1.3   9    ar    ar       ar       ar       ar        ar  
- 2.4  30    he    he       he       he       he        he  
- 2.1  26    al    sz       al       si       si        si
- 2.1  26    az    sz       az       sz       sz        sz
- 2.1  26    Al    Al       Br       c        c         c
- 2.1  26    Pt    Pt       Br       c        c         c
- 2.1  26    Pd    Pd       Br       c        c         c
- 2.1  26    Au    Au       Br       c        c         c
- 2.1  26    Ag    Ag       Br       c        c         c
- 2.1  26    Sn    Na       Br       c        c         c
- 2.1  26    K     K        Br       c        c         c
- 2.1  26    Li    Li       Br       c        c         c
- 2.1  26    Mo    Mo       Br       c        c         c
- 2.1  26    Fe    Fe       Br       c        c         c
- 2.1  26    W     W        Br       c        c         c
- 2.1  26    Ni    Ni       Br       c        c         c
- 2.1  26    Cr    Cr       Br       c        c         c
- 2.1  26    Cu    Cu       Br       c        c         c
- 2.1  26    Pb    Pb       Br       c        c         c
- 2.1  27    mg    mg       sz       sz       sz        sz
-
-
-
-#auto_equivalence	cvff_auto
-
-!		         	  Equivalences
-!                 -----------------------------------------                       
-!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
-!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
- 2.0  18    h     h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    d     h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hc    h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hp    h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hs    h     hs    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hn    hn    hn    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hi    hn    hn    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    h+    hn    hn    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    ho    hn    ho    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    h*    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.3  25    hspc  hspc  hspc  h_       h_       h_        h_        h_           h_       h_
- 2.3  25    htip  htip  htip  h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hw    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    dw    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    lp    h     lp    h_       h_       h_        h_        h_           h_       h_
- 2.0  24    c     cg    c     c_       c_       c_        c_        c_           c_       c_ 
- 2.0  24    co    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  24    c3m   cg    c     c3m_     c3m_     c3m_      c_        c_           c_       c_
- 2.0  24    c4m   cg    c     c4m_     c4m_     c4m_      c_        c_           c_       c_
- 2.0  18    coh   cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c3h   cg    c     c3m_     c3m_     c3m_      c_        c_           c_       c_
- 2.0  18    c4h   cg    c     c4m_     c4m_     c4m_      c_        c_           c_       c_
- 2.0  18    cg    cg    c     c_       c_       c_        c_        c_           c_       c_   
- 2.0  18    ca    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    cn    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c3    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c2    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c1    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    ci    c'    ci    ci_      c_       cp_       c_        cp_          c_       cp_
- 2.0  21    c*    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    c"    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    c'    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    cp    c'    cp    cp_      c_       cp_       c_        cp_          c_       cp_ 
- 2.0  18    c5    c'    c5    cp_      c_       cp_       c_        cp_          c_       cp_
- 2.0  18    cs    c'    cs    cp_      c_       cp_       c_        cp_          c_       cp_
- 2.0  18    cr    c'    cr    cr_      c_       c'_       c_        c=_3         c_       c'_
- 2.0  18    c+    c'    cr    cr_      c_       c'_       c_        c+_          c_       c'_
- 2.0  18    c-    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    c=    c'    c=    c=_3     c_       c=_       c_        c=_3         c_       c=_
- 2.0  19    c=1   c'    c=    c=_1     c_       c=_       c_        c=_1         c_       c=_
- 2.0  19    c=2   c'    c=    c=_2     c_       c=_       c_        c=_2         c_       c=_
- 2.0  18    ct    c'    ct    ct_      c_       ct_       c_        ct_          c_       ct_
- 2.0  18    na    n     n3    na_      n_       na_       n_        na_          n_       na_
- 2.0  18    n3    n     n3    na_      n_       na_       n_        na_          n_       na_
- 2.0  18    n3m   n     n3    n3m_     n3m_     n3m_      n_        na_          n_       na_
- 2.0  18    n4m   n     n3    n4m_     n4m_     n4m_      n_        na_          n_       na_
- 2.0  18    np    n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    npc   n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    nh    n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    nho   n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    nh+   n     nh+   np_      n_       np_       n_        np_          n_       np_
- 2.0  18    ni    n     ni    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    nn    n     n3    na_      n_       n_        n_        n_           n_       n_
- 2.0  18    nb    n     n3    np_      n_       n_        n_        n_           n_       n_
- 2.0  18    n+    n     n4    n+_      n_       na_       n_        na_          n_       na_
- 2.0  18    n4    n     n4    n+_      n_       na_       n_        na_          n_       na_
- 2.0  18    n     n     n     n_       n_       n_        n_        n_           n_       n_
- 2.3  23    no    n     n     n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n3n   n     n     n3m_     n3m_     n3m_      n_        n3n_         n_       n_
- 2.0  18    n4n   n     n     n4m_     n4m_     n4m_      n_        n_           n_       n_
- 2.0  18    nr    n     n2    n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n2    n     n2    n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n1    n     n1    n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n=    n     n=    n=_3     n_       n_        n_        n=_3         n_       n=_
- 2.0  19    n=1   n     n=    n=_1     n_       n_        n_        n=_1         n_       n=_
- 2.0  19    n=2   n     n=    n=_2     n_       n_        n_        n=_2         n_       n=_
- 2.0  18    nt    n     nt    nt_      n_       nt_       n_        nt_          n_       nt_
- 2.0  18    nz    n     nz    nz_      n_       nz_       n_        nz_          n_       nz_
- 2.0  18    o     o'    o     o_       o_       o_        o_        o_           o_       o_
- 2.0  18    oz    oz    oz    o_       o_       o_        o_        o_           o_       o_
- 2.0  18    o*    o*    o*    o_       o_       o*_       o_        o_           o_       o_
- 2.3  25    otip  otip  otip  o_       o_       o*_       o_        o_           o_       o_
- 2.3  25    ospc  ospc  ospc  o_       o_       o*_       o_        o_           o_       o_
- 2.0  18    oh    o'    oh    o_       o_       o_        o_        o_           o_       o_
- 2.0  18    oc    o'    o     o_       o_       o_        o_        o_           o_       o_
- 2.0  18    oe    o'    o     o_       o_       o_        o_        o_           o_       o_
- 2.0  18    o3e   o'    o     o3e_     o3e_     o3e_      o_        o_           o_       o_
- 2.0  18    o4e   o'    o     o4e_     o4e_     o4e_      o_        o_           o_       o_
- 2.0  18    op    o'    op    op_      o_       op_       o_        o_           o_       op_
- 2.0  18    o'    o'    o'    o'_      o'_      o_        o_        o_           o_       o_ 
- 2.0  18    of    o'    oh    o_       o_       o_        o_        o_           o_       o_ 
- 2.0  18    o-    o'    o-    o-_      o'_      o_        o_        o_           o_       o_ 
- 2.0  18    s     s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0  18    s'    s'    s'    s'_      s'_      s_        s_        s_           s_       s_ 
- 2.0  18    s-    s'    s-    s-_      s'_      s_        s_        s_           s_       s_ 
- 2.0  18    sc    s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0  18    s3e   s     s     s3e_     s3e_     s3e_      s_        s_           s_       s_
- 2.0  18    s4e   s     s     s4e_     s4e_     s4e_      s_        s_           s_       s_
- 2.0  18    s1    s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0  18    sh    s     sh    s_       s_       s_        s_        s_           s_       s_
- 2.0  18    sp    s'    sp    sp_      s_       sp_       s_        sp_          s_       sp_
- 2.0  18    p     p     p     p_       p_       p_        p_        p_           p_       p_
- 2.0  18    pz    p     p     p_       p_       p_        p_        p_           p_       p_
- 2.0  18    ca+   ca+   ca+   ca+_     ca+_     ca+_      ca+_      ca+_         ca+_     ca+_
- 2.0  18    f     f     f     f_       f_       f_        f_        f_           f_       f_
- 2.0  18    i     i     i     i_       f_       i_        i_        i_           i_       i_
- 2.0  18    cl    cl    cl    cl_      f_       cl_       c_        cl_          cl_      cl_
- 2.0  18    br    br    br    br_      f_       br_       br_       br_          br_      br_
- 2.0  18    si    si    si    si_      si_      si_       si_       si_          si_      si_
- 2.0  18    sz    sz    sz    sz       si_      si_       si_       si_          si_      si_
- 2.0  18    nu    nu    nu    nu_      nu_      nu_       nu_       nu_          nu_      nu_ 
- 2.0  18    Cl    Cl    Cl    Cl_      Cl_      Cl_       Cl_       Cl_          Cl_      Cl_
- 2.0  18    Br    Br    Br    Br_      Br_      Br_       Br_       Br_          Br_      Br_
- 2.0  18    Na    Na    Na    Na_      Na_      Na_       Na_       Na_          Na_      Na_
- 2.0  18    ar    ar    ar    ar_      ar_      ar_       ar_       ar_          ar_      ar_
- 2.4  30    he    he    he    he_      he_      he_       he_       he_          he_      he_
- 2.1  26    az    si    az    az_      si_      si_       si_       si_          si_      si_
- 2.1  26    al    si    az    az_      si_      si_       si_       si_          si_      si_
- 2.1  26    mg    mg    si    si_      si_      si_       si_       si_          si_      si_
- 2.1  27    Al    Al    Al    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Pb    Pb    Pb    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Pt    Pt    Pt    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Pd    Pd    Pd    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Au    Au    Au    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Ag    Ag    Ag    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Sn    Sn    Sn    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Li    Li    Li    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Mo    Mo    Mo    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Fe    Fe    Fe    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    W     W     W     c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Ni    Ni    Ni    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Cr    Cr    Cr    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Cu    Cu    Cu    c_       c_       c_        c_        c_           c_       c_
-
-
-
-
-#hbond_definition	cvff 
-
- 1.0   1   distance      2.5000
- 1.0   1   angle        90.0000
- 1.0   1   donors        hn  h*  hspc   htip
- 1.0   1   acceptors     o'  o   o*  ospc   otip
-
-#morse_bond	cvff 
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver  Ref     I     J          R0         D           ALPHA
-!---- ---    ----  ----     -------    --------      -------
- 2.3  23     no    o-        1.2178    140.2486      2.0000
- 2.3  23     no    cp        1.4720     87.8132      2.0000
- 2.3  23     c'    cp        1.4720     87.8132      2.0000
- 1.0   1     c     o         1.4250     68.3000      2.0000
- 1.0   1     c     h         1.1050    108.6000      1.7710
- 1.0   1     c     c         1.5260     88.0000      1.9150
- 1.0   1     c     c'        1.5200     76.0000      1.9300
- 1.0   1     c'    o'        1.2300    145.0000      2.0600
- 1.0   1     n     hn        1.0260     93.0000      2.2800
- 1.0   1     n     lp        1.0260     93.0000      2.2800
- 1.0   1     n     c'        1.3200     97.0000      2.0000
- 1.0   1     n     cr        1.3200     97.0000      2.0000
- 1.0   1     c     n         1.4600     72.0000      2.2900
- 1.0   1     n1    cr        1.3200     97.0000      2.0000
- 1.0   1     n1    hn        1.0260     93.0000      2.2800
- 1.0   1     n1    lp        1.0260     93.0000      2.2800
- 1.0   1     c     n1        1.4600     72.0000      2.2900
- 1.0   1     oh    ho        0.9600    104.0000      2.2800
- 1.0   1     oh    lp        0.9600    104.0000      2.2800
- 1.0   1     oh    c         1.4200     96.0000      2.0000
- 1.0   1     o     ho        0.9600     95.0000      2.2800
- 1.0   1     o     lp        0.9600     95.0000      2.2800
- 1.0   1     c'    h         1.1050    108.6000      1.7710
- 1.0   1     c'    o         1.3700    100.0000      2.0000
- 1.0   1     c'    oh        1.3700    100.0000      2.0000
- 1.0   1     c'    o-        1.2500    135.0000      2.0000
- 1.0   1     cp    h         1.0800    116.0000      1.7700
- 1.0   1     cp    cp        1.3400    120.0000      2.0000
- 1.0   1     cp    c         1.5100     76.0000      1.9300
- 1.0   1     cp    oh        1.3700     96.0000      2.0000
- 1.0   1     sh    hs        1.3300     87.5000      1.7700
- 1.0   1     sh    lp        1.3300     87.5000      1.7700
- 1.0   1     c     sh        1.8200     57.0000      2.0000
- 1.0   1     c     s         1.8000     57.0000      2.0000
- 1.0   1     c     s1        1.8000     57.0000      2.0000
- 1.0   1     s     s         2.0000     45.0000      2.0000
- 1.0   1     s1    s1        2.0000     45.0000      2.0000
- 1.0   1     n2    hn        1.0260     88.0000      2.2800
- 1.0   1     n2    lp        1.0260     88.0000      2.2800
- 1.0   1     c     n2        1.4700     68.0000      2.2900
- 1.0   1     n2    c'        1.3200     97.0000      2.0000
- 1.0   1     n2    cr        1.3200     97.0000      2.0000
- 1.0   1     n2    cp        1.3200     97.0000      2.0000
- 1.0   1     n3    hn        1.0260     88.0000      2.2800
- 1.0   1     n3    lp        1.0260     88.0000      2.2800
- 1.0   1     c     n3        1.4700     68.0000      2.2900
- 1.0   1     n4    hn        1.0260     88.0000      2.2800
- 1.0   1     n4    lp        1.0260     88.0000      2.2800
- 1.0   1     c     n4        1.4700     68.0000      2.2900
- 1.0   1     cp    np        1.2600    140.0000      2.0000
- 1.0   1     np    hn        1.0260     93.0000      2.2800
- 1.0   1     np    lp        1.0260     93.0000      2.2800
- 1.0   1     cp    c5        1.3400     70.0000      2.0000
- 1.0   1     c5    h         1.0800    116.0000      1.7700
- 1.0   1     c5    c5        1.3900     70.0000      2.0000
- 1.0   1     c5    c         1.5100     76.0000      1.9300
- 1.0   1     c5    np        1.3800     80.0000      2.0000
- 1.2   3     c5    o         1.3700    105.0000      2.0000
- 1.3   8     c5    op        1.3700    105.0000      2.0000
- 1.2   3     c5    s         1.7300     57.0000      2.0000
- 1.3   6     cs    h         1.0800    121.0000      1.7700
- 1.3   6     cs    c5        1.3630    100.0000      2.0000
- 1.3   6     sp    cs        1.7106     80.0000      2.0000
- 1.0   1     ci    h         1.0800    116.0000      1.7700
- 1.0   1     ci    ci        1.3900     70.0000      2.0000
- 1.0   1     ci    c         1.5100     76.0000      1.9300
- 1.0   1     ci    ni        1.3800     80.0000      2.0000
- 1.0   1     ni    hn        1.0260     93.0000      2.2800
- 1.0   1     ni    lp        1.0260     93.0000      2.2800
- 1.0   1     cp    n         1.4200     70.0000      2.0000
- 1.0   1     o*    h*        0.9600    104.0000      2.2800
- 2.3  25     ospc  hspc      1.0000    104.0000      2.2800
- 2.3  25     otip  htip      0.9570    104.0000      2.2800
- 1.0   1     o*    lp        0.9600    104.0000      2.2800
- 1.0   1     p     oh        1.5700     75.0000      2.0000
- 1.0   1     p     o'        1.5300    140.0000      2.0000
- 1.0   1     p     o         1.6100     61.3000      2.0000
- 1.0   1     p     o-        1.5300    120.0000      2.0000
- 1.0   1     p     h         1.5000     56.0000      2.0000
- 1.0   1     p     lp        1.5000     56.0000      2.0000
- 1.0   1     np    c         1.4750     84.2000      2.0000
- 1.0   1     n=    c         1.4750     84.2000      2.0000
- 2.0  19     n=1   c         1.4750     84.2000      2.0000
- 2.0  19     n=2   c         1.4750     84.2000      2.0000
- 1.0   1     c=    n=        1.2600    140.0000      2.0000
- 2.0  19     c=    n=1       1.2600    140.0000      2.0000
- 2.0  19     c=1   n=        1.2600    140.0000      2.0000
- 1.0   1     cr    n=        1.2600    140.0000      2.0000
- 2.0  19     cr    n=1       1.2600    140.0000      2.0000
- 2.0  19     cr    n=2       1.2600    140.0000      2.0000
- 1.0   1     c=    c'        1.5000     80.7000      2.0000
- 2.0  19     c=1   c'        1.5000     80.7000      2.0000
- 2.0  19     c=2   c'        1.5000     80.7000      2.0000
- 1.0   1     c=    c         1.5000     80.7000      2.0000
- 2.0  19     c=1   c         1.5000     80.7000      2.0000
- 2.0  19     c=2   c         1.5000     80.7000      2.0000
- 1.0   1     c=    c=        1.3300    163.8000      2.0000
- 2.0  19     c=    c=1       1.3300    163.8000      2.0000
- 1.0   1     c=    h         1.0900     90.4000      2.0000
- 2.0  19     c=1   h         1.0900     90.4000      2.0000
- 2.0  19     c=2   h         1.0900     90.4000      2.0000
- 1.0   1     f     c         1.3630    124.0000      2.0000
- 1.0   1     f     lp        1.3630    124.0000      2.0000
- 1.0   1     cl    c         1.7610     78.5000      2.0000
- 1.0   1     cl    lp        1.7610     78.5000      2.0000
- 1.0   1     br    c         1.9200     55.9000      2.0000
- 1.0   1     br    lp        1.9200     55.9000      2.0000
- 1.0   1     f     cp        1.3630    124.0000      2.0000
- 1.0   1     cl    cp        1.7610     78.5000      2.0000
- 1.0   1     br    cp        1.9200     55.9000      2.0000
- 1.0   1     si    c         1.8090     59.5000      2.0000
- 1.0   1     si    h         1.3820     55.6000      2.0000
- 1.0   1     si    o         1.6650     98.2000      2.0000
- 1.3   4     h     h         0.74611   104.207       1.9561
- 1.3   4     d     d         0.74164   106.010       1.9382
- 1.3   4     f     f         1.417      37.5         2.6284
- 1.3   4     cl    cl        1.988      58.066       2.0183
- 1.3   4     br    br        2.290      46.336       1.9469
- 1.3   4     i     i         2.662      36.46        1.8383
- 1.3   4     o     o         1.208     118.86        2.6484
- 1.3   4     nz    nz        1.09758   226.8         2.6829
- 1.3   5     nt    nt        1.09758   226.8         2.6829
- 1.3   7     c'    s'        1.6110    169.3000      1.7361
- 1.8  14     oz    ho        0.9600    104.0000      2.2800
- 1.0   1     sz    o         1.6150     98.2000      2.0000
- 1.8  14     sz    oz        1.6150     98.2000      2.0000
- 1.8  14     sz    oh        1.6350     98.2000      2.0000
- 1.8  14     sz    h         1.3820     55.6000      2.0000
- 1.0   1     sz    c         1.8090     59.5000      2.0000
- 2.1  26     al    c         1.8090     59.5000      2.0000
- 2.1  26     al    h         1.3820     55.6000      2.0000
- 2.1  26     al    o         1.7750     98.2000      2.0000
- 2.1  26     al    oz        1.7750     98.2000      2.0000
- 2.1  26     az    oz        1.7750     98.2000      2.0000
- 2.1  26     az    oh        1.7750     98.2000      2.0000
- 2.1  26     az    h         1.3820     55.6000      2.0000
- 2.1  26     az    c         1.8090     59.5000      2.0000
- 2.1  26     az    o         1.7750     98.2000      2.0000
- 2.1  28     sz    sz        3.0900    392.8000      2.0000
- 2.1  28     sz    az        3.0900    392.8000      2.0000
- 2.1  28     si    al        3.0900    392.8000      2.0000
- 2.1  28     az    az        3.0900    392.8000      2.0000
-
-
-
-#quadratic_bond	cvff 
-
-> E = K2 * (R - R0)^2
-
-!Ver  Ref     I     J          R0         K2    
-!---- ---    ----  ----     -------    -------- 
- 2.3  23     no    o-        1.2178    560.9942
- 2.3  23     no    cp        1.4720    351.2527
- 2.3  23     c'    cp        1.4720    351.2527
- 1.0   1     c     o         1.4250    273.2000
- 1.0   1     c     h         1.1050    340.6175
- 1.0   1     c     c         1.5260    322.7158
- 1.0   1     c     c'        1.5200    283.0924
- 1.0   1     c'    o'        1.2300    615.3220
- 1.0   1     n     hn        1.0260    483.4512
- 1.0   1     n     lp        1.0260    483.4512
- 1.0   1     n     c'        1.3200    388.0000
- 1.0   1     n     cr        1.3200    388.0000
- 1.0   1     c     n         1.4600    377.5752
- 1.0   1     n1    cr        1.3200    388.0000
- 1.0   1     n1    hn        1.0260    483.4512
- 1.0   1     n1    lp        1.0260    483.4512
- 1.0   1     c     n1        1.4600    377.5752
- 1.0   1     oh    ho        0.9600    540.6336
- 1.0   1     oh    lp        0.9600    540.6336
- 1.0   1     oh    c         1.4200    384.0000
- 1.0   1     o     ho        0.9600    493.8480
- 1.0   1     o     lp        0.9600    493.8480
- 1.0   1     c'    h         1.1050    340.6175
- 1.0   1     c'    o         1.3700    400.0000
- 1.0   1     c'    oh        1.3700    400.0000
- 1.0   1     c'    o-        1.2500    540.0000
- 1.0   1     cp    h         1.0800    363.4164
- 1.0   1     cp    cp        1.3400    480.0000
- 1.0   1     cp    c         1.5100    283.0924
- 1.0   1     cp    oh        1.3700    384.0000
- 1.0   1     sh    hs        1.3300    274.1288
- 1.0   1     sh    lp        1.3300    274.1288
- 1.0   1     c     sh        1.8200    228.0000
- 1.0   1     c     s         1.8000    228.0000
- 1.0   1     c     s1        1.8000    228.0000
- 1.0   1     s     s         2.0000    180.0000
- 1.0   1     s1    s1        2.0000    180.0000
- 1.0   1     n2    hn        1.0260    457.4592
- 1.0   1     n2    lp        1.0260    457.4592
- 1.0   1     c     n2        1.4700    356.5988
- 1.0   1     n2    c'        1.3200    388.0000
- 1.0   1     n2    cr        1.3200    388.0000
- 1.0   1     n2    cp        1.3200    388.0000
- 1.0   1     n3    hn        1.0260    457.4592
- 1.0   1     n3    lp        1.0260    457.4592
- 1.0   1     c     n3        1.4700    356.5988
- 1.0   1     n4    hn        1.0260    457.4592
- 1.0   1     n4    lp        1.0260    457.4592
- 1.0   1     c     n4        1.4700    356.5988
- 1.0   1     cp    np        1.2600    560.0000
- 1.0   1     np    hn        1.0260    483.4512
- 1.0   1     np    lp        1.0260    483.4512
- 1.0   1     cp    c5        1.3400    280.0000
- 1.0   1     c5    h         1.0800    363.4164
- 1.0   1     c5    c5        1.3900    280.0000
- 1.0   1     c5    c         1.5100    283.0924
- 1.0   1     c5    np        1.3800    320.0000
- 1.2   3     c5    o         1.3700    420.0000
- 1.3   8     c5    op        1.3700    420.0000
- 1.2   3     c5    s         1.7300    228.0000
- 1.3   6     cs    h         1.0800    379.0809
- 1.3   6     cs    c5        1.3630    400.0000
- 1.3   6     sp    cs        1.7106    320.0000
- 1.0   1     ci    h         1.0800    363.4164
- 1.0   1     ci    ci        1.3900    280.0000
- 1.0   1     ci    c         1.5100    283.0924
- 1.0   1     ci    ni        1.3800    320.0000
- 1.0   1     ni    hn        1.0260    483.4512
- 1.0   1     ni    lp        1.0260    483.4512
- 1.0   1     cp    n         1.4200    280.0000
- 1.0   1     o*    h*        0.9600    540.6336
- 2.3  25     ospc  hspc      1.0000    540.6336
- 2.3  25     otip  htip      0.9570    540.6336
- 1.0   1     o*    lp        0.9600    540.6336
- 1.0   1     p     oh        1.5700    300.0000
- 1.0   1     p     o'        1.5300    560.0000
- 1.0   1     p     o         1.6100    245.2000
- 1.0   1     p     o-        1.5300    480.0000
- 1.0   1     p     h         1.5000    224.0000
- 1.0   1     p     lp        1.5000    224.0000
- 1.0   1     np    c         1.4750    336.8000
- 1.0   1     n=    c         1.4750    336.8000
- 2.0  19     n=1   c         1.4750    336.8000
- 2.0  19     n=2   c         1.4750    336.8000
- 1.0   1     c=    n=        1.2600    560.0000
- 2.0  19     c=    n=1       1.2600    560.0000
- 2.0  19     c=1   n=        1.2600    560.0000
- 1.0   1     cr    n=        1.2600    560.0000
- 2.0  19     cr    n=1       1.2600    560.0000
- 2.0  19     cr    n=2       1.2600    560.0000
- 1.0   1     c=    c'        1.5000    322.8000
- 2.0  19     c=1   c'        1.5000    322.8000
- 2.0  19     c=2   c'        1.5000    322.8000
- 1.0   1     c=    c         1.5000    322.8000
- 2.0  19     c=1   c         1.5000    322.8000
- 2.0  19     c=2   c         1.5000    322.8000
- 1.0   1     c=    c=        1.3300    655.2000
- 2.0  19     c=1   c=        1.3300    655.2000
- 1.0   1     c=    h         1.0900    361.6000
- 2.0  19     c=1   h         1.0900    361.6000
- 2.0  19     c=2   h         1.0900    361.6000
- 1.0   1     f     c         1.3630    496.0000
- 1.0   1     f     lp        1.3630    496.0000
- 1.0   1     cl    c         1.7610    314.0000
- 1.0   1     cl    lp        1.7610    314.0000
- 1.0   1     br    c         1.9200    223.6000
- 1.0   1     br    lp        1.9200    223.6000
- 1.0   1     f     cp        1.3630    496.0000
- 1.0   1     cl    cp        1.7610    314.0000
- 1.0   1     br    cp        1.9200    223.6000
- 1.0   1     si    c         1.8090    238.0000
- 1.0   1     si    h         1.3820    222.4000
- 1.0   1     si    o         1.6650    392.8000
- 1.3   4     h     h         0.74611   398.7500
- 1.3   4     d     d         0.74164   398.2400
- 1.3   4     f     f         1.417     259.0700
- 1.3   4     cl    cl        1.988     236.5500
- 1.3   4     br    br        2.290     175.6400
- 1.3   4     i     i         2.662     123.2100
- 1.3   4     o     o         1.208     833.7200
- 1.3   4     nz    nz        1.09758  1632.5100
- 1.3   5     nt    nt        1.09758  1632.5100
- 1.3   7     c'    s'        1.6110    510.2775
- 1.0   1     sz    c         1.8090    238.0000
- 1.8  14     sz    o         1.6150    392.8000
- 1.8  14     sz    oz        1.6150    392.8000
- 1.8  14     sz    oh        1.6350    392.8000
- 1.8  14     sz    h         1.3820    222.4000
- 1.8  14     oz    ho        0.9600    540.6336
- 2.1  26     al    c         1.8090    392.8000
- 2.1  26     al    h         1.3820    392.8000
- 2.1  26     al    o         1.7750    392.8000
- 2.1  26     al    oz        1.7750    392.8000
- 2.1  26     az    c         1.8090    392.8000
- 2.1  26     az    o         1.7750    392.8000
- 2.1  26     az    oz        1.7750    392.8000
- 2.1  26     az    oh        1.7750    392.8000
- 2.1  26     az    h         1.3820    392.8000
- 2.1  28     sz    f         1.6650    392.8000
- 2.1  28     sz    sz        3.0900    392.8000
- 2.1  28     sz    az        3.0900    392.8000
- 2.1  28     az    az        3.0900    392.8000
- 2.1  28     sz    al        3.0900    392.8000
- 2.1  28     si    al        3.0900    392.8000
-
- 
-#quadratic_angle	cvff 
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver  Ref     I     J     K       Theta0         K2        
-!---- ---    ----  ----  ----    --------     -------
- 2.3  23     cp    cp    c'      120.0000     34.6799
- 2.3  23     cp    c'    o       120.0000     54.4949
- 2.3  23     cp    c'    o'      120.0000     54.4949
- 2.3  23     cp    cp    no      120.0000     34.6799
- 2.3  23     cp    no    o-      120.0000     54.4949
- 2.3  23     o-    no    o-      120.0000    113.5731
- 1.0   1     c     o     c'      109.5000     60.0000
- 1.0   1     h     c     h       106.4000     39.5000
- 1.0   1     h     c     c       110.0000     44.4000
- 1.0   1     c     c     c       110.5000     46.6000
- 1.0   1     c     c'    o'      120.0000     68.0000
- 1.0   1     h     c     c'      109.5000     45.0000
- 1.0   1     c     c     c'      110.5000     46.6000
- 1.0   1     c'    n     hn      115.0000     37.5000
- 1.0   1     c'    n     c       118.0000    111.0000
- 1.0   1     hn    n     c       122.0000     35.0000
- 1.0   1     n     c     c       109.5000     50.0000
- 1.0   1     n     c     h       109.5000     51.5000
- 1.0   1     n     c     c'      109.5000     50.0000
- 1.0   1     c     c'    n       114.1000     53.5000
- 1.0   1     o'    c'    n       120.0000     68.0000
- 1.0   1     c     o     ho      106.0000     58.5000
- 1.0   1     o     c     h       109.5000     57.0000
- 1.0   1     c     c     o       109.5000     70.0000
- 1.0   1     o     c     o       109.5000     70.0000
- 1.0   1     hn    n     hn      125.0000     33.0000
- 1.0   1     o'    c'    o       123.0000    145.0000
- 1.0   1     c     c'    o       110.0000    122.8000
- 1.0   1     c'    o     ho      112.0000     50.0000
- 1.0   1     h     c'    o       110.0000     55.0000
- 1.0   1     h     c'    o'      120.0000     55.0000
- 1.0   1     o-    c'    o-      123.0000    145.0000
- 1.0   1     c     c'    o-      120.0000     68.0000
- 1.0   1     h     c'    o-      120.0000     55.0000
- 1.0   1     c     n     c       120.0000     37.0000
- 1.0   1     h     c'    n       120.0000     45.0000
- 1.0   1     cp    cp    h       120.0000     37.0000
- 1.0   1     cp    cp    cp      120.0000     90.0000
- 1.0   1     h     c     cp      110.0000     44.4000
- 1.0   1     c     cp    cp      120.0000     44.2000
- 1.0   1     c     c     cp      110.5000     46.6000
- 1.0   1     cp    o     ho      109.0000     50.0000
- 1.0   1     o     cp    cp      120.0000     60.0000
- 1.0   1     c     sh    hs       96.0000     48.0000
- 1.0   1     h     c     sh      109.0000     45.0000
- 1.0   1     h     c     s       109.0000     45.0000
- 1.0   1     c     c     sh      109.0000     62.0000
- 1.0   1     c     c     s       109.0000     62.0000
- 1.0   1     c     s     c        99.0000     58.0000
- 1.0   1     c     s     s       109.5000     75.0000
- 1.0   1     h     c     n3      109.5000     57.3000
- 1.0   1     hn    n3    hn      105.5000     36.0000
- 1.0   1     c     n3    c       112.0000     86.3000
- 1.0   1     c     n3    hn      110.0000     41.6000
- 1.0   1     c     c     n3      109.5000     50.0000
- 1.0   1     np    cp    np      134.0000    102.0000
- 1.0   1     cp    cp    np      120.0000     90.0000
- 1.0   1     h     cp    np      120.0000     50.0000
- 1.0   1     cp    np    cp      114.0000     75.1000
- 1.0   1     cp    np    hn      120.0000     27.5000
- 1.0   1     h     cp    c5      120.0000     37.0000
- 1.0   1     cp    cp    c5      120.0000     90.0000
- 1.0   1     cp    c5    c5      120.0000     90.0000
- 1.0   1     c5    c5    h       120.0000     37.0000
- 1.0   1     c5    c5    c5      120.0000     90.0000
- 1.0   1     h     c     c5      110.0000     44.4000
- 1.0   1     c     c5    c5      120.0000     44.2000
- 1.0   1     c     c     c5      110.5000     46.6000
- 1.0   1     np    c5    np      134.0000    102.0000
- 1.0   1     c5    c5    np      120.0000     90.0000
- 1.0   1     cp    c5    np      120.0000     90.0000
- 1.0   1     h     c5    np      120.0000     40.0000
- 1.0   1     c5    np    c5      114.0000     75.1000
- 1.0   1     c5    np    hn      120.0000     27.5000
- 1.0   1     c     c5    np      120.0000     50.0000
- 1.0   1     n     c'    n       120.0000    102.0000
- 1.0   1     cp    o     c       109.5000     50.0000
- 1.0   1     np    cp    n       120.0000    102.0000
- 1.0   1     cp    cp    n       120.0000    102.0000
- 1.0   1     hn    n     cp      115.0000     37.5000
- 1.0   1     n3    c     c'      109.5000     50.0000
- 1.0   1     cp    c     cp      110.5000     46.6000
- 1.0   1     c     o     c       109.5000     60.0000
- 1.0   1     h*    o*    h*      104.5000     50.0000
- 2.3  25     hspc  ospc  hspc    109.4700     50.0000
- 2.3  25     htip  otip  htip    104.5200     50.0000
- 1.0   1     p     o     c       120.0000     72.0000
- 1.0   1     p     o     p       120.0000     72.0000
- 1.0   1     o     p     o       109.5000    110.0000
- 1.0   1     o'    p     o       109.5000    110.0000
- 1.0   1     o'    p     o'      109.5000    110.0000
- 1.0   1     o-    p     o-      109.5000    110.0000
- 1.0   1     o     p     o-      109.5000    110.0000
- 1.0   1     h     p     o-      109.5000     80.0000
- 1.0   1     c5    np    c       128.8000     70.0000
- 1.0   1     np    c     o       109.5000     80.0000
- 1.0   1     np    c     h       109.5000     80.0000
- 1.0   1     np    c     c       109.5000     80.0000
- 1.0   1     c=    c'    n       114.1000     53.5000
- 2.0  19     c=1   c'    n       114.1000     53.5000
- 2.0  19     c=2   c'    n       114.1000     53.5000
- 1.0   1     c'    c=    c=      122.3000     36.2000
- 2.0  19     c'    c=1   c=      122.3000     36.2000
- 2.0  19     c'    c=2   c=      122.3000     36.2000
- 2.0  19     c'    c=    c=1     122.3000     36.2000
- 2.0  19     c'    c=1   c=1     122.3000     36.2000
- 2.0  19     c'    c=2   c=1     122.3000     36.2000
- 2.0  19     c'    c=    c=2     122.3000     36.2000
- 2.0  19     c'    c=1   c=2     122.3000     36.2000
- 2.0  19     c'    c=2   c=2     122.3000     36.2000
- 1.0   1     c     c=    c=      122.3000     36.2000
- 2.0  19     c     c=1   c=      122.3000     36.2000
- 2.0  19     c     c=2   c=      122.3000     36.2000
- 2.0  19     c     c=    c=1     122.3000     36.2000
- 2.0  19     c     c=1   c=1     122.3000     36.2000
- 2.0  19     c     c=2   c=1     122.3000     36.2000
- 2.0  19     c     c=    c=2     122.3000     36.2000
- 2.0  19     c     c=1   c=2     122.3000     36.2000
- 2.0  19     c     c=2   c=2     122.3000     36.2000
- 1.0   1     c     c=    h       120.0000     37.5000
- 2.0  19     c     c=1   h       120.0000     37.5000
- 2.0  19     c     c=2   h       120.0000     37.5000
- 1.0   1     c=    c     c=      110.5000     46.6000
- 2.0  19     c=1   c     c=      110.5000     46.6000
- 2.0  19     c=2   c     c=      110.5000     46.6000
- 2.0  19     c=1   c     c=1     110.5000     46.6000
- 2.0  19     c=1   c     c=2     110.5000     46.6000
- 2.0  19     c=2   c     c=2     110.5000     46.6000
- 1.0   1     c'    c     c=      110.5000     46.6000
- 2.0  19     c'    c     c=1     110.5000     46.6000
- 2.0  19     c'    c     c=2     110.5000     46.6000
- 1.0   1     h     c     c=      110.0000     44.4000
- 2.0  19     h     c     c=1     110.0000     44.4000
- 2.0  19     h     c     c=2     110.0000     44.4000
- 1.0   1     c=    c=    h       121.2000     33.8000
- 2.0  19     c=1   c=    h       121.2000     33.8000
- 2.0  19     c=2   c=    h       121.2000     33.8000
- 2.0  19     c=    c=1   h       121.2000     33.8000
- 2.0  19     c=1   c=1   h       121.2000     33.8000
- 2.0  19     c=2   c=1   h       121.2000     33.8000
- 2.0  19     c=    c=2   h       121.2000     33.8000
- 2.0  19     c=1   c=2   h       121.2000     33.8000
- 2.0  19     c=2   c=2   h       121.2000     33.8000
- 1.0   1     c=    c=    np      120.0000     90.0000
- 2.0  19     c=1   c=    np      120.0000     90.0000
- 2.0  19     c=2   c=    np      120.0000     90.0000
- 2.0  19     c=    c=1   np      120.0000     90.0000
- 2.0  19     c=1   c=1   np      120.0000     90.0000
- 2.0  19     c=2   c=1   np      120.0000     90.0000
- 2.0  19     c=    c=2   np      120.0000     90.0000
- 2.0  19     c=1   c=2   np      120.0000     90.0000
- 2.0  19     c=2   c=2   np      120.0000     90.0000
- 1.0   1     c=    np    c=      114.0000     75.1000
- 2.0  19     c=1   np    c=      114.0000     75.1000
- 2.0  19     c=2   np    c=      114.0000     75.1000
- 2.0  19     c=1   np    c=1     114.0000     75.1000
- 2.0  19     c=1   np    c=2     114.0000     75.1000
- 2.0  19     c=2   np    c=2     114.0000     75.1000
- 1.0   1     o'    c'    c=      120.0000     50.0000
- 2.0  19     o'    c'    c=1     120.0000     50.0000
- 2.0  19     o'    c'    c=2     120.0000     50.0000
- 1.0   1     c     c=    c'      120.0000     50.0000
- 2.0  19     c     c=1   c'      120.0000     50.0000
- 2.0  19     c     c=2   c'      120.0000     50.0000
- 1.0   1     h     c=    np      120.0000     40.0000
- 2.0  19     h     c=1   np      120.0000     40.0000
- 2.0  19     h     c=2   np      120.0000     40.0000
- 1.0   1     c     np    c=      120.0000     50.0000
- 2.0  19     c     np    c=1     120.0000     50.0000
- 2.0  19     c     np    c=2     120.0000     50.0000
- 1.0   1     cp    np    c5      114.0000     75.1000
- 1.0   1     c5    cp    np      120.0000     90.0000
- 1.0   1     c5    cp    n       120.0000    102.0000
- 1.0   1     f     c     c       107.8000     99.0000
- 1.0   1     f     c     h       107.1000     62.0000
- 1.0   1     cl    c     c       107.8000     85.0000
- 1.0   1     cl    c     h       107.1000     67.0000
- 1.0   1     br    c     c       107.8000     96.0000
- 1.0   1     br    c     h       107.1000     56.0000
- 1.0   1     f     cp    cp      120.0000     99.0000
- 1.0   1     cl    cp    cp      120.0000     85.0000
- 1.0   1     br    cp    cp      120.0000     96.0000
- 1.0   1     si    c     h       112.3000     34.6000
- 1.0   1     c     si    c       113.5000     44.4000
- 1.0   1     c     si    h       109.1000     32.7000
- 1.0   1     h     si    h       112.0000     31.8000
- 1.0   1     si    c     si      122.5000     42.2000
- 1.0   1     c     si    o       117.3000     44.1000
- 1.0   1     o     si    h       113.4000     33.3000
- 1.0   1     si    o     si      149.8000     31.1000
- 1.0   1     o     si    o       113.1000     42.3000
- 1.0   1     si    o     c       124.1000     56.4000
- 1.3   5     nt    nt    cp      180.0        50.0
- 1.3   5     nt    nt    c       180.0        50.0
- 1.3   6     cs    c5    c5      112.7000     70.0000
- 1.3   6     cs    c5    h       124.0000     30.0000
- 1.3   6     c5    cs    h       124.0000     30.0000
- 1.3   6     cs    sp    cs       92.5670    126.5060
- 1.3   6     sp    cs    c5      111.0390     88.7595
- 1.3   6     sp    cs    h       119.9000     30.2723
- 1.3   7     s'    c'    h       121.6300     40.9360
- 1.3   7     h     c'    h       117.0200     26.3900
- 1.3   7     c     c'    c       120.0000     40.0000
- 1.3   7     s'    c'    c       120.0000     40.0000
- 1.3   8     c5    op    c5      120.0000     75.0000
- 1.8  14     sz    oz    sz      149.8000     31.1000
- 1.8  14     oz    sz    oz      109.4700    100.3000
- 1.8  14     oz    sz    h       113.4000     33.3000
- 1.8  14     sz    oz    ho      113.4000     33.3000
- 1.8  14     az    oz    ho      113.4000     33.3000
- 1.8  14     h     sz    h       112.0000     31.8000
- 2.1  26     al    oz    al      149.8000     31.1000
- 2.1  26     oz    al    oz      109.4700    100.3000
- 2.1  26     oz    al    h       113.4000     33.3000
- 2.1  26     h     al    h       112.0000     31.8000
- 2.1  26     az    oz    az      149.8000     31.1000
- 2.1  26     oz    az    oz      109.4700    100.3000
- 2.1  26     oz    az    h       113.4000     33.3000
- 2.1  26     h     az    h       112.0000     31.8000
- 2.1  26     o     al    o       113.1000     42.3000
- 2.1  26     o     al    h       113.4000     33.3000
- 2.1  26     al    oz    sz      149.8000     31.1000
- 2.1  26     o     az    o       109.4700     42.3000
- 2.1  26     o     az    h       113.4000     33.3000
- 2.1  28     f     sz    oz      113.1000     42.3000
- 2.1  28     sz    f     sz      113.1000     42.3000
- 2.1  28     f     sz    sz      113.1000     42.3000
- 2.1  28     f     sz    f       113.1000     42.3000
- 2.1  28     sz    sz    sz      109.4700      5.0000
- 2.1  28     sz    az    sz      109.4700      5.0000
- 2.1  28     az    sz    sz      109.4700      5.0000
- 2.1  28     si    si    si      109.4700      5.0000
- 2.1  28     si    al    si      109.4700      5.0000
- 2.1  28     al    si    si      109.4700      5.0000
-
-
-#bond-bond	cvff 
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver  Ref     I     J     K       K(b,b')
-!---- ---    ----  ----  ----     -------
- 1.0   1     c     o     c'        0.0000
- 1.0   1     h     c     h         0.0000
- 1.0   1     h     c     c         0.0000
- 1.0   1     c     c     c        28.5000
- 1.0   1     c     c'    o'       25.0000
- 1.0   1     h     c     c'        2.0000
- 1.0   1     c     c     c'       28.5000
- 1.0   1     c'    n     hn        2.0000
- 1.0   1     c'    n     c        25.3000
- 1.0   1     hn    n     c         2.0000
- 1.0   1     n     c     c        25.0000
- 1.0   1     n     c     h         2.0000
- 1.0   1     n     c     c'       25.0000
- 1.0   1     c     c'    n        45.9000
- 1.0   1     o'    c'    n        10.0000
- 1.0   1     c     o     ho        0.0000
- 1.0   1     o     c     h         0.0000
- 1.0   1     c     c     o        25.0000
- 1.0   1     o     c     o        25.0000
- 1.0   1     hn    n     hn       10.0000
- 1.0   1     o'    c'    o         0.0000
- 1.0   1     c     c'    o         0.0000
- 1.0   1     c'    o     ho        0.0000
- 1.0   1     h     c'    o         0.0000
- 1.0   1     h     c'    o'       25.0000
- 1.0   1     o-    c'    o-       50.0000
- 1.0   1     c     c'    o-       50.0000
- 1.0   1     h     c'    o-       50.0000
- 1.0   1     c     n     c        50.0000
- 1.0   1     h     c'    n         0.0000
- 1.0   1     cp    cp    h       -16.0000
- 1.0   1     cp    cp    cp       45.0000
- 1.0   1     h     c     cp        0.0000
- 1.0   1     c     cp    cp        0.0000
- 1.0   1     c     c     cp       28.5000
- 1.0   1     cp    o     ho        0.0000
- 1.0   1     o     cp    cp       50.0000
- 1.0   1     c     sh    hs        0.0000
- 1.0   1     h     c     sh        0.0000
- 1.0   1     h     c     s         0.0000
- 1.0   1     c     c     sh        2.0000
- 1.0   1     c     c     s         2.0000
- 1.0   1     c     s     c         0.0000
- 1.0   1     c     s     s         0.0000
- 1.0   1     h     c     n3        0.0000
- 1.0   1     hn    n3    hn        0.0000
- 1.0   1     c     n3    c         0.0000
- 1.0   1     c     n3    hn        0.0000
- 1.0   1     c     c     n3        0.0000
- 1.0   1     np    cp    np        0.0000
- 1.0   1     cp    cp    np        0.0000
- 1.0   1     h     cp    np        0.0000
- 1.0   1     cp    np    cp        0.0000
- 1.0   1     cp    np    hn        0.0000
- 1.0   1     h     cp    c5      -16.0000
- 1.0   1     cp    cp    c5       45.0000
- 1.0   1     cp    c5    c5        0.0000
- 1.0   1     c5    c5    h       -16.0000
- 1.0   1     c5    c5    c5        0.0000
- 1.0   1     h     c     c5        0.0000
- 1.0   1     c     c5    c5        0.0000
- 1.0   1     c     c     c5       28.5000
- 1.0   1     np    c5    np        0.0000
- 1.0   1     c5    c5    np        0.0000
- 1.0   1     cp    c5    np        0.0000
- 1.0   1     h     c5    np        0.0000
- 1.0   1     c5    np    c5        0.0000
- 1.0   1     c5    np    hn        0.0000
- 1.0   1     c     c5    np        0.0000
- 1.0   1     n     c'    n         0.0000
- 1.0   1     cp    o     c         0.0000
- 1.0   1     np    cp    n         0.0000
- 1.0   1     cp    cp    n         0.0000
- 1.0   1     hn    n     cp        2.0000
- 1.0   1     n3    c     c'       25.0000
- 1.0   1     cp    c     cp       28.5000
- 1.0   1     c     o     c         0.0000
- 1.0   1     h*    o*    h*      -14.5000
- 1.0   1     p     o     c         0.0000
- 1.0   1     p     o     p         0.0000
- 1.0   1     o     p     o        80.0000
- 1.0   1     o'    p     o        40.0000
- 1.0   1     o'    p     o'       40.0000
- 1.0   1     o-    p     o-       40.0000
- 1.0   1     o     p     o-       40.0000
- 1.0   1     h     p     o-        0.0000
- 1.0   1     c5    np    c         0.0000
- 1.0   1     np    c     o         0.0000
- 1.0   1     np    c     h         0.0000
- 1.0   1     np    c     c         0.0000
- 1.0   1     c=    c'    n        45.9000
- 2.0  19     c=1   c'    n        45.9000
- 2.0  19     c=2   c'    n        45.9000
- 1.0   1     c'    c=    c=       28.5000
- 2.0  19     c'    c=1   c=       28.5000
- 2.0  19     c'    c=2   c=       28.5000
- 2.0  19     c'    c=    c=1      28.5000
- 2.0  19     c'    c=1   c=1      28.5000
- 2.0  19     c'    c=2   c=1      28.5000
- 2.0  19     c'    c=    c=2      28.5000
- 2.0  19     c'    c=1   c=2      28.5000
- 2.0  19     c'    c=2   c=2      28.5000
- 1.0   1     c     c=    c=       28.5000
- 2.0  19     c     c=1   c=       28.5000
- 2.0  19     c     c=2   c=       28.5000
- 2.0  19     c     c=    c=1      28.5000
- 2.0  19     c     c=1   c=1      28.5000
- 2.0  19     c     c=2   c=1      28.5000
- 2.0  19     c     c=    c=2      28.5000
- 2.0  19     c     c=1   c=2      28.5000
- 2.0  19     c     c=2   c=2      28.5000
- 1.0   1     c     c=    h         0.0000
- 2.0  19     c     c=1   h         0.0000
- 2.0  19     c     c=2   h         0.0000
- 1.0   1     c=    c     c=       28.5000
- 2.0  19     c=1   c     c=       28.5000
- 2.0  19     c=2   c     c=       28.5000
- 2.0  19     c=1   c     c=1      28.5000
- 2.0  19     c=1   c     c=2      28.5000
- 2.0  19     c=2   c     c=2      28.5000
- 1.0   1     c'    c     c=       28.5000
- 2.0  19     c'    c     c=1      28.5000
- 2.0  19     c'    c     c=2      28.5000
- 1.0   1     h     c     c=        0.0000
- 2.0  19     h     c     c=1       0.0000
- 2.0  19     h     c     c=2       0.0000
- 1.0   1     c=    c=    h         0.0000
- 2.0  19     c=1   c=    h         0.0000
- 2.0  19     c=2   c=    h         0.0000
- 2.0  19     c=    c=1   h         0.0000
- 2.0  19     c=1   c=1   h         0.0000
- 2.0  19     c=2   c=1   h         0.0000
- 2.0  19     c=    c=2   h         0.0000
- 2.0  19     c=1   c=2   h         0.0000
- 2.0  19     c=2   c=2   h         0.0000
- 1.0   1     c=    c=    np        0.0000
- 2.0  19     c=1   c=    np        0.0000
- 2.0  19     c=2   c=    np        0.0000
- 2.0  19     c=    c=1   np        0.0000
- 2.0  19     c=1   c=1   np        0.0000
- 2.0  19     c=2   c=1   np        0.0000
- 2.0  19     c=    c=2   np        0.0000
- 2.0  19     c=1   c=2   np        0.0000
- 2.0  19     c=2   c=2   np        0.0000
- 1.0   1     c=    np    c=        0.0000
- 2.0  19     c=1   np    c=        0.0000
- 2.0  19     c=2   np    c=        0.0000
- 2.0  19     c=1   np    c=1       0.0000
- 2.0  19     c=1   np    c=2       0.0000
- 2.0  19     c=2   np    c=2       0.0000
- 1.0   1     o'    c'    c=        0.0000
- 2.0  19     o'    c'    c=1       0.0000
- 2.0  19     o'    c'    c=2       0.0000
- 1.0   1     c     c=    c'        0.0000
- 2.0  19     c     c=1   c'        0.0000
- 2.0  19     c     c=2   c'        0.0000
- 1.0   1     h     c=    np        0.0000
- 2.0  19     h     c=1   np        0.0000
- 2.0  19     h     c=2   np        0.0000
- 1.0   1     c     np    c=        0.0000
- 2.0  19     c     np    c=1       0.0000
- 2.0  19     c     np    c=2       0.0000
- 1.0   1     cp    np    c5        0.0000
- 1.0   1     c5    cp    np        0.0000
- 1.0   1     c5    cp    n         0.0000
- 1.0   1     f     c     c         0.0000
- 1.0   1     f     c     h         0.0000
- 1.0   1     cl    c     c         0.0000
- 1.0   1     cl    c     h         0.0000
- 1.0   1     br    c     c         0.0000
- 1.0   1     br    c     h         0.0000
- 1.0   1     f     cp    cp        0.0000
- 1.0   1     cl    cp    cp        0.0000
- 1.0   1     br    cp    cp        0.0000
- 1.0   1     si    c     h        23.8000
- 1.0   1     c     si    c        12.2000
- 1.0   1     c     si    h         6.7000
- 1.0   1     h     si    h        17.4000
- 1.0   1     si    c     si       12.2000
- 1.0   1     c     si    o        42.0000
- 1.0   1     o     si    h        27.9000
- 1.0   1     si    o     si       71.3000
- 1.0   1     o     si    o        71.3000
- 1.0   1     si    o     c        77.1000
- 1.3   6     cs    c5    c5        0.0000
- 1.3   6     cs    c5    h       -16.0000
- 1.3   6     c5    cs    h       -16.0000
- 1.3   6     cs    sp    cs        0.0000
- 1.3   6     sp    cs    c5        0.0000
- 1.3   6     sp    cs    h         0.0000
- 1.8  14     h     sz    h        17.4000
- 1.8  14     sz    oz    sz       71.3000
- 1.8  14     oz    sz    oz       71.3000
- 1.8  14     oz    sz    h        27.9000
- 
-#bond-angle	cvff 
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
-!---- ---    ----  ----  ----     ---------- -----------
- 1.0   1     c     o     c'       57.0000     57.0000
- 1.0   1     h     c     h         0.0000
- 1.0   1     h     c     c        12.6000     38.4000
- 1.0   1     c     c     c        60.2000
- 1.0   1     c     c'    o'       30.0000      2.0000
- 1.0   1     h     c     c'        2.0000     38.4000
- 1.0   1     c     c     c'       60.2000     60.2000
- 1.0   1     c'    n     hn       23.3000      2.0000
- 1.0   1     c'    n     c        30.0000     31.5000
- 1.0   1     hn    n     c         2.0000     23.3000
- 1.0   1     n     c     c        35.0000     35.0000
- 1.0   1     n     c     h        40.0000      2.0000
- 1.0   1     n     c     c'       35.0000     35.0000
- 1.0   1     c     c'    n        31.5000      2.0000
- 1.0   1     o'    c'    n         2.0000      2.0000
- 1.0   1     c     o     ho       57.0000      0.0000
- 1.0   1     o     c     h        64.4000      0.0000
- 1.0   1     c     c     o         0.0000      0.0000
- 1.0   1     o     c     o         0.0000
- 1.0   1     hn    n     hn        2.0000
- 1.0   1     o'    c'    o         0.0000      0.0000
- 1.0   1     c     c'    o         0.0000      0.0000
- 1.0   1     c'    o     ho        0.0000      0.0000
- 1.0   1     h     c'    o         0.0000      0.0000
- 1.0   1     h     c'    o'        2.0000     30.0000
- 1.0   1     o-    c'    o-        0.0000
- 1.0   1     c     c'    o-        0.0000     30.0000
- 1.0   1     h     c'    o-        0.0000     30.0000
- 1.0   1     c     n     c        50.0000
- 1.0   1     h     c'    n         0.0000      0.0000
- 1.0   1     cp    cp    h        50.0000      0.0000
- 1.0   1     cp    cp    cp      -50.0000
- 1.0   1     h     c     cp       12.6000     38.4000
- 1.0   1     c     cp    cp      -50.0000    -50.0000
- 1.0   1     c     c     cp       60.2000     60.2000
- 1.0   1     cp    o     ho        0.0000      0.0000
- 1.0   1     o     cp    cp        0.0000      0.0000
- 1.0   1     c     sh    hs        0.0000      0.0000
- 1.0   1     h     c     sh        0.0000      0.0000
- 1.0   1     h     c     s         0.0000      0.0000
- 1.0   1     c     c     sh       50.0000     50.0000
- 1.0   1     c     c     s        50.0000     50.0000
- 1.0   1     c     s     c         0.0000
- 1.0   1     c     s     s         0.0000      0.0000
- 1.0   1     h     c     n3        0.0000      0.0000
- 1.0   1     hn    n3    hn        0.0000
- 1.0   1     c     n3    c         0.0000
- 1.0   1     c     n3    hn        0.0000      0.0000
- 1.0   1     c     c     n3        0.0000      0.0000
- 1.0   1     np    cp    np        0.0000
- 1.0   1     cp    cp    np        0.0000      0.0000
- 1.0   1     h     cp    np        0.0000     50.0000
- 1.0   1     cp    np    cp        0.0000
- 1.0   1     cp    np    hn        0.0000      0.0000
- 1.0   1     h     cp    c5        0.0000     50.0000
- 1.0   1     cp    cp    c5      -50.0000    -50.0000
- 1.0   1     cp    c5    c5        0.0000      0.0000
- 1.0   1     c5    c5    h        50.0000      0.0000
- 1.0   1     c5    c5    c5        0.0000
- 1.0   1     h     c     c5       12.6000     38.4000
- 1.0   1     c     c5    c5      -50.0000    -50.0000
- 1.0   1     c     c     c5       60.2000     60.2000
- 1.0   1     np    c5    np        0.0000
- 1.0   1     c5    c5    np        0.0000      0.0000
- 1.0   1     cp    c5    np        0.0000      0.0000
- 1.0   1     h     c5    np        0.0000     50.0000
- 1.0   1     c5    np    c5        0.0000
- 1.0   1     c5    np    hn        0.0000      0.0000
- 1.0   1     c     c5    np        0.0000      0.0000
- 1.0   1     n     c'    n         0.0000
- 1.0   1     cp    o     c         0.0000      0.0000
- 1.0   1     np    cp    n         0.0000      0.0000
- 1.0   1     cp    cp    n         0.0000      0.0000
- 1.0   1     hn    n     cp        2.0000     23.3000
- 1.0   1     n3    c     c'       35.0000     35.0000
- 1.0   1     cp    c     cp       60.2000
- 1.0   1     c     o     c        57.0000
- 1.0   1     h*    o*    h*       31.3000
- 1.0   1     p     o     c         0.0000      0.0000
- 1.0   1     p     o     p         0.0000
- 1.0   1     o     p     o         0.0000
- 1.0   1     o'    p     o         0.0000      0.0000
- 1.0   1     o'    p     o'        0.0000
- 1.0   1     o-    p     o-        0.0000
- 1.0   1     o     p     o-        0.0000      0.0000
- 1.0   1     h     p     o-        0.0000     60.0000
- 1.0   1     c5    np    c         0.0000      0.0000
- 1.0   1     np    c     o         0.0000      0.0000
- 1.0   1     np    c     h         0.0000      0.0000
- 1.0   1     np    c     c         0.0000      0.0000
- 1.0   1     c=    c'    n        31.5000      2.0000
- 2.0  19     c=1   c'    n        31.5000      2.0000
- 2.0  19     c=2   c'    n        31.5000      2.0000
- 1.0   1     c'    c=    c=       60.2000     60.2000
- 2.0  19     c'    c=1   c=       60.2000     60.2000
- 2.0  19     c'    c=2   c=       60.2000     60.2000
- 2.0  19     c'    c=    c=1      60.2000     60.2000
- 2.0  19     c'    c=1   c=1      60.2000     60.2000
- 2.0  19     c'    c=2   c=1      60.2000     60.2000
- 2.0  19     c'    c=    c=2      60.2000     60.2000
- 2.0  19     c'    c=1   c=2      60.2000     60.2000
- 2.0  19     c'    c=2   c=2      60.2000     60.2000
- 1.0   1     c     c=    c=       60.2000     60.2000
- 2.0  19     c     c=1   c=       60.2000     60.2000
- 2.0  19     c     c=2   c=       60.2000     60.2000
- 2.0  19     c     c=    c=1      60.2000     60.2000
- 2.0  19     c     c=1   c=1      60.2000     60.2000
- 2.0  19     c     c=2   c=1      60.2000     60.2000
- 2.0  19     c     c=    c=2      60.2000     60.2000
- 2.0  19     c     c=1   c=2      60.2000     60.2000
- 2.0  19     c     c=2   c=2      60.2000     60.2000
- 1.0   1     c     c=    h         0.0000     38.4000
- 2.0  19     c     c=1   h         0.0000     38.4000
- 2.0  19     c     c=2   h         0.0000     38.4000
- 1.0   1     c=    c     c=       60.2000     
- 2.0  19     c=1   c     c=       60.2000     60.2000
- 2.0  19     c=2   c     c=       60.2000     60.2000
- 2.0  19     c=1   c     c=1      60.2000    
- 2.0  19     c=1   c     c=2      60.2000     60.2000
- 2.0  19     c=2   c     c=2      60.2000  
- 1.0   1     c'    c     c=       60.2000     60.2000
- 2.0  19     c'    c     c=1      60.2000     60.2000
- 2.0  19     c'    c     c=2      60.2000     60.2000
- 1.0   1     h     c     c=       12.6000     38.4000
- 2.0  19     h     c     c=1      12.6000     38.4000
- 2.0  19     h     c     c=2      12.6000     38.4000
- 1.0   1     c=    c=    h        38.4000      0.0000
- 2.0  19     c=1   c=    h        38.4000      0.0000
- 2.0  19     c=2   c=    h        38.4000      0.0000
- 2.0  19     c=    c=1   h        38.4000      0.0000
- 2.0  19     c=1   c=1   h        38.4000      0.0000
- 2.0  19     c=2   c=1   h        38.4000      0.0000
- 2.0  19     c=    c=2   h        38.4000      0.0000
- 2.0  19     c=1   c=2   h        38.4000      0.0000
- 2.0  19     c=2   c=2   h        38.4000      0.0000
- 2.0  19     c=    c=    np        0.0000      0.0000
- 2.0  19     c=1   c=    np        0.0000      0.0000
- 2.0  19     c=2   c=    np        0.0000      0.0000
- 2.0  19     c=    c=1   np        0.0000      0.0000
- 2.0  19     c=1   c=1   np        0.0000      0.0000
- 2.0  19     c=2   c=1   np        0.0000      0.0000
- 1.0   1     c=    c=2   np        0.0000      0.0000
- 2.0  19     c=1   c=2   np        0.0000      0.0000
- 2.0  19     c=2   c=2   np        0.0000      0.0000
- 1.0   1     c=    np    c=        0.0000
- 2.0  19     c=1   np    c=        0.0000      0.0000
- 2.0  19     c=2   np    c=        0.0000      0.0000 
- 2.0  19     c=1   np    c=1       0.0000
- 2.0  19     c=1   np    c=2       0.0000      0.0000
- 2.0  19     c=2   np    c=2       0.0000
- 1.0   1     o'    c'    c=        0.0000      0.0000
- 2.0  19     o'    c'    c=1       0.0000      0.0000
- 2.0  19     o'    c'    c=2       0.0000      0.0000
- 1.0   1     c     c=    c'        0.0000      0.0000
- 2.0  19     c     c=1   c'        0.0000      0.0000
- 2.0  19     c     c=2   c'        0.0000      0.0000
- 1.0   1     h     c=    np        0.0000     50.0000
- 2.0  19     h     c=1   np        0.0000     50.0000
- 2.0  19     h     c=2   np        0.0000     50.0000
- 1.0   1     c     np    c=        0.0000      0.0000
- 2.0  19     c     np    c=1       0.0000      0.0000
- 2.0  19     c     np    c=2       0.0000      0.0000
- 1.0   1     cp    np    c5        0.0000      0.0000
- 1.0   1     c5    cp    np        0.0000      0.0000
- 1.0   1     c5    cp    n         0.0000      0.0000
- 1.0   1     f     c     c         0.0000      0.0000
- 1.0   1     f     c     h         0.0000      0.0000
- 1.0   1     cl    c     c         0.0000      0.0000
- 1.0   1     cl    c     h         0.0000      0.0000
- 1.0   1     br    c     c         0.0000      0.0000
- 1.0   1     br    c     h         0.0000      0.0000
- 1.0   1     f     cp    cp        0.0000      0.0000
- 1.0   1     cl    cp    cp        0.0000      0.0000
- 1.0   1     br    cp    cp        0.0000      0.0000
- 1.0   1     si    c     h        24.5000     16.2000
- 1.0   1     c     si    c         1.3000
- 1.0   1     c     si    h         1.9000     -4.1000
- 1.0   1     h     si    h         4.2000
- 1.0   1     si    c     si       20.0000
- 1.0   1     c     si    o       -19.0000     45.0000
- 1.0   1     o     si    h         0.0000     -6.4000
- 1.0   1     si    o     si       19.0000
- 1.0   1     o     si    o        11.0000
- 1.0   1     si    o     c        80.0000     62.0000
- 1.3   6     cs    c5    c5        0.0000      0.0000
- 1.3   6     cs    c5    h        50.0000      0.0000
- 1.3   6     c5    cs    h        50.0000      0.0000
- 1.3   6     cs    sp    cs        0.0000
- 1.3   6     sp    cs    c5        0.0000      0.0000
- 1.3   6     sp    cs    h         0.0000      0.0000
- 1.8  14     h     sz    h         4.2000
- 1.8  14     sz    oz    sz       19.0000
- 1.8  14     oz    sz    oz       11.0000
- 1.8  14     oz    sz    h         0.0000     -6.4000
-
-#torsion_1	cvff 
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver  Ref     I     J     K     L           Kphi        n           Phi0
-!---- ---    ----  ----  ----  ----      -------      ------     -------
- 2.3  23     *     cp    no    *         10.0000        2       180.0000
- 1.0   1     *     cp    c'    *         10.0000        2       180.0000
- 1.0   1     *     c     c     *          1.4225        3         0.0000
- 1.0   1     *     c     c'    *          0.0000        0         0.0000
- 1.0   1     *     c     n     *          0.0000        0         0.0000
- 1.0   1     *     c     o     *          0.3900        3         0.0000
- 1.0   1     *     c     of    *          0.3900        3         0.0000
- 1.0   1     *     c'    n2    *          6.0000        2       180.0000
- 1.0   1     *     cr    n2    *         13.6000        2       180.0000
- 1.0   1     *     n     cr    *         13.6000        2       180.0000
- 1.0   1     *     c'    o     *          4.5000        2       180.0000
- 1.0   1     *     cp    cp    *         12.0000        2       180.0000
- 1.0   1     *     cp    c     *          0.0000        2         0.0000
- 1.9  17    cp     cp    c    cp          0.6750        4         0.0000
- 1.0   1     *     ct    ct    *          0.0000        0         0.0000
- 1.0   1     *     c     ct    *          0.0000        0         0.0000
- 1.0   1     *     c'    ct    *          0.0000        0         0.0000
- 1.0   1     *     o     ct    *          0.0000        0         0.0000
- 1.0   1     *     n     ct    *          0.0000        0         0.0000
- 1.0   1     *     s     ct    *          0.0000        0         0.0000
- 1.0   1     *     cp    ct    *          0.0000        0         0.0000
- 1.0   1     *     ct    nt    *          0.0000        0         0.0000
- 1.3   5     *     c     nt    *          0.0000        0         0.0000
- 1.3   5     *     c'    nt    *          0.0000        0         0.0000
- 1.3   5     *     o     nt    *          0.0000        0         0.0000
- 1.3   5     *     n     nt    *          0.0000        0         0.0000
- 1.3   5     *     s     nt    *          0.0000        0         0.0000
- 1.3   5     *     cp    nt    *          0.0000        0         0.0000
- 1.0   1     *     cp    o     *          1.5000        2       180.0000
- 1.9  16    cp     cp    o     c          1.8000        2       180.0000
- 1.0   1     *     cp    of    *          3.5000        2       180.0000
- 1.0   1     *     c     sh    *          0.4200        3         0.0000
- 1.0   1     *     c     s     *          0.4200        3         0.0000
- 1.0   1     *     s     s     *          5.5000        2         0.0000
- 1.0   1     *     n3    c     *          0.8000        3         0.0000
- 1.0   1     *     n2    c     *          0.0000        0         0.0000
- 1.0   1     *     cp    np    *          4.0000        2       180.0000
- 1.0   1     *     cp    n2    *         10.0000        2       180.0000
- 1.0   1     *     cp    n     *         10.0000        2       180.0000
- 1.0   1     *     p     o     *          0.7500        3         0.0000
- 1.0   1     *     c=    np    *          4.0000        2       180.0000
- 2.0  19     *     c=1   np    *          4.0000        2       180.0000
- 2.0  19     *     c=2   np    *          4.0000        2       180.0000
- 1.0   1     *     c=    c=    *         16.3000        2       180.0000
- 2.0  19     *     c=1   c=    *         16.3000        2       180.0000
- 2.0  19     *     c=2   c=    *         16.3000        2       180.0000
- 2.0  19     *     c=1   c=1   *         16.3000        2       180.0000
- 2.0  19     *     c=1   c=2   *         16.3000        2       180.0000
- 2.0  19     *     c=2   c=2   *         16.3000        2       180.0000
- 1.0   1     *     c=    c     *          1.2660        3         0.0000
- 2.0  19     *     c=1   c     *          1.2660        3         0.0000
- 2.0  19     *     c=2   c     *          1.2660        3         0.0000
- 1.0   1     *     np    c     *          0.0000        0         0.0000
- 1.0   1     *     c'    c=    *          1.8000        2       180.0000
- 2.0  19     *     c'    c=1   *          1.8000        2       180.0000
- 2.0  19     *     c'    c=2   *          1.8000        2       180.0000
- 1.3   6     *     cs    cp    *          6.0000        2       180.0000
- 1.3   6     cs    sp    cs    cp        12.0000        2       180.0000
- 1.3   6     cs    sp    cs    h          3.9316        2       180.0000
- 1.3   6     sp    cs    cp    cp         6.4517        2       180.0000
- 1.3   6     sp    cs    cp    h          2.0000        2       180.0000
- 1.0   1     c     c'    n     c          3.2000        2       180.0000
- 1.0   1     c     c'    n     hn         1.2000        2       180.0000
- 1.0   1     o'    c'    n     c          3.8000        2       180.0000
- 1.0   1     o'    c'    n     hn         1.8000        2       180.0000
- 1.0   1     h     c'    n     c          3.2000        2       180.0000
- 1.0   1     h     c     si    c          0.4000        3         0.0000
- 1.0   1     h     c     si    h          0.2800        3         0.0000
- 1.0   1     c     si    c     si        -1.7000        3         0.0000
- 1.0   1     h     si    c     si         1.0000        3         0.0000
- 1.0   1     h     c     si    o         -0.1000        3         0.0000
- 1.0   1     c     si    o     si         0.4000        3         0.0000
- 1.0   1     h     si    o     si         1.0000        3         0.0000
- 1.0   1     si    o     si    o          0.3000        3         0.0000
- 1.0   1     o     si    o     c          0.1000        3         0.0000
- 1.0   1     h     si    o     c         -0.1000        3         0.0000
- 1.0   1     si    o     c     h          0.7000        3         0.0000
- 1.8  14     sz    oz    sz    oz         0.3000        3         0.0000
- 1.8  14     h     sz    oz    sz         1.0000        3         0.0000
- 2.1  28     *     sz    oz    *          1.0000        3         0.0000
- 2.1  28     *     sz    f     *          1.0000        3         0.0000
- 2.1  28     *     sz    sz    *          1.0000        3         0.0000
-
- 
-#angle-angle-torsion_1	cvff 
-
->  E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
-!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
-!---- ---    ----  ----  ----  ----    --------------
- 1.0   1     *     c     c     *        -10.5000
- 1.0   1     *     c     c'    *          0.0000
- 1.0   1     *     c     n     *          0.0000
- 1.0   1     *     c     o     *          0.0000
- 1.0   1     *     c     of    *          0.0000
- 1.0   1     *     c'    n2    *          0.0000
- 1.0   1     *     cr    n2    *          0.0000
- 1.0   1     *     n     cr    *          0.0000
- 1.0   1     *     c'    o     *          0.0000
- 1.0   1     *     cp    cp    *         -8.5000
- 1.0   1     *     cp    c     *          0.0000
- 1.0   1     *     ct    ct    *          0.0000
- 1.0   1     *     c     ct    *          0.0000
- 1.0   1     *     c'    ct    *          0.0000
- 1.0   1     *     o     ct    *          0.0000
- 1.0   1     *     n     ct    *          0.0000
- 1.0   1     *     s     ct    *          0.0000
- 1.0   1     *     cp    ct    *          0.0000
- 1.0   1     *     ct    nt    *          0.0000
- 1.0   1     *     cp    o     *          0.0000
- 1.0   1     *     cp    of    *          0.0000
- 1.0   1     *     c     sh    *        -10.5000
- 1.0   1     *     c     s     *        -10.5000
- 1.0   1     *     s     s     *          0.0000
- 1.0   1     *     n3    c     *        -10.5000
- 1.0   1     *     n2    c     *          0.0000
- 1.0   1     *     cp    np    *          0.0000
- 1.0   1     *     cp    n2    *          0.0000
- 1.0   1     *     cp    n     *          0.0000
- 1.0   1     *     cp    c'    *          0.0000
- 1.0   1     *     p     o     *          0.0000
- 1.0   1     *     c=    np    *          0.0000
- 2.0  19     *     c=1   np    *          0.0000
- 2.0  19     *     c=2   np    *          0.0000
- 1.0   1     *     c=    c=    *          0.0000
- 2.0  19     *     c=1   c=    *          0.0000
- 2.0  19     *     c=2   c=    *          0.0000
- 2.0  19     *     c=1   c=1   *          0.0000
- 2.0  19     *     c=1   c=2   *          0.0000
- 2.0  19     *     c=2   c=2   *          0.0000
- 1.0   1     *     c=    c     *          0.0000
- 2.0  19     *     c=1   c     *          0.0000
- 2.0  19     *     c=2   c     *          0.0000
- 1.0   1     *     np    c     *          0.0000
- 1.0   1     *     c'    c=    *          0.0000
- 2.0  19     *     c'    c=1   *          0.0000
- 2.0  19     *     c'    c=2   *          0.0000
- 1.3   6     *     cs    cp    *         -8.5000
- 1.3   6     cs    sp    cs    cp        -8.5000
- 1.3   6     cs    sp    cs    h         -8.5000
- 1.3   6     sp    cs    cp    cp        -8.5000
- 1.3   6     sp    cs    cp    h         -8.5000
- 1.0   1     c     c'    n     c         -8.0000
- 1.0   1     c     c'    n     hn       -12.0000
- 1.0   1     o'    c'    n     c         -8.0000
- 1.0   1     o'    c'    n     hn       -12.0000
- 1.0   1     h     c'    n     c         -8.0000
- 1.0   1     h     c     si    c          0.0000
- 1.0   1     h     c     si    h          0.0000
- 1.0   1     c     si    c     si         0.0000
- 1.0   1     h     si    c     si         0.0000
- 1.0   1     h     c     si    o          0.0000
- 1.0   1     c     si    o     si         0.0000
- 1.0   1     h     si    o     si         0.0000
- 1.0   1     si    o     si    o          0.0000
- 1.0   1     o     si    o     c          0.0000
- 1.0   1     h     si    o     c          0.0000
- 1.0   1     si    o     c     h          0.0000
- 1.8  14     sz    oz    sz    oz         0.0000
- 1.8  14     h     sz    oz    sz         0.0000
-
-#out_of_plane	cvff 
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver  Ref     I     J     K     L           Kchi        n           Chi0
-!---- ---    ----  ----  ----  ----      -------      ------     -------
- 2.3  23     c'    cp    cp    cp        10.0000        2       180.0000
- 2.3  23     cp    c'    o'    o'        10.0000        2       180.0000
- 2.3  23     cp    no    o'    o'        10.0000        2       180.0000
- 2.3  23     cp    cp    cp    no        10.0000        2       180.0000
- 1.0   1     c     c'    n     o'        10.0000        2       180.0000
- 1.0   1     c'    n     c     hn         0.0500        2       180.0000
- 1.0   1     c     c'    n2    o'        10.0000        2       180.0000
- 1.0   1     h     c'    n2    o'        10.0000        2       180.0000
- 1.0   1     hn    n2    c'    hn         0.0500        2       180.0000
- 1.0   1     c     c'    o'    o'        11.6000        2       180.0000
- 1.0   1     h     c'    o'    o'        11.6000        2       180.0000
- 1.0   1     c'    n     c     c          0.0500        2       180.0000
- 1.0   1     h     c'    o'    n          0.0500        2       180.0000
- 1.0   1     cp    cp    cp    h          0.3700        2       180.0000
- 1.0   1     cp    cp    cp    c          0.3700        2       180.0000
- 1.0   1     cp    cp    cp    cp         0.3700        2       180.0000
- 1.0   1     cp    cp    cp    o'         0.0000        2       180.0000
- 1.0   1     cp    cp    h     np         0.3700        2       180.0000
- 1.0   1     h     cp    np    np         0.3700        2       180.0000
- 1.0   1     cp    cp    cp    np         0.3700        2       180.0000
- 1.0   1     n2    cp    np    np         0.3700        2       180.0000
- 1.0   1     cp    n2    hn    hn         0.0000        2       180.0000
- 1.0   1     n     c'    n2    n2        10.0000        2       180.0000
- 1.0   1     hn    np    cp    cp         0.3700        2       180.0000
- 1.0   1     c     cp    cp    np         0.3700        2       180.0000
- 1.0   1     n2    cp    cp    np         0.3700        2       180.0000
- 1.0   1     c=    c'    n2    o'        10.0000        2       180.0000
- 1.0   1     c     c=    c'    c=        11.1000        2       180.0000
- 1.0   1     h     c=    np    c=        11.1000        2       180.0000
- 1.0   1     h     c=    c     c=        11.1000        2       180.0000
- 1.0   1     c     np    cp    cp         0.3700        2       180.0000
- 1.0   1     cp    cp    np    np         0.3700        2       180.0000
- 1.3   6     sp    cs    cp    h          2.9998        2       180.0000
- 1.3   6     cp    cp    cs    h          0.3700        2       180.0000
- 1.3   7     h     c'    s'    h          7.5300        2       180.0000
- 1.3   7     c     c'    c     s'         7.5300        2       180.0000
-
-#out_of_plane-out_of_plane	cvff 
-
-> E = Koo * Chi * Chi'
-
-!Ver  Ref     I     J     K     L           Koo 
-!---- ---    ----  ----  ----  ----      -------
- 1.0   1     c     c'    n     o'         0.0100
- 1.0   1     c'    n     c     hn         0.0100
- 1.0   1     c     c'    n2    o'         0.0100
- 1.0   1     h     c'    n2    o'         0.0100
- 1.0   1     hn    n2    c'    hn         0.0100
- 1.0   1     c     c'    o'    o'         0.0000
- 1.0   1     h     c'    o'    o'         0.0000
- 1.0   1     c'    n     c     c          0.0000
- 1.0   1     h     c'    o'    n          0.0000
- 1.0   1     cp    cp    cp    h          0.0000
- 1.0   1     cp    cp    cp    c          0.0000
- 1.0   1     cp    cp    cp    cp         0.0000
- 1.0   1     cp    cp    cp    o'         0.0000
- 1.0   1     cp    cp    h     np         0.0000
- 1.0   1     h     cp    np    np         0.0000
- 1.0   1     cp    cp    cp    np         0.0000
- 1.0   1     n2    cp    np    np         0.0000
- 1.0   1     cp    n2    hn    hn         0.0000
- 1.0   1     n     c'    n2    n2         0.0100
- 1.0   1     hn    np    cp    cp         0.0000
- 1.0   1     c     cp    cp    np         0.0000
- 1.0   1     n2    cp    cp    np         0.0000
- 1.0   1     c=    c'    n2    o'         0.0100
- 1.0   1     c     c=    c'    c=         0.0000
- 1.0   1     h     c=    np    c=         0.0000
- 1.0   1     h     c=    c     c=         0.0000
- 1.0   1     c     np    cp    cp         0.0000
- 1.0   1     cp    cp    np    np         0.0000
- 1.3   6     sp    cs    cp    h          0.0000
- 1.3   6     cp    cp    cs    h          0.0000
-
-#angle-angle	cvff 
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-!                   J'    I'    K'
-!Ver  Ref     I     J     K                 K
-!---- ---    ----  ----  ----  ----      -------
- 1.0   1     c     c     c     c         -7.9000
- 1.0   1     h     c     h     h          0.0000
- 1.0   1     h     c     h     c          0.0000
- 1.0   1     h     c     c     h         -7.9000
- 1.0   1     h     c     c     c         -7.9000
- 1.0   1     c     c     h     c          0.0000
- 1.0   1     h     c     h     c'         0.0000
- 1.0   1     h     c     c'    h         -7.5000
- 1.0   1     c'    n     hn    c          0.0000
- 1.0   1     c'    n     c     hn        -7.5000
- 1.0   1     c     n     c'    hn         0.0000
- 1.0   1     c     c     n     h         -7.9000
- 1.0   1     c     c     h     n         -7.9000
- 1.0   1     h     c     c     n         -7.9000
- 1.0   1     c     c     c'    h         -7.9000
- 1.0   1     c     c     h     c'         0.0000
- 1.0   1     c'    c     c     h         -7.9000
- 1.0   1     n     c     h     c'        -7.9000
- 1.0   1     n     c     c'    h         -7.9000
- 1.0   1     c'    c     n     h         -7.9000
- 1.0   1     n     c     c     c'        -7.9000
- 1.0   1     n     c     c'    c         -7.9000
- 1.0   1     c     c     n     c'        -7.9000
- 1.0   1     c     c'    o'    n          0.0000
- 1.0   1     c     c'    n     o'        -7.5000
- 1.0   1     n     c'    c     o'         0.0000
- 1.0   1     h     c     n     h         -7.5000
- 1.0   1     h     c     h     n          0.0000
- 1.0   1     h     c     o     h          0.0000
- 1.0   1     h     c     h     o          0.0000
- 1.0   1     h     c     c     o          0.0000
- 1.0   1     h     c     o     c          0.0000
- 1.0   1     c     c     h     o          0.0000
- 1.0   1     c     c     c     o          0.0000
- 1.0   1     c     c     o     c          0.0000
- 1.0   1     hn    n     c'    hn         0.0000
- 1.0   1     hn    n     hn    c'         0.0000
- 1.0   1     c     c'    o'    o          0.0000
- 1.0   1     c     c'    o     o'         0.0000
- 1.0   1     o     c'    c     o'         0.0000
- 1.0   1     o'    c'    h     o          0.0000
- 1.0   1     h     c'    o'    o          0.0000
- 1.0   1     h     c'    o     o'         0.0000
- 1.0   1     h     c'    o-    o-         0.0000
- 1.0   1     o-    c'    h     o-         0.0000
- 1.0   1     c     c'    o-    o-         0.0000
- 1.0   1     o-    c'    c     o-         0.0000
- 1.0   1     c'    n     c     c         10.0000
- 1.0   1     c     n     c'    c         10.0000
- 1.0   1     h     c'    o'    n          0.0000
- 1.0   1     o'    c'    n     h          0.0000
- 1.0   1     o'    c'    h     n          0.0000
- 1.0   1     cp    cp    h     cp        14.0000
- 1.0   1     cp    cp    cp    h         10.0000
- 1.0   1     cp    c     h     h          0.0000
- 1.0   1     h     c     cp    h         -7.9000
- 1.0   1     cp    cp    c     cp         0.0000
- 1.0   1     c     cp    cp    cp         0.0000
- 1.0   1     cp    c     c     h         -7.9000
- 1.0   1     h     c     cp    c         -7.9000
- 1.0   1     cp    c     h     c          0.0000
- 1.0   1     cp    cp    cp    o          0.0000
- 1.0   1     cp    cp    o     cp         0.0000
- 1.0   1     h     c     s     h        -10.0000
- 1.0   1     h     c     sh    h        -10.0000
- 1.0   1     s     c     h     h          0.0000
- 1.0   1     sh    c     h     h          0.0000
- 1.0   1     h     c     s     c          0.0000
- 1.0   1     h     c     sh    c          0.0000
- 1.0   1     c     c     h     s          0.0000
- 1.0   1     c     c     h     sh         0.0000
- 1.0   1     h     c     c     s          0.0000
- 1.0   1     h     c     c     sh         0.0000
- 1.0   1     c     c     h     n3         0.0000
- 1.0   1     hn    n3    hn    hn         0.0000
- 1.0   1     c     c     n3    h          0.0000
- 1.0   1     h     c     c     n3         0.0000
- 1.0   1     h     c     h     n3         0.0000
- 1.0   1     h     c     n3    h          0.0000
- 1.0   1     c     n3    c     hn         0.0000
- 1.0   1     c     n3    hn    c          0.0000
- 1.0   1     c     n     hn    hn         0.0000
- 1.0   1     hn    n     c     hn         0.0000
- 1.0   1     c     n3    hn    hn         0.0000
- 1.0   1     hn    n3    c     hn         0.0000
- 1.0   1     c     n3    c     c          0.0000
- 1.0   1     h     cp    cp    np         0.0000
- 1.0   1     h     cp    np    cp         0.0000
- 1.0   1     cp    cp    h     np         0.0000
- 1.0   1     np    cp    h     np         0.0000
- 1.0   1     np    cp    np    h          0.0000
- 1.0   1     cp    np    hn    cp         0.0000
- 1.0   1     cp    np    cp    hn         0.0000
- 1.0   1     cp    cp    h     c5         0.0000
- 1.0   1     h     cp    cp    c5         0.0000
- 1.0   1     h     cp    c5    cp         0.0000
- 1.0   1     c5    c5    c5    cp         0.0000
- 1.0   1     c5    c5    cp    c5         0.0000
- 1.0   1     np    c5    cp    c5         0.0000
- 1.0   1     cp    c5    np    c5         0.0000
- 1.0   1     cp    c5    c5    np         0.0000
- 1.0   1     hn    np    c5    c5         0.0000
- 1.0   1     c5    np    hn    c5         0.0000
- 1.0   1     h     c5    np    c5         0.0000
- 1.0   1     np    c5    h     c5         0.0000
- 1.0   1     h     c5    c5    np         0.0000
- 1.0   1     h     c5    c5    c5         0.0000
- 1.0   1     c5    c5    h     c5         0.0000
- 1.0   1     h     c     c     c5         0.0000
- 1.0   1     h     c     c5    c          0.0000
- 1.0   1     c     c     h     c5         0.0000
- 1.0   1     h     c     c5    h          0.0000
- 1.0   1     h     c     h     c5         0.0000
- 1.0   1     c5    c5    c     c5         0.0000
- 1.0   1     c     c5    c5    c5         0.0000
- 1.0   1     np    c5    c     c5         0.0000
- 1.0   1     c     c5    np    c5         0.0000
- 1.0   1     c     c5    c5    np         0.0000
- 1.0   1     h     c5    np    np         0.0000
- 1.0   1     np    c5    h     np         0.0000
- 1.0   1     n     c'    n     n          0.0000
- 1.0   1     np    cp    np    n          0.0000
- 1.0   1     np    cp    n     np        -8.0000
- 1.0   1     cp    n     hn    hn         0.0000
- 1.0   1     hn    n     cp    hn        -8.0000
- 1.0   1     c     c     n3    c'        -7.9000
- 1.0   1     c     c     c'    n3        -7.9000
- 1.0   1     c'    c     c     n3        -7.9000
- 1.0   1     h     c     n3    c'        -7.9000
- 1.0   1     h     c     c'    n3        -7.9000
- 1.0   1     c'    c     h     n3        -7.9000
- 1.0   1     n     cp    np    cp         0.0000
- 1.0   1     n     cp    cp    np         0.0000
- 1.0   1     cp    cp    n     np         0.0000
- 1.0   1     h     c     cp    cp         0.0000
- 1.0   1     cp    c     h     cp         0.0000
- 1.0   1     o'    c'    n     c=         0.0000
- 1.0   1     o'    c'    c=    n          0.0000
- 1.0   1     n     c'    o'    c=         0.0000
- 1.0   1     c     c=    c'    c=         0.0000
- 1.0   1     c'    c=    c     c=         0.0000
- 1.0   1     c     c=    c=    c'         0.0000
- 1.0   1     h     c     c=    c=         0.0000
- 1.0   1     h     c     c=    h          0.0000
- 1.0   1     c=    c     h     c=         0.0000
- 1.0   1     h     c     h     c=         0.0000
- 1.0   1     h     c=    c=    np         0.0000
- 1.0   1     np    c=    h     c=         0.0000
- 1.0   1     h     c=    np    c=         0.0000
- 1.0   1     h     c=    c     c=         0.0000
- 1.0   1     h     c=    c=    c          0.0000
- 1.0   1     c     c=    h     c=         0.0000
- 1.0   1     c     np    c=    c=         0.0000
- 1.0   1     c=    np    c     c=         0.0000
- 1.0   1     h     c     n     c=         0.0000
- 1.0   1     c=    c     h     n          0.0000
- 1.0   1     c'    c     n     c=         0.0000
- 1.0   1     h     c     c=    n          0.0000
- 1.0   1     c'    c     c=    n          0.0000
- 1.0   1     c=    c     c'    n          0.0000
- 1.0   1     c'    c     h     c=         0.0000
- 1.0   1     h     c     c=    c'         0.0000
- 1.0   1     h     c     c'    c=         0.0000
- 1.0   1     c     c     np    o          0.0000
- 1.0   1     h     c     np    c          0.0000
- 1.0   1     o     c     c     np         0.0000
- 1.0   1     h     c     c     np         0.0000
- 1.0   1     h     c     np    o          0.0000
- 1.0   1     c     c     o     np         0.0000
- 1.0   1     h     c     o     np         0.0000
- 1.0   1     c     c     h     np         0.0000
- 1.0   1     o     c     h     np         0.0000
- 1.0   1     c5    np    c     c5         0.0000
- 1.0   1     c     np    c5    c5         0.0000
- 1.0   1     np    c5    c5    c5         0.0000
- 1.0   1     np    c5    np    c5         0.0000
- 1.0   1     n     cp    np    c5         0.0000
- 1.0   1     np    cp    n     c5         0.0000
- 1.0   1     n     cp    c5    np         0.0000
- 1.0   1     np    c5    c5    np         0.0000
- 1.0   1     o-    p     o     o-         0.0000
- 1.0   1     o     p     o-    o-         0.0000
- 1.0   1     o-    p     o-    o-         0.0000
- 1.0   1     h     p     o-    o-        30.0000
- 1.0   1     o-    p     h     o-        30.0000
- 1.0   1     o'    p     o     o          0.0000
- 1.0   1     o'    p     o     o'         0.0000
- 1.0   1     o     p     o'    o          0.0000
- 1.0   1     o'    p     o'    o          0.0000
-
-
-
-#morse_bond     cvff_auto                                  
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2                      
-
-!Ver  Ref     I     J          R0         D           ALPHA 
-!---- ---    ----  ----     -------    --------      -------
- 2.0  18     c3m_   c3m_      1.5100     88.0000      1.9150
- 2.0  18     c3m_   c4m_      1.5260     88.0000      1.9150
- 2.0  18     c3m_   c_        1.5260     88.0000      1.9150
- 2.0  18     c3m_   c'_       1.5200     76.0000      1.9300
- 2.0  18     c3m_   cp_       1.5100     76.0000      1.9300
- 2.0  18     c3m_   c=_       1.5000     80.7000      2.0000
- 2.0  18     c3m_   c=_1      1.5000     80.7000      2.0000
- 2.0  18     c3m_   c=_2      1.5000     80.7000      2.0000
- 2.0  18     c3m_   c=_3      1.5000     80.7000      2.0000
- 2.0  18     c3m_   ct_       1.4000     85.0000      2.0000
- 2.0  18     c3m_   na_       1.4700     68.0000      2.2900
- 2.0  18     c3m_   n3m_      1.4850     68.0000      2.2900
- 2.0  18     c3m_   n4m_      1.4700     68.0000      2.2900
- 2.0  18     c3m_   n_        1.4600     72.0000      2.2900
- 2.0  18     c3m_   np_       1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_       1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_1      1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_2      1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_3      1.4750     84.2000      2.0000
- 2.0  18     c3m_   n+_       1.4620     67.7209      2.0000
- 2.0  18     c3m_   o_        1.4250     68.3000      2.0000
- 2.0  18     c3m_   o'_       1.3800     79.7371      2.0000
- 2.0  18     c3m_   o3e_      1.4340     68.3000      2.0000
- 2.0  18     c3m_   o4e_      1.4250     68.3000      2.0000
- 2.0  18     c3m_   op_       1.3800     86.6371      2.0000
- 2.0  18     c3m_   s_        1.8000     57.0000      2.0000
- 2.0  18     c3m_   sp_       1.7700     60.6331      2.0000
- 2.0  18     c3m_   s'_       1.7700     64.3331      2.0000
- 2.0  18     c3m_   s3e_      1.8000     57.0000      2.0000
- 2.0  18     c3m_   s4e_      1.8000     57.0000      2.0000
- 2.0  18     c3m_   h_        1.1050    108.6000      1.7710
- 2.0  18     c3m_   p_        1.7500     62.2836      2.0000
- 2.0  18     c3m_   f_        1.3630    124.0000      2.0000
- 2.0  18     c3m_   cl_       1.7610     78.5000      2.0000
- 2.0  18     c3m_   br_       1.9200     55.9000      2.0000
- 2.0  18     c3m_   si_       1.8090     59.5000      2.0000
- 2.0  18     c3m_   i_        2.1200     50.0000      2.0000
- 2.0  18     c4m_   c4m_      1.5520     88.0000      1.9150
- 2.0  18     c4m_   c_        1.5260     88.0000      1.9150
- 2.0  18     c4m_   c'_       1.5200     76.0000      1.9300
- 2.0  18     c4m_   cp_       1.5100     76.0000      1.9300
- 2.0  18     c4m_   c=_       1.5000     80.7000      2.0000
- 2.0  18     c4m_   c=_1      1.5000     80.7000      2.0000
- 2.0  18     c4m_   c=_2      1.5000     80.7000      2.0000
- 2.0  18     c4m_   c=_3      1.5000     80.7000      2.0000
- 2.0  18     c4m_   ct_       1.4000     85.0000      2.0000
- 2.0  18     c4m_   na_       1.4700     68.0000      2.2900
- 2.0  18     c4m_   n3m_      1.4700     68.0000      2.2900
- 2.0  18     c4m_   n4m_      1.4670     68.0000      2.2900
- 2.0  18     c4m_   n_        1.4600     72.0000      2.2900
- 2.0  18     c4m_   np_       1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_       1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_1      1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_2      1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_3      1.4750     84.2000      2.0000
- 2.0  18     c4m_   n+_       1.4620     67.7209      2.0000
- 2.0  18     c4m_   o_        1.4250     68.3000      2.0000
- 2.0  18     c4m_   o'_       1.3800     79.7371      2.0000
- 2.0  18     c4m_   o3e_      1.4250     68.3000      2.0000
- 2.0  18     c4m_   o4e_      1.4462     68.3000      2.0000
- 2.0  18     c4m_   op_       1.3800     86.6371      2.0000
- 2.0  18     c4m_   s_        1.8000     57.0000      2.0000
- 2.0  18     c4m_   sp_       1.7700     60.6331      2.0000
- 2.0  18     c4m_   s'_       1.7700     64.3331      2.0000
- 2.0  18     c4m_   s3e_      1.8000     57.0000      2.0000
- 2.0  18     c4m_   s4e_      1.8470     57.0000      2.0000
- 2.0  18     c4m_   h_        1.1050    108.6000      1.7710
- 2.0  18     c4m_   p_        1.7500     62.2836      2.0000
- 2.0  18     c4m_   f_        1.3630    124.0000      2.0000
- 2.0  18     c4m_   cl_       1.7610     78.5000      2.0000
- 2.0  18     c4m_   br_       1.9200     55.9000      2.0000
- 2.0  18     c4m_   si_       1.8090     59.5000      2.0000
- 2.0  18     c4m_   i_        2.1200     50.0000      2.0000
- 2.0  18     c_     n3m_      1.4700     68.0000      2.2900
- 2.0  18     c_     n4m_      1.4700     68.0000      2.2900
- 2.0  18     c'_    n3m_      1.4460     68.0000      2.0000
- 2.0  18     c'_    n4m_      1.4000     83.0000      2.0000
- 2.0  18     c'_    s3e_      1.7700     58.0627      1.7361
- 2.0  18     c'_    s4e_      1.7700     58.0627      1.7361
- 2.0  18     cp_    n3m_      1.4200     70.0000      2.0000
- 2.0  18     cp_    n4m_      1.4200     70.0000      2.0000
- 2.0  18     cp_    s3e       1.7300     57.0000      2.0000
- 2.0  18     cp_    s4e       1.7300     57.0000      2.0000
- 2.0  18     c=_    n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_    n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_1   n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_1   n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_2   n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_2   n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_3   n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_3   n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_    s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_    s4e_      1.7750     63.7360      2.0000
- 2.0  18     c=_1   s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_1   s4e_      1.7750     63.7360      2.0000
- 2.0  18     c=_2   s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_2   s4e_      1.7750     63.7360      2.0000
- 2.0  18     c=_3   s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_3   s4e_      1.7750     63.7360      2.0000
- 2.0  18     ct_    n3m_      1.3820     71.7024      2.0000
- 2.0  18     ct_    n4m_      1.3820     71.7024      2.0000
- 2.0  18     ct_    s3e_      1.7200     67.8582      2.0000
- 2.0  18     ct_    s4e_      1.7200     67.8582      2.0000
- 2.0  18     na_    n3m_      1.3940     55.2000      2.0000
- 2.0  18     na_    n4m_      1.3940     55.2000      2.0000
- 2.0  18     na_    s3e_      1.7320     51.7351      2.0000
- 2.0  18     na_    s4e_      1.7320     51.7351      2.0000
- 2.0  18     n3m_   n3m_      1.3940     55.2000      2.0000
- 2.0  18     n3m_   n4m_      1.3940     55.2000      2.0000
- 2.0  18     n3m_   n_        1.3670     55.4242      2.0000
- 2.0  18     n3m_   np_       1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_       1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_1      1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_2      1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_3      1.3670     68.6242      2.0000
- 2.0  18     n3m_   n+_       1.3940     52.7898      2.0000
- 2.0  18     n3m_   o_        1.3250     75.3375      2.0000
- 2.0  18     n3m_   op_       1.3120     68.5440      2.0000
- 2.0  18     n3m_   o'_       1.3120     61.6440      2.0000
- 2.0  18     n3m_   s_        1.7320     51.7351      2.0000
- 2.0  18     n3m_   sp_       1.7020     47.7438      2.0000
- 2.0  18     n3m_   s'_       1.7020     51.4438      2.0000
- 2.0  18     n3m_   s3e_      1.7320     51.7351      2.0000
- 2.0  18     n3m_   s4e_      1.7320     51.7351      2.0000
- 2.0  18     n3m_   p_        1.6820     52.6350      2.0000
- 2.0  18     n3m_   h_        1.0260     88.0000      2.2800
- 2.0  18     n3m_   f_        1.3520     50.2463      2.0000
- 2.0  18     n3m_   cl_       1.6890     56.6065      2.0000
- 2.0  18     n3m_   br_       1.8370     50.9585      2.0000
- 2.0  18     n3m_   i_        2.0230     46.0026      2.0000
- 2.0  18     n3m_   si_       1.7920     51.1059      2.0000
- 2.0  18     n4m_   n4m_      1.3940     55.2000      2.0000
- 2.0  18     n4m_   n_        1.3670     55.4242      2.0000
- 2.0  18     n4m_   np_       1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_       1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_1      1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_2      1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_3      1.3670     68.6242      2.0000
- 2.0  18     n4m_   n+_       1.3940     52.7898      2.0000
- 2.0  18     n4m_   o_        1.3250     75.3375      2.0000
- 2.0  18     n4m_   op_       1.3120     68.5440      2.0000
- 2.0  18     n4m_   o'_       1.3120     61.6440      2.0000
- 2.0  18     n4m_   s_        1.7320     51.7351      2.0000
- 2.0  18     n4m_   sp_       1.7020     47.7438      2.0000
- 2.0  18     n4m_   s'_       1.7020     51.4438      2.0000
- 2.0  18     n4m_   s3e_      1.7320     51.7351      2.0000
- 2.0  18     n4m_   s4e_      1.7320     51.7351      2.0000
- 2.0  18     n4m_   p_        1.6820     52.6350      2.0000
- 2.0  18     n4m_   h_        1.0260     88.0000      2.2800
- 2.0  18     n4m_   f_        1.3520     50.2463      2.0000
- 2.0  18     n4m_   cl_       1.6890     56.6065      2.0000
- 2.0  18     n4m_   br_       1.8370     50.9585      2.0000
- 2.0  18     n4m_   i_        2.0230     46.0026      2.0000
- 2.0  18     n4m_   si_       1.7920     51.1059      2.0000
- 2.0  18     n_     s3e_      1.7050     52.6552      2.0000
- 2.0  18     n_     s4e_      1.7050     52.6552      2.0000
- 2.0  18     np_    s3e_      1.7050     65.8552      2.0000
- 2.0  18     np_    s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_    s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_    s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_1   s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_1   s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_2   s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_2   s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_3   s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_3   s4e_      1.7050     65.8552      2.0000
- 2.0  18     o_     s3e_      1.6930     72.0212      2.0000
- 2.0  18     o_     s4e_      1.6930     72.0212      2.0000
- 2.0  18     op_    s3e_      1.6800     66.6937      2.0000
- 2.0  18     op_    s4e_      1.6800     66.6937      2.0000
- 2.0  18     o'_    s3e_      1.6500     59.8936      2.0000
- 2.0  18     o'_    s4e_      1.6500     59.8936      2.0000
- 2.0  18     s_     s3e_      2.1000     40.0000      2.0000
- 2.0  18     s_     s4e_      2.1000     40.0000      2.0000
- 2.0  18     sp_    s3e_      2.0400     43.7815      2.0000
- 2.0  18     sp_    s4e_      2.0400     43.7815      2.0000
- 2.0  18     s'_    s3e_      2.0400     47.4815      2.0000
- 2.0  18     s'_    s4e_      2.0400     47.4815      2.0000
- 2.0  18     s3e_   s3e_      2.0000     45.0000      2.0000
- 2.0  18     s3e_   s4e_      2.0000     45.0000      2.0000
- 2.0  18     s3e_   p_        2.0200     46.7198      2.0000
- 2.0  18     s3e_   h_        1.3300     87.5000      1.7700
- 2.0  18     s3e_   f_        1.6900     51.2046      2.0000
- 2.0  18     s3e_   cl_       2.0270     53.0203      2.0000
- 2.0  18     s3e_   br_       2.1750     46.9709      2.0000
- 2.0  18     s3e_   i_        2.3610     41.9406      2.0000
- 2.0  18     s3e_   si_       2.1300     44.3232      2.0000
- 2.0  18     s4e_   s4e_      2.0000     45.0000      2.0000
- 2.0  18     s4e_   p_        2.0200     46.7198      2.0000
- 2.0  18     s4e_   h_        1.3300     87.5000      1.7700
- 2.0  18     s4e_   f_        1.6900     51.2046      2.0000
- 2.0  18     s4e_   cl_       2.0270     53.0203      2.0000
- 2.0  18     s4e_   br_       2.1750     46.9709      2.0000
- 2.0  18     s4e_   i_        2.3610     41.9406      2.0000
- 2.0  18     s4e_   si_       2.1300     44.3232      2.0000
- 2.0  18     c_     c_        1.5260     88.0000      1.9150
- 2.0  18     c_     c'_       1.5200     76.0000      1.9300
- 2.0  18     c_     cp_       1.5100     76.0000      1.9300
- 2.0  18     c_     c=_       1.5000     80.7000      2.0000
- 2.0  18     c_     c=_1      1.5000     80.7000      2.0000
- 2.0  18     c_     c=_2      1.5000     80.7000      2.0000
- 2.0  18     c_     c=_3      1.5000     80.7000      2.0000
- 2.0  18     c_     ct_       1.4000     85.0000      2.0000
- 2.0  18     c_     na_       1.4700     68.0000      2.2900
- 2.0  18     c_     n_        1.4600     72.0000      2.2900
- 2.0  18     c_     np_       1.4750     84.2000      2.0000
- 2.0  18     c_     n=_       1.4750     84.2000      2.0000
- 2.0  18     c_     n=_1      1.4750     84.2000      2.0000
- 2.0  18     c_     n=_2      1.4750     84.2000      2.0000
- 2.0  18     c_     n=_3      1.4750     84.2000      2.0000
- 2.0  18     c_     n+_       1.4620     67.7209      2.0000
- 2.0  18     c_     o_        1.4250     68.3000      2.0000
- 2.0  18     c_     op_       1.3800     86.6371      2.0000
- 2.0  18     c_     o'_       1.3800     79.7371      2.0000
- 2.0  18     c_     s_        1.8000     57.0000      2.0000
- 2.0  18     c_     sp_       1.7700     60.6331      2.0000
- 2.0  18     c_     s'_       1.7700     64.3331      2.0000
- 2.0  18     c_     h_        1.1050    108.6000      1.7710
- 2.0  18     c_     p_        1.7500     62.2836      2.0000
- 2.0  18     c_     f_        1.3630    124.0000      2.0000
- 2.0  18     c_     cl_       1.7610     78.5000      2.0000
- 2.0  18     c_     br_       1.9200     55.9000      2.0000
- 2.0  18     c_     si_       1.8090     59.5000      2.0000
- 2.0  18     c_     i_        2.1200     50.0000      2.0000
- 2.0  18     c'_    c'_       1.5000     66.6000      2.0000
- 2.0  18     c'_    cp_       1.5000     71.0829      2.0000
- 2.0  18     c'_    c=_       1.5000     80.7000      2.0000
- 2.0  18     c'_    c=_1      1.5000     80.7000      2.0000
- 2.0  18     c'_    c=_2      1.5000     80.7000      2.0000
- 2.0  18     c'_    c=_3      1.5000     80.7000      2.0000
- 2.0  18     c'_    ct_       1.4200     77.7873      2.0000
- 2.0  18     c'_    n_        1.3600     97.0000      2.0000
- 2.0  18     c'_    n=_       1.4050     74.0749      2.0000
- 2.0  18     c'_    n=_1      1.4050     74.0749      2.0000
- 2.0  18     c'_    n=_2      1.4050     74.0749      2.0000
- 2.0  18     c'_    n=_3      1.4050     74.0749      2.0000
- 2.0  18     c'_    np_       1.4050     74.0749      2.0000
- 2.0  18     c'_    o_        1.3400    100.0000      2.0000
- 2.0  18     c'_    o'_       1.2200    145.0000      2.0600
- 2.0  18     c'_    o-_       1.2500    135.0000      2.0600
- 2.0  18     c'_    op_       1.3500     73.5252      2.0000
- 2.0  18     c'_    s_        1.7700     58.0627      1.7361
- 2.0  18     c'_    s'_       1.6110    169.3000      1.7361
- 2.0  18     c'_    s-_       1.6800     93.0000      1.7361
- 2.0  18     c'_    sp_       1.7400     53.8383      2.0000
- 2.0  18     c'_    h_        1.1050    108.6000      1.7710
- 2.0  18     c'_    p_        1.7200     60.3455      2.0000
- 2.0  18     c'_    f_        1.3900     54.4273      2.0000
- 2.0  18     c'_    cl_       1.7270     62.4647      2.0000
- 2.0  18     c'_    br_       1.8750     57.0702      2.0000
- 2.0  18     c'_    si_       1.8300     59.8388      2.0000
- 2.0  18     c'_    i_        2.0610     52.1506      2.0000
- 2.0  18     cp_    cp_       1.3900    120.0000      2.0000
- 2.0  18     cp_    c=_       1.5000     80.7000      2.0000
- 2.0  18     cp_    c=_1      1.5000     80.7000      2.0000
- 2.0  18     cp_    c=_2      1.5000     80.7000      2.0000
- 2.0  18     cp_    c=_3      1.5000     80.7000      2.0000
- 2.0  18     cp_    ct_       1.4000     80.4179      2.0000
- 2.0  18     cp_    na_       1.4120     64.4438      2.0000
- 2.0  18     cp_    n_        1.4200     70.0000      2.0000
- 2.0  18     cp_    n=_       1.3850     79.0095      2.0000
- 2.0  18     cp_    n=_1      1.3850     79.0095      2.0000
- 2.0  18     cp_    n=_2      1.3850     79.0095      2.0000
- 2.0  18     cp_    n=_3      1.3850     79.0095      2.0000
- 2.0  18     cp_    np_       1.3500    110.0000      2.0000
- 2.0  18     cp_    n+_       1.4120     62.8336      2.0000
- 2.0  18     cp_    o_        1.3700     96.0000      2.0000
- 2.0  18     cp_    o'_       1.3300     74.3713      2.0000
- 2.0  18     cp_    op_       1.3700    105.0000      2.0000
- 2.0  18     cp_    s_        1.7300     57.0000      2.0000
- 2.0  18     cp_    s'_       1.7200     59.9506      2.0000
- 2.0  18     cp_    sp_       1.7106     80.0000      2.0000
- 2.0  18     cp_    h_        1.0800    116.0000      1.7700
- 2.0  18     cp_    p_        1.7000     58.7607      2.0000
- 2.0  18     cp_    f_        1.3630    124.0000      2.0000
- 2.0  18     cp_    cl_       1.7610     78.5000      2.0000
- 2.0  18     cp_    br_       1.9200     55.9000      2.0000
- 2.0  18     cp_    i_        2.0410     54.3628      2.0000
- 2.0  18     cp_    si_       1.8100     56.2919      2.0000
- 2.0  18     ci_    ci_       1.3900     70.0000      2.0000
- 2.0  18     ci_    ni_       1.3800     80.0000      2.0000
- 2.0  18     ci_    h_        1.0800    116.0000      1.7700
- 2.0  18     c=_    c=_       1.3300    163.8000      2.0000
- 2.0  18     c=_3   c=_3      1.3300    163.8000      2.0000
- 2.0  18     c=_1   c=_3      1.3300    163.8000      2.0000
- 2.0  18     c=_2   c=_2      1.4100    120.0000      2.0000
- 2.0  18     c=_1   c=_2      1.4800     80.0000      2.0000
- 2.0  18     c=_1   c=_1      1.4800     80.0000      2.0000
- 2.0  18     c=_2   c=_3      1.4800     80.0000      2.0000
- 2.0  18     c=_    ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_    na_       1.4370     68.4292      2.0000
- 2.0  18     c=_    n_        1.4100     69.7685      2.0000
- 2.0  18     c=_1   ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_1   na_       1.4370     68.4292      2.0000
- 2.0  18     c=_1   n_        1.4100     69.7685      2.0000
- 2.0  18     c=_2   ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_2   na_       1.4370     68.4292      2.0000
- 2.0  18     c=_2   n_        1.4100     69.7685      2.0000
- 2.0  18     c=_3   ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_3   na_       1.4370     68.4292      2.0000
- 2.0  18     c=_3   n_        1.4100     69.7685      2.0000
- 2.0  18     c=_    n=_       1.2600    140.0000      2.0000
- 2.0  18     c=_3   n=_3      1.2600    140.0000      2.0000
- 2.0  18     c=_1   n=_3      1.2600    140.0000      2.0000
- 2.0  18     c=_3   n=_1      1.2600    140.0000      2.0000
- 2.0  18     c=_2   n=_2      1.3430    123.3817      2.0000
- 2.0  18     c=_1   n=_2      1.4100     82.9685      2.0000
- 2.0  18     c=_2   n=_1      1.4100     82.9685      2.0000
- 2.0  18     c=_1   n=_1      1.4100     82.9685      2.0000
- 2.0  18     c=_3   n=_2      1.4100     82.9685      2.0000
- 2.0  18     c=_2   n=_3      1.4100     82.9685      2.0000
- 2.0  18     c=_    np_       1.4100     82.9685      2.0000
- 2.0  18     c=_    o_        1.3680     88.7997      2.0000
- 2.0  18     c=_    op_       1.3550     85.1279      2.0000
- 2.0  18     c=_    o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_    h_        1.0900     90.4000      2.0000
- 2.0  18     c=_    p_        1.7250     62.7497      2.0000
- 2.0  18     c=_    s_        1.7750     63.7360      2.0000
- 2.0  18     c=_    sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_    s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_    f_        1.3950     71.2830      2.0000
- 2.0  18     c=_    cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_    br_       1.8800     63.4252      2.0000
- 2.0  18     c=_    i_        2.0660     58.3608      2.0000
- 2.0  18     c=_    si_       1.8350     60.2606      2.0000
- 2.0  18     c=_1   np_       1.4100     82.9685      2.0000
- 2.0  18     c=_1   o_        1.3680     88.7997      2.0000
- 2.0  18     c=_1   op_       1.3550     85.1279      2.0000
- 2.0  18     c=_1   o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_1   h_        1.0900     90.4000      2.0000
- 2.0  18     c=_1   p_        1.7250     62.7497      2.0000
- 2.0  18     c=_1   s_        1.7750     63.7360      2.0000
- 2.0  18     c=_1   sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_1   s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_1   f_        1.3950     71.2830      2.0000
- 2.0  18     c=_1   cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_1   br_       1.8800     63.4252      2.0000
- 2.0  18     c=_1   i_        2.0660     58.3608      2.0000
- 2.0  18     c=_1   si_       1.8350     60.2606      2.0000
- 2.0  18     c=_2   np_       1.4100     82.9685      2.0000
- 2.0  18     c=_2   o_        1.3680     88.7997      2.0000
- 2.0  18     c=_2   op_       1.3550     85.1279      2.0000
- 2.0  18     c=_2   o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_2   h_        1.0900     90.4000      2.0000
- 2.0  18     c=_2   p_        1.7250     62.7497      2.0000
- 2.0  18     c=_2   s_        1.7750     63.7360      2.0000
- 2.0  18     c=_2   sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_2   s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_2   f_        1.3950     71.2830      2.0000
- 2.0  18     c=_2   cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_2   br_       1.8800     63.4252      2.0000
- 2.0  18     c=_2   i_        2.0660     58.3608      2.0000
- 2.0  18     c=_2   si_       1.8350     60.2606      2.0000
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- 2.0  18     c=_3   o_        1.3680     88.7997      2.0000
- 2.0  18     c=_3   op_       1.3550     85.1279      2.0000
- 2.0  18     c=_3   o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_3   h_        1.0900     90.4000      2.0000
- 2.0  18     c=_3   p_        1.7250     62.7497      2.0000
- 2.0  18     c=_3   s_        1.7750     63.7360      2.0000
- 2.0  18     c=_3   sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_3   s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_3   f_        1.3950     71.2830      2.0000
- 2.0  18     c=_3   cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_3   br_       1.8800     63.4252      2.0000
- 2.0  18     c=_3   i_        2.0660     58.3608      2.0000
- 2.0  18     c=_3   si_       1.8350     60.2606      2.0000
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- 2.0  18     cr_    n=_1      1.2600    140.0000      2.0000
- 2.0  18     cr_    n=_2      1.2600    140.0000      2.0000
- 2.0  18     cr_    n=_3      1.2600    140.0000      2.0000
- 2.0  18     cr_    n_        1.3200     97.0000      2.0000
- 2.0  18     ct_    ct_       1.2040    200.0000      2.0000
- 2.0  18     ct_    nt_       1.1580    220.0000      2.0000
- 2.0  18     ct_    na_       1.3820     71.7024      2.0000
- 2.0  18     ct_    n_        1.3550     72.3612      2.0000
- 2.0  18     ct_    n=_       1.3550     85.5612      2.0000
- 2.0  18     ct_    n=_1      1.3550     85.5612      2.0000
- 2.0  18     ct_    n=_2      1.3550     85.5612      2.0000
- 2.0  18     ct_    n=_3      1.3550     85.5612      2.0000
- 2.0  18     ct_    n+_       1.3820     69.5942      2.0000
- 2.0  18     ct_    o_        1.3130     91.9541      2.0000
- 2.0  18     ct_    s_        1.7200     67.8582      2.0000
- 2.0  18     ct_    op_       1.3000     86.6170      2.0000
- 2.0  18     ct_    o'_       1.3000     79.7170      2.0000
- 2.0  18     ct_    sp_       1.6900     64.0086      2.0000
- 2.0  18     ct_    s'_       1.6900     67.7086      2.0000
- 2.0  18     ct_    p_        1.6700     68.3667      2.0000
- 2.0  18     ct_    h_        1.0530    101.1528      1.7700
- 2.0  18     ct_    f_        1.3400     69.5983      2.0000
- 2.0  18     ct_    cl_       1.6770     73.0488      2.0000
- 2.0  18     ct_    br_       1.8250     67.2132      2.0000
- 2.0  18     ct_    i_        2.0110     62.2317      2.0000
- 2.0  18     ct_    si_       1.7800     66.8241      2.0000
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- 2.0  18     na_    n_        1.3670     55.4242      2.0000
- 2.0  18     na_    np_       1.3670     68.6242      2.0000
- 2.0  18     na_    n=_       1.3670     68.6242      2.0000
- 2.0  18     na_    n=_1      1.3670     68.6242      2.0000
- 2.0  18     na_    n=_2      1.3670     68.6242      2.0000
- 2.0  18     na_    n=_3      1.3670     68.6242      2.0000
- 2.0  18     na_    n+_       1.3940     52.7898      2.0000
- 2.0  18     na_    o_        1.3250     75.3375      2.0000
- 2.0  18     na_    s_        1.7320     51.7351      2.0000
- 2.0  18     na_    op_       1.3120     68.5440      2.0000
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- 2.0  18     na_    s'_       1.7020     51.4438      2.0000
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- 2.0  18     na_    f_        1.3520     50.2463      2.0000
- 2.0  18     na_    cl_       1.6890     56.6065      2.0000
- 2.0  18     na_    br_       1.8370     50.9585      2.0000
- 2.0  18     na_    i_        2.0230     46.0026      2.0000
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- 2.0  18     n_     n=_       1.3400     68.2000      2.0000
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- 2.0  18     n_     n=_2      1.3400     68.2000      2.0000
- 2.0  18     n_     n=_3      1.3400     68.2000      2.0000
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- 2.0  18     n_     f_        1.3250     47.3464      2.0000
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- 2.0  18     n_     br_       1.8100     51.5995      2.0000
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- 2.0  18     np_    n=_2      1.3400     81.4000      2.0000
- 2.0  18     np_    n=_3      1.3400     81.4000      2.0000
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- 2.0  18     np_    op_       1.2850     79.9770      2.0000
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- 2.0  18     np_    sp_       1.6750     61.5711      2.0000
- 2.0  18     np_    p_        1.6550     68.1881      2.0000
- 2.0  18     np_    h_        1.0260     93.0000      2.2800
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- 2.0  18     n=_1   n=_3      1.2100    162.8000      2.0000
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- 2.0  18     n=_1   n=_1      1.3400     81.4000      2.0000
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- 2.0  18     n=_3   o_        1.2980     88.5158      2.0000
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- 2.0  18     n=_2   op_       1.2850     79.9770      2.0000
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- 2.0  18     n=_2   s_        1.7050     65.8552      2.0000
- 2.0  18     n=_3   s_        1.7050     65.8552      2.0000
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- 2.0  18     n=_    h_        1.0380    106.0338      2.2800
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- 2.0  18     n=_    br_       1.8100     64.7995      2.0000
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- 2.0  18     n=_1   h_        1.0380    106.0338      2.2800
- 2.0  18     n=_1   f_        1.3250     60.5464      2.0000
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- 2.0  18     n=_1   br_       1.8100     64.7995      2.0000
- 2.0  18     n=_1   i_        1.9960     59.8743      2.0000
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- 2.0  18     n=_2   h_        1.0380    106.0338      2.2800
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- 2.0  18     n=_3   f_        1.3250     60.5464      2.0000
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- 2.0  18     s_     h_        1.3300     87.5000      1.7700
- 2.0  18     s_     f_        1.6900     51.2046      2.0000
- 2.0  18     s_     cl_       2.0270     53.0203      2.0000
- 2.0  18     s_     br_       2.1750     46.9709      2.0000
- 2.0  18     s_     i_        2.3610     41.9406      2.0000
- 2.0  18     s_     si_       2.1300     44.3232      2.0000
- 2.0  18     s'_    s'_       1.9700     80.0000      2.0000
- 2.0  18     s'_    p_        1.9700     63.8131      2.0000
- 2.0  18     s'_    h_        1.3730     79.2035      2.0000
- 2.0  18     s'_    f_        1.6600     48.8255      2.0000
- 2.0  18     s'_    cl_       1.9970     52.7842      2.0000
- 2.0  18     s'_    br_       2.1450     46.9004      2.0000
- 2.0  18     s'_    i_        2.3310     41.9068      2.0000
- 2.0  18     s'_    si_       2.0800     61.8936      2.0000
- 2.0  18     s-_    p_        1.9800     52.7450      2.0000
- 2.0  18     sp_    sp_       2.0100     40.0000      2.0000
- 2.0  18     sp_    s'_       1.9900     60.0000      2.0000
- 2.0  18     sp_    p_        1.9900     43.7949      2.0000
- 2.0  18     sp_    h_        1.3730     75.5035      1.7700
- 2.0  18     sp_    f_        1.6600     45.1255      2.0000
- 2.0  18     sp_    cl_       1.9970     49.0842      2.0000
- 2.0  18     sp_    br_       2.1450     43.2004      2.0000
- 2.0  18     sp_    i_        2.3310     38.2068      2.0000
- 2.0  18     sp_    si_       2.1000     41.8565      2.0000
- 2.0  18     p_     p_        1.9700     44.0000      2.0000
- 2.0  18     p_     h_        1.4300     56.0000      2.0000
- 2.0  18     p_     f_        1.5400     57.5916      2.0000
- 2.0  18     p_     cl_       2.0430     52.2057      2.0000
- 2.0  18     p_     br_       2.1800     45.7868      2.0000
- 2.0  18     p_     i_        2.3110     40.6770      2.0000
- 2.0  18     p_     si_       1.9170     42.0518      2.0000
- 2.0  18     h_     h_        0.74611   104.207       1.9561
- 2.0  18     h_     f_        1.0230    130.1826      2.0000
- 2.0  18     h_     cl_       1.3600     86.4756      2.0000
- 2.0  18     h_     br_       1.5080     78.5432      2.0000
- 2.0  18     h_     i_        1.6940     73.0108      2.0000
- 2.0  18     h_     si_       1.4630     72.0792      2.0000
- 2.0  18     d_     d_        0.74164   106.010       1.9382
- 2.0  18     f_     f_        1.4170     37.5         2.6284
- 2.0  18     f_     cl_       1.6470     51.7795      2.0000
- 2.0  18     f_     br_       1.7950     48.3750      2.0000
- 2.0  18     f_     i_        1.9810     43.5416      2.0000
- 2.0  18     f_     si_       1.5870     74.3350      2.0000
- 2.0  18     cl_    cl_       1.988      58.066       2.0183
- 2.0  18     cl_    br_       2.1320     52.2969      2.0000
- 2.0  18     cl_    i_        2.3180     47.3349      2.0000
- 2.0  18     cl_    si_       2.0870     51.9937      2.0000
- 2.0  18     br_    br_       2.290      46.336       1.9469
- 2.0  18     br_    i_        2.4660     41.4039      2.0000
- 2.0  18     br_    si_       2.2350     45.0580      2.0000
- 2.0  18     i_     i_        2.662      36.46        1.8383
- 2.0  18     i_     si_       2.4210     39.7416      2.0000
- 2.0  18     si_    si_       3.0900     36.0000      2.0000
-
-#quadratic_bond    cvff_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver  Ref     I     J          R0         K2
-!---- ---    ----  ----     -------    --------
- 2.0  18     c3m_   c3m_      1.5100    322.7158
- 2.0  18     c3m_   c4m_      1.5260    322.7158
- 2.0  18     c3m_   c_        1.5260    322.7158
- 2.0  18     c3m_   c'_       1.5200    283.0924
- 2.0  18     c3m_   cp_       1.5100    283.0924
- 2.0  18     c3m_   c=_       1.5000    322.8000
- 2.0  18     c3m_   c=_1      1.5000    322.8000
- 2.0  18     c3m_   c=_2      1.5000    322.8000
- 2.0  18     c3m_   c=_3      1.5000    322.8000
- 2.0  18     c3m_   ct_       1.4000    340.0000
- 2.0  18     c3m_   na_       1.4700    356.5988
- 2.0  18     c3m_   n3m_      1.4850    356.5988
- 2.0  18     c3m_   n4m_      1.4700    356.5988
- 2.0  18     c3m_   n_        1.4600    377.5752
- 2.0  18     c3m_   np_       1.4750    336.8000
- 2.0  18     c3m_   n=_       1.4750    336.8000
- 2.0  18     c3m_   n=_1      1.4750    336.8000
- 2.0  18     c3m_   n=_2      1.4750    336.8000
- 2.0  18     c3m_   n=_3      1.4750    336.8000
- 2.0  18     c3m_   n+_       1.4620    270.8836
- 2.0  18     c3m_   o_        1.4250    273.2000
- 2.0  18     c3m_   o'_       1.3800    318.9484
- 2.0  18     c3m_   o3e_      1.4340    273.2000
- 2.0  18     c3m_   o4e_      1.4250    273.2000
- 2.0  18     c3m_   op_       1.3800    346.5484
- 2.0  18     c3m_   s_        1.8000    228.0000
- 2.0  18     c3m_   sp_       1.7700    242.5324
- 2.0  18     c3m_   s'_       1.7700    257.3324
- 2.0  18     c3m_   s3e_      1.8000    228.0000
- 2.0  18     c3m_   s4e_      1.8000    228.0000
- 2.0  18     c3m_   h_        1.1050    340.6175
- 2.0  18     c3m_   p_        1.7500    249.1344
- 2.0  18     c3m_   f_        1.3630    496.0000
- 2.0  18     c3m_   cl_       1.7610    314.0000
- 2.0  18     c3m_   br_       1.9200    223.6000
- 2.0  18     c3m_   si_       1.8090    238.0000
- 2.0  18     c3m_   i_        2.1200    200.0000
- 2.0  18     c4m_   c4m_      1.5520    322.7158
- 2.0  18     c4m_   c_        1.5260    322.7158
- 2.0  18     c4m_   c'_       1.5200    283.0924
- 2.0  18     c4m_   cp_       1.5100    283.0924
- 2.0  18     c4m_   c=_       1.5000    322.8000
- 2.0  18     c4m_   c=_1      1.5000    322.8000
- 2.0  18     c4m_   c=_2      1.5000    322.8000
- 2.0  18     c4m_   c=_3      1.5000    322.8000
- 2.0  18     c4m_   ct_       1.4000    340.0000
- 2.0  18     c4m_   na_       1.4700    356.5988
- 2.0  18     c4m_   n3m_      1.4700    356.5988
- 2.0  18     c4m_   n4m_      1.4670    356.5988
- 2.0  18     c4m_   n_        1.4600    377.5752
- 2.0  18     c4m_   np_       1.4750    336.8000
- 2.0  18     c4m_   n=_       1.4750    336.8000
- 2.0  18     c4m_   n=_1      1.4750    336.8000
- 2.0  18     c4m_   n=_2      1.4750    336.8000
- 2.0  18     c4m_   n=_3      1.4750    336.8000
- 2.0  18     c4m_   n+_       1.4620    270.8836
- 2.0  18     c4m_   o_        1.4250    273.2000
- 2.0  18     c4m_   o'_       1.3800    318.9484
- 2.0  18     c4m_   o3e_      1.4250    273.2000
- 2.0  18     c4m_   o4e_      1.4462    273.2000
- 2.0  18     c4m_   op_       1.3800    346.5484
- 2.0  18     c4m_   s_        1.8000    228.0000
- 2.0  18     c4m_   sp_       1.7700    242.5324
- 2.0  18     c4m_   s'_       1.7700    257.3324
- 2.0  18     c4m_   s3e_      1.8000    228.0000
- 2.0  18     c4m_   s4e_      1.8470    228.0000
- 2.0  18     c4m_   h_        1.1050    340.6175
- 2.0  18     c4m_   p_        1.7500    249.1344
- 2.0  18     c4m_   f_        1.3630    496.0000
- 2.0  18     c4m_   cl_       1.7610    314.0000
- 2.0  18     c4m_   br_       1.9200    223.6000
- 2.0  18     c4m_   si_       1.8090    238.0000
- 2.0  18     c4m_   i_        2.1200    200.0000
- 2.0  18     c_     n3m_      1.4700    356.5988
- 2.0  18     c_     n4m_      1.4700    356.5988
- 2.0  18     c'_    n3m_      1.4460    272.0000
- 2.0  18     c'_    n4m_      1.4000    332.0000
- 2.0  18     c'_    s3e_      1.7700    175.0035
- 2.0  18     c'_    s4e_      1.7700    175.0035
- 2.0  18     cp_    n3m_      1.4200    280.0000
- 2.0  18     cp_    n4m_      1.4200    280.0000
- 2.0  18     cp_    s3e       1.7300    228.0000
- 2.0  18     cp_    s4e       1.7300    228.0000
- 2.0  18     c=_    n3m_      1.4370    273.7168
- 2.0  18     c=_    n4m_      1.4370    273.7168
- 2.0  18     c=_1   n3m_      1.4370    273.7168
- 2.0  18     c=_1   n4m_      1.4370    273.7168
- 2.0  18     c=_2   n3m_      1.4370    273.7168
- 2.0  18     c=_2   n4m_      1.4370    273.7168
- 2.0  18     c=_3   n3m_      1.4370    273.7168
- 2.0  18     c=_3   n4m_      1.4370    273.7168
- 2.0  18     c=_    s3e_      1.7750    254.9440
- 2.0  18     c=_    s4e_      1.7750    254.9440
- 2.0  18     c=_1   s3e_      1.7750    254.9440
- 2.0  18     c=_1   s4e_      1.7750    254.9440
- 2.0  18     c=_2   s3e_      1.7750    254.9440
- 2.0  18     c=_2   s4e_      1.7750    254.9440
- 2.0  18     c=_3   s3e_      1.7750    254.9440
- 2.0  18     c=_3   s4e_      1.7750    254.9440
- 2.0  18     ct_    n3m_      1.3820    286.8096
- 2.0  18     ct_    n4m_      1.3820    286.8096
- 2.0  18     ct_    s3e_      1.7200    271.4328
- 2.0  18     ct_    s4e_      1.7200    271.4328
- 2.0  18     na_    n3m_      1.3940    220.8000
- 2.0  18     na_    n4m_      1.3940    220.8000
- 2.0  18     na_    s3e_      1.7320    206.9404
- 2.0  18     na_    s4e_      1.7320    206.9404
- 2.0  18     n3m_   n3m_      1.3940    220.8000
- 2.0  18     n3m_   n4m_      1.3940    220.8000
- 2.0  18     n3m_   n_        1.3670    221.6968
- 2.0  18     n3m_   np_       1.3670    274.4968
- 2.0  18     n3m_   n=_       1.3670    274.4968
- 2.0  18     n3m_   n=_1      1.3670    274.4968
- 2.0  18     n3m_   n=_2      1.3670    274.4968
- 2.0  18     n3m_   n=_3      1.3670    274.4968
- 2.0  18     n3m_   n+_       1.3940    211.1592
- 2.0  18     n3m_   o_        1.3250    301.3500
- 2.0  18     n3m_   op_       1.3120    274.1760
- 2.0  18     n3m_   o'_       1.3120    246.5760
- 2.0  18     n3m_   s_        1.7320    206.9404
- 2.0  18     n3m_   sp_       1.7020    190.9752
- 2.0  18     n3m_   s'_       1.7020    205.7752
- 2.0  18     n3m_   s3e_      1.7320    206.9404
- 2.0  18     n3m_   s4e_      1.7320    206.9404
- 2.0  18     n3m_   p_        1.6820    210.5400
- 2.0  18     n3m_   h_        1.0260    457.4592
- 2.0  18     n3m_   f_        1.3520    200.9852
- 2.0  18     n3m_   cl_       1.6890    226.4260
- 2.0  18     n3m_   br_       1.8370    203.8340
- 2.0  18     n3m_   i_        2.0230    184.0104
- 2.0  18     n3m_   si_       1.7920    204.4236
- 2.0  18     n4m_   n4m_      1.3940    220.8000
- 2.0  18     n4m_   n_        1.3670    221.6968
- 2.0  18     n4m_   np_       1.3670    274.4968
- 2.0  18     n4m_   n=_       1.3670    274.4968
- 2.0  18     n4m_   n=_1      1.3670    274.4968
- 2.0  18     n4m_   n=_2      1.3670    274.4968
- 2.0  18     n4m_   n=_3      1.3670    274.4968
- 2.0  18     n4m_   n+_       1.3940    211.1592
- 2.0  18     n4m_   o_        1.3250    301.3500
- 2.0  18     n4m_   op_       1.3120    274.1760
- 2.0  18     n4m_   o'_       1.3120    246.5760
- 2.0  18     n4m_   s_        1.7320    206.9404
- 2.0  18     n4m_   sp_       1.7020    190.9752
- 2.0  18     n4m_   s'_       1.7020    205.7752
- 2.0  18     n4m_   s3e_      1.7320    206.9404
- 2.0  18     n4m_   s4e_      1.7320    206.9404
- 2.0  18     n4m_   p_        1.6820    210.5400
- 2.0  18     n4m_   h_        1.0260    457.4592
- 2.0  18     n4m_   f_        1.3520    200.9852
- 2.0  18     n4m_   cl_       1.6890    226.4260
- 2.0  18     n4m_   br_       1.8370    203.8340
- 2.0  18     n4m_   i_        2.0230    184.0104
- 2.0  18     n4m_   si_       1.7920    204.4236
- 2.0  18     n_     s3e_      1.7050    210.6208
- 2.0  18     n_     s4e_      1.7050    210.6208
- 2.0  18     np_    s3e_      1.7050    263.4208
- 2.0  18     np_    s4e_      1.7050    263.4208
- 2.0  18     n=_    s3e_      1.7050    263.4208
- 2.0  18     n=_    s4e_      1.7050    263.4208
- 2.0  18     n=_1   s3e_      1.7050    263.4208
- 2.0  18     n=_1   s4e_      1.7050    263.4208
- 2.0  18     n=_2   s3e_      1.7050    263.4208
- 2.0  18     n=_2   s4e_      1.7050    263.4208
- 2.0  18     n=_3   s3e_      1.7050    263.4208
- 2.0  18     n=_3   s4e_      1.7050    263.4208
- 2.0  18     o_     s3e_      1.6930    288.0848
- 2.0  18     o_     s4e_      1.6930    288.0848
- 2.0  18     op_    s3e_      1.6800    266.7748
- 2.0  18     op_    s4e_      1.6800    266.7748
- 2.0  18     o'_    s3e_      1.6500    239.5744
- 2.0  18     o'_    s4e_      1.6500    239.5744
- 2.0  18     s_     s3e_      2.1000    160.0000
- 2.0  18     s_     s4e_      2.1000    160.0000
- 2.0  18     sp_    s3e_      2.0400    175.1260
- 2.0  18     sp_    s4e_      2.0400    175.1260
- 2.0  18     s'_    s3e_      2.0400    189.9260
- 2.0  18     s'_    s4e_      2.0400    189.9260
- 2.0  18     s3e_   s3e_      2.0000    180.0000
- 2.0  18     s3e_   s4e_      2.0000    180.0000
- 2.0  18     s3e_   p_        2.0200    186.8792
- 2.0  18     s3e_   h_        1.3300    274.1288
- 2.0  18     s3e_   f_        1.6900    204.8184
- 2.0  18     s3e_   cl_       2.0270    212.0812
- 2.0  18     s3e_   br_       2.1750    187.8836
- 2.0  18     s3e_   i_        2.3610    167.7624
- 2.0  18     s3e_   si_       2.1300    177.2928
- 2.0  18     s4e_   s4e_      2.0000    180.0000
- 2.0  18     s4e_   p_        2.0200    186.8792
- 2.0  18     s4e_   h_        1.3300    274.1288
- 2.0  18     s4e_   f_        1.6900    204.8184
- 2.0  18     s4e_   cl_       2.0270    212.0812
- 2.0  18     s4e_   br_       2.1750    187.8836
- 2.0  18     s4e_   i_        2.3610    167.7624
- 2.0  18     s4e_   si_       2.1300    177.2928
- 2.0  18     c_     c_        1.5260    322.7158
- 2.0  18     c_     c'_       1.5200    283.0924
- 2.0  18     c_     cp_       1.5100    283.0924
- 2.0  18     c_     c=_       1.5000    322.8000
- 2.0  18     c_     c=_1      1.5000    322.8000
- 2.0  18     c_     c=_2      1.5000    322.8000
- 2.0  18     c_     c=_3      1.5000    322.8000
- 2.0  18     c_     ct_       1.4000    340.0000
- 2.0  18     c_     na_       1.4700    356.5988
- 2.0  18     c_     n_        1.4600    377.5752
- 2.0  18     c_     np_       1.4750    336.8000
- 2.0  18     c_     n=_       1.4750    336.8000
- 2.0  18     c_     n=_1      1.4750    336.8000
- 2.0  18     c_     n=_2      1.4750    336.8000
- 2.0  18     c_     n=_3      1.4750    336.8000
- 2.0  18     c_     n+_       1.4620    270.8836
- 2.0  18     c_     o_        1.4250    273.2000
- 2.0  18     c_     op_       1.3800    346.5484
- 2.0  18     c_     o'_       1.3800    318.9484
- 2.0  18     c_     s_        1.8000    228.0000
- 2.0  18     c_     sp_       1.7700    242.5324
- 2.0  18     c_     s'_       1.7700    257.3324
- 2.0  18     c_     h_        1.1050    340.6175
- 2.0  18     c_     p_        1.7500    249.1344
- 2.0  18     c_     f_        1.3630    496.0000
- 2.0  18     c_     cl_       1.7610    314.0000
- 2.0  18     c_     br_       1.9200    223.6000
- 2.0  18     c_     si_       1.8090    238.0000
- 2.0  18     c_     i_        2.1200    200.0000
- 2.0  18     c'_    c'_       1.5000    266.4000
- 2.0  18     c'_    cp_       1.5000    284.3316
- 2.0  18     c'_    c=_       1.5000    322.8000
- 2.0  18     c'_    c=_1      1.5000    322.8000
- 2.0  18     c'_    c=_2      1.5000    322.8000
- 2.0  18     c'_    c=_3      1.5000    322.8000
- 2.0  18     c'_    ct_       1.4200    311.1492
- 2.0  18     c'_    n_        1.3600    388.0000
- 2.0  18     c'_    n=_       1.4050    296.2996
- 2.0  18     c'_    n=_1      1.4050    296.2996
- 2.0  18     c'_    n=_2      1.4050    296.2996
- 2.0  18     c'_    n=_3      1.4050    296.2996
- 2.0  18     c'_    np_       1.4050    296.2996
- 2.0  18     c'_    o_        1.3400    400.0000
- 2.0  18     c'_    o'_       1.2200    615.3220
- 2.0  18     c'_    o-_       1.2500    572.8860
- 2.0  18     c'_    op_       1.3500    294.1008
- 2.0  18     c'_    s_        1.7700    175.0035
- 2.0  18     c'_    s'_       1.6110    510.2775
- 2.0  18     c'_    s-_       1.6800    280.3060
- 2.0  18     c'_    sp_       1.7400    215.3532
- 2.0  18     c'_    h_        1.1050    340.6175
- 2.0  18     c'_    p_        1.7200    241.3820
- 2.0  18     c'_    f_        1.3900    217.7092
- 2.0  18     c'_    cl_       1.7270    249.8588
- 2.0  18     c'_    br_       1.8750    228.2808
- 2.0  18     c'_    si_       1.8300    239.3552
- 2.0  18     c'_    i_        2.0610    208.6024
- 2.0  18     cp_    cp_       1.3900    480.0000
- 2.0  18     cp_    c=_       1.5000    322.8000
- 2.0  18     cp_    c=_1      1.5000    322.8000
- 2.0  18     cp_    c=_2      1.5000    322.8000
- 2.0  18     cp_    c=_3      1.5000    322.8000
- 2.0  18     cp_    ct_       1.4000    321.6716
- 2.0  18     cp_    na_       1.4120    257.7752
- 2.0  18     cp_    n_        1.4200    280.0000
- 2.0  18     cp_    n=_       1.3850    316.0380
- 2.0  18     cp_    n=_1      1.3850    316.0380
- 2.0  18     cp_    n=_2      1.3850    316.0380
- 2.0  18     cp_    n=_3      1.3850    316.0380
- 2.0  18     cp_    np_       1.3500    440.0000
- 2.0  18     cp_    n+_       1.4120    251.3344
- 2.0  18     cp_    o_        1.3700    384.0000
- 2.0  18     cp_    o'_       1.3300    297.4852
- 2.0  18     cp_    op_       1.3700    420.0000
- 2.0  18     cp_    s_        1.7300    228.0000
- 2.0  18     cp_    s'_       1.7200    239.8024
- 2.0  18     cp_    sp_       1.7106    320.0000
- 2.0  18     cp_    h_        1.0800    363.4164
- 2.0  18     cp_    p_        1.7000    235.0428
- 2.0  18     cp_    f_        1.3630    496.0000
- 2.0  18     cp_    cl_       1.7610    314.0000
- 2.0  18     cp_    br_       1.9200    223.6000
- 2.0  18     cp_    i_        2.0410    217.4512
- 2.0  18     cp_    si_       1.8100    225.1676
- 2.0  18     ci_    ci_       1.3900    280.0000
- 2.0  18     ci_    ni_       1.3800    320.0000
- 2.0  18     ci_    h_        1.0800    363.4164
- 2.0  18     c=_    c=_       1.3300    655.2000
- 2.0  18     c=_3   c=_3      1.3300    655.2000
- 2.0  18     c=_1   c=_3      1.3300    655.2000
- 2.0  18     c=_2   c=_2      1.4100    480.0000
- 2.0  18     c=_1   c=_2      1.4800    320.0000
- 2.0  18     c=_1   c=_1      1.4800    320.0000
- 2.0  18     c=_2   c=_3      1.4800    320.0000
- 2.0  18     c=_    ct_       1.4250    337.6424
- 2.0  18     c=_    na_       1.4370    273.7168
- 2.0  18     c=_    n_        1.4100    279.0740
- 2.0  18     c=_1   ct_       1.4250    337.6424
- 2.0  18     c=_1   na_       1.4370    273.7168
- 2.0  18     c=_1   n_        1.4100    279.0740
- 2.0  18     c=_2   ct_       1.4250    337.6424
- 2.0  18     c=_2   na_       1.4370    273.7168
- 2.0  18     c=_2   n_        1.4100    279.0740
- 2.0  18     c=_3   ct_       1.4250    337.6424
- 2.0  18     c=_3   na_       1.4370    273.7168
- 2.0  18     c=_3   n_        1.4100    279.0740
- 2.0  18     c=_    n=_       1.2600    560.0000
- 2.0  18     c=_3   n=_3      1.2600    560.0000
- 2.0  18     c=_1   n=_3      1.2600    560.0000
- 2.0  18     c=_3   n=_1      1.2600    560.0000
- 2.0  18     c=_2   n=_2      1.3430    493.5268
- 2.0  18     c=_1   n=_2      1.4100    331.8740
- 2.0  18     c=_2   n=_1      1.4100    331.8740
- 2.0  18     c=_1   n=_1      1.4100    331.8740
- 2.0  18     c=_3   n=_2      1.4100    331.8740
- 2.0  18     c=_2   n=_3      1.4100    331.8740
- 2.0  18     c=_    np_       1.4100    331.8740
- 2.0  18     c=_    o_        1.3680    355.1988
- 2.0  18     c=_    op_       1.3550    340.5116
- 2.0  18     c=_    o'_       1.3550    312.9116
- 2.0  18     c=_    h_        1.0900    361.6000
- 2.0  18     c=_    p_        1.7250    250.9988
- 2.0  18     c=_    s_        1.7750    254.9440
- 2.0  18     c=_    sp_       1.7450    240.9880
- 2.0  18     c=_    s'_       1.7450    255.7880
- 2.0  18     c=_    f_        1.3950    285.1320
- 2.0  18     c=_    cl_       1.7320    278.5132
- 2.0  18     c=_    br_       1.8800    253.7008
- 2.0  18     c=_    i_        2.0660    233.4432
- 2.0  18     c=_    si_       1.8350    241.0424
- 2.0  18     c=_1   np_       1.4100    331.8740
- 2.0  18     c=_1   o_        1.3680    355.1988
- 2.0  18     c=_1   op_       1.3550    340.5116
- 2.0  18     c=_1   o'_       1.3550    312.9116
- 2.0  18     c=_1   h_        1.0900    361.6000
- 2.0  18     c=_1   p_        1.7250    250.9988
- 2.0  18     c=_1   s_        1.7750    254.9440
- 2.0  18     c=_1   sp_       1.7450    240.9880
- 2.0  18     c=_1   s'_       1.7450    255.7880
- 2.0  18     c=_1   f_        1.3950    285.1320
- 2.0  18     c=_1   cl_       1.7320    278.5132
- 2.0  18     c=_1   br_       1.8800    253.7008
- 2.0  18     c=_1   i_        2.0660    233.4432
- 2.0  18     c=_1   si_       1.8350    241.0424
- 2.0  18     c=_2   np_       1.4100    331.8740
- 2.0  18     c=_2   o_        1.3680    355.1988
- 2.0  18     c=_2   op_       1.3550    340.5116
- 2.0  18     c=_2   o'_       1.3550    312.9116
- 2.0  18     c=_2   h_        1.0900    361.6000
- 2.0  18     c=_2   p_        1.7250    250.9988
- 2.0  18     c=_2   s_        1.7750    254.9440
- 2.0  18     c=_2   sp_       1.7450    240.9880
- 2.0  18     c=_2   s'_       1.7450    255.7880
- 2.0  18     c=_2   f_        1.3950    285.1320
- 2.0  18     c=_2   cl_       1.7320    278.5132
- 2.0  18     c=_2   br_       1.8800    253.7008
- 2.0  18     c=_2   i_        2.0660    233.4432
- 2.0  18     c=_2   si_       1.8350    241.0424
- 2.0  18     c=_3   np_       1.4100    331.8740
- 2.0  18     c=_3   o_        1.3680    355.1988
- 2.0  18     c=_3   op_       1.3550    340.5116
- 2.0  18     c=_3   o'_       1.3550    312.9116
- 2.0  18     c=_3   h_        1.0900    361.6000
- 2.0  18     c=_3   p_        1.7250    250.9988
- 2.0  18     c=_3   s_        1.7750    254.9440
- 2.0  18     c=_3   sp_       1.7450    240.9880
- 2.0  18     c=_3   s'_       1.7450    255.7880
- 2.0  18     c=_3   f_        1.3950    285.1320
- 2.0  18     c=_3   cl_       1.7320    278.5132
- 2.0  18     c=_3   br_       1.8800    253.7008
- 2.0  18     c=_3   i_        2.0660    233.4432
- 2.0  18     c=_3   si_       1.8350    241.0424
- 2.0  18     cr_    n=_       1.2600    560.0000
- 2.0  18     cr_    n=_1      1.2600    560.0000
- 2.0  18     cr_    n=_2      1.2600    560.0000
- 2.0  18     cr_    n=_3      1.2600    560.0000
- 2.0  18     cr_    n_        1.3200    388.0000
- 2.0  18     ct_    ct_       1.2040    800.0000
- 2.0  18     ct_    nt_       1.1580    880.0000
- 2.0  18     ct_    na_       1.3820    286.8096
- 2.0  18     ct_    n_        1.3550    289.4448
- 2.0  18     ct_    n=_       1.3550    342.2448
- 2.0  18     ct_    n=_1      1.3550    342.2448
- 2.0  18     ct_    n=_2      1.3550    342.2448
- 2.0  18     ct_    n=_3      1.3550    342.2448
- 2.0  18     ct_    n+_       1.3820    278.3768
- 2.0  18     ct_    o_        1.3130    367.8164
- 2.0  18     ct_    s_        1.7200    271.4328
- 2.0  18     ct_    op_       1.3000    346.4680
- 2.0  18     ct_    o'_       1.3000    318.8680
- 2.0  18     ct_    sp_       1.6900    256.0344
- 2.0  18     ct_    s'_       1.6900    270.8344
- 2.0  18     ct_    p_        1.6700    273.4668
- 2.0  18     ct_    h_        1.0530    316.9016
- 2.0  18     ct_    f_        1.3400    278.3932
- 2.0  18     ct_    cl_       1.6770    292.1952
- 2.0  18     ct_    br_       1.8250    268.8528
- 2.0  18     ct_    i_        2.0110    248.9268
- 2.0  18     ct_    si_       1.7800    267.2964
- 2.0  18     na_    na_       1.3940    220.8000
- 2.0  18     na_    n_        1.3670    221.6968
- 2.0  18     na_    np_       1.3670    274.4968
- 2.0  18     na_    n=_       1.3670    274.4968
- 2.0  18     na_    n=_1      1.3670    274.4968
- 2.0  18     na_    n=_2      1.3670    274.4968
- 2.0  18     na_    n=_3      1.3670    274.4968
- 2.0  18     na_    n+_       1.3940    211.1592
- 2.0  18     na_    o_        1.3250    301.3500
- 2.0  18     na_    s_        1.7320    206.9404
- 2.0  18     na_    op_       1.3120    274.1760
- 2.0  18     na_    o'_       1.3120    246.5760
- 2.0  18     na_    sp_       1.7020    190.9752
- 2.0  18     na_    s'_       1.7020    205.7752
- 2.0  18     na_    p_        1.6820    210.5400
- 2.0  18     na_    h_        1.0260    457.4592
- 2.0  18     na_    f_        1.3520    200.9852
- 2.0  18     na_    cl_       1.6890    226.4260
- 2.0  18     na_    br_       1.8370    203.8340
- 2.0  18     na_    i_        2.0230    184.0104
- 2.0  18     na_    si_       1.7920    204.4236
- 2.0  18     n_     n_        1.3400    220.0000
- 2.0  18     n_     np_       1.3400    272.8000
- 2.0  18     n_     n=_       1.3400    272.8000
- 2.0  18     n_     n=_1      1.3400    272.8000
- 2.0  18     n_     n=_2      1.3400    272.8000
- 2.0  18     n_     n=_3      1.3400    272.8000
- 2.0  18     n_     n+_       1.3670    210.6360
- 2.0  18     n_     o_        1.2980    301.2632
- 2.0  18     n_     s_        1.7050    210.6208
- 2.0  18     n_     op_       1.2850    267.1080
- 2.0  18     n_     o'_       1.2850    239.5080
- 2.0  18     n_     sp_       1.6750    193.4844
- 2.0  18     n_     s'_       1.6750    208.2844
- 2.0  18     n_     p_        1.6550    219.9524
- 2.0  18     n_     h_        1.0260    483.4512
- 2.0  18     n_     f_        1.3250    189.3856
- 2.0  18     n_     cl_       1.6620    227.5604
- 2.0  18     n_     br_       1.8100    206.3980
- 2.0  18     n_     i_        1.9960    186.6972
- 2.0  18     n_     si_       1.7650    216.8064
- 2.0  18     np_    np_       1.3400    408.0000
- 2.0  18     np_    n=_       1.3400    325.6000
- 2.0  18     np_    n=_1      1.3400    325.6000
- 2.0  18     np_    n=_2      1.3400    325.6000
- 2.0  18     np_    n=_3      1.3400    325.6000
- 2.0  18     np_    n+_       1.3670    263.4360
- 2.0  18     np_    o_        1.2980    354.0632
- 2.0  18     np_    o'_       1.2850    292.3080
- 2.0  18     np_    op_       1.2850    319.9080
- 2.0  18     np_    s_        1.7050    263.4208
- 2.0  18     np_    s'_       1.6750    261.0844
- 2.0  18     np_    sp_       1.6750    246.2844
- 2.0  18     np_    p_        1.6550    272.7524
- 2.0  18     np_    h_        1.0260    483.4512
- 2.0  18     np_    f_        1.3250    242.1856
- 2.0  18     np_    cl_       1.6620    280.3604
- 2.0  18     np_    br_       1.8100    259.1980
- 2.0  18     np_    i_        1.9960    239.4972
- 2.0  18     np_    si_       1.7650    269.6064
- 2.0  18     n=_    n=_       1.2100    651.2000
- 2.0  18     n=_3   n=_3      1.2100    651.2000
- 2.0  18     n=_1   n=_3      1.2100    651.2000
- 2.0  18     n=_2   n=_2      1.2760    488.0000
- 2.0  18     n=_1   n=_2      1.3400    325.6000
- 2.0  18     n=_1   n=_1      1.3400    325.6000
- 2.0  18     n=_2   n=_3      1.3400    325.6000
- 2.0  18     n=_    n+_       1.3670    263.4360
- 2.0  18     n=_    o_        1.2980    354.0632
- 2.0  18     n=_1   n+_       1.3670    263.4360
- 2.0  18     n=_1   o_        1.2980    354.0632
- 2.0  18     n=_2   n+_       1.3670    263.4360
- 2.0  18     n=_2   o_        1.2980    354.0632
- 2.0  18     n=_3   n+_       1.3670    263.4360
- 2.0  18     n=_3   o_        1.2980    354.0632
- 2.0  18     n=_    o'_       1.1600    575.8720
- 2.0  18     n=_1   o'_       1.2850    292.3080
- 2.0  18     n=_2   o'_       1.2225    434.0900
- 2.0  18     n=_3   o'_       1.1600    575.8720
- 2.0  18     n=_    op_       1.2850    319.9080
- 2.0  18     n=_1   op_       1.2850    319.9080
- 2.0  18     n=_2   op_       1.2850    319.9080
- 2.0  18     n=_3   op_       1.2850    319.9080
- 2.0  18     np_    o-_       1.2850    319.9080
- 2.0  18     n=_    o-_       1.2850    319.9080
- 2.0  18     n=_1   o-_       1.2850    319.9080
- 2.0  18     n=_2   o-_       1.2850    319.9080
- 2.0  18     n=_3   o-_       1.2850    319.9080
- 2.0  18     n=_    s_        1.7050    263.4208
- 2.0  18     n=_1   s_        1.7050    263.4208
- 2.0  18     n=_2   s_        1.7050    263.4208
- 2.0  18     n=_3   s_        1.7050    263.4208
- 2.0  18     n=_    sp_       1.6750    246.2844
- 2.0  18     n=_1   sp_       1.6750    246.2844
- 2.0  18     n=_2   sp_       1.6750    246.2844
- 2.0  18     n=_3   sp_       1.6750    246.2844
- 2.0  18     n=_    s'_       1.5900    489.2400
- 2.0  18     n=_1   s'_       1.6750    261.0844
- 2.0  18     n=_2   s'_       1.6325    375.1624
- 2.0  18     n=_3   s'_       1.5900    489.2400
- 2.0  18     n=_    p_        1.6550    272.7524
- 2.0  18     n=_    h_        1.0380    551.2061
- 2.0  18     n=_    f_        1.3250    242.1856
- 2.0  18     n=_    cl_       1.6620    280.3604
- 2.0  18     n=_    br_       1.8100    259.1980
- 2.0  18     n=_    i_        1.9960    239.4972
- 2.0  18     n=_    si_       1.7650    269.6064
- 2.0  18     n=_1   p_        1.6550    272.7524
- 2.0  18     n=_1   h_        1.0380    551.2061
- 2.0  18     n=_1   f_        1.3250    242.1856
- 2.0  18     n=_1   cl_       1.6620    280.3604
- 2.0  18     n=_1   br_       1.8100    259.1980
- 2.0  18     n=_1   i_        1.9960    239.4972
- 2.0  18     n=_1   si_       1.7650    269.6064
- 2.0  18     n=_2   p_        1.6550    272.7524
- 2.0  18     n=_2   h_        1.0380    551.2061
- 2.0  18     n=_2   f_        1.3250    242.1856
- 2.0  18     n=_2   cl_       1.6620    280.3604
- 2.0  18     n=_2   br_       1.8100    259.1980
- 2.0  18     n=_2   i_        1.9960    239.4972
- 2.0  18     n=_2   si_       1.7650    269.6064
- 2.0  18     n=_3   p_        1.6550    272.7524
- 2.0  18     n=_3   h_        1.0380    551.2061
- 2.0  18     n=_3   f_        1.3250    242.1856
- 2.0  18     n=_3   cl_       1.6620    280.3604
- 2.0  18     n=_3   br_       1.8100    259.1980
- 2.0  18     n=_3   i_        1.9960    239.4972
- 2.0  18     n=_3   si_       1.7650    269.6064
- 2.0  18     n+_    n+_       1.3940    193.5604
- 2.0  18     n+_    o_        1.3250    291.0020
- 2.0  18     n+_    s_        1.7320    200.1168
- 2.0  18     n+_    op_       1.3120    261.7060
- 2.0  18     n+_    o'_       1.3120    234.1060
- 2.0  18     n+_    sp_       1.7020    183.2952
- 2.0  18     n+_    s'_       1.7020    198.0952
- 2.0  18     n+_    p_        1.6820    209.1536
- 2.0  18     n+_    h_        1.0650    461.1848
- 2.0  18     n+_    f_        1.3520    178.0372
- 2.0  18     n+_    cl_       1.6890    217.7248
- 2.0  18     n+_    br_       1.8370    196.5940
- 2.0  18     n+_    i_        2.0230    177.2764
- 2.0  18     n+_    si_       1.7920    206.9412
- 2.0  18     nz_    nz_       1.0976   1632.4955
- 2.0  18     nt_    nt_       1.0976   1632.4955
- 2.0  18     o_     o_        1.2080    833.6868
- 2.0  18     o_     s_        1.6930    288.0848
- 2.0  18     o_     op_       1.2430    350.7720
- 2.0  18     o_     o'_       1.2430    323.1720
- 2.0  18     o_     sp_       1.6330    271.9584
- 2.0  18     o_     s'_       1.6330    286.7584
- 2.0  18     o_     p_        1.6100    245.2000
- 2.0  18     o_     si_       1.6650    392.8000
- 2.0  18     o_     h_        0.9600    493.8480
- 2.0  18     o_     f_        1.4180    224.0000
- 2.0  18     o_     cl_       1.6500    307.0632
- 2.0  18     o_     br_       1.7980    284.7988
- 2.0  18     o_     i_        1.9840    264.9868
- 2.0  18     o'_    o'_       1.1100    484.8000
- 2.0  18     o'_    op_       1.2300    272.4000
- 2.0  18     o'_    s_        1.5900    360.4188
- 2.0  18     o'_    sp_       1.5600    341.2736
- 2.0  18     o'_    s'_       1.5400    421.5188
- 2.0  18     o'_    p_        1.4800    524.0000
- 2.0  18     o'_    h_        0.9830    458.4610
- 2.0  18     o'_    f_        1.2700    204.0505
- 2.0  18     o'_    cl_       1.6070    251.7939
- 2.0  18     o'_    br_       1.7550    233.2954
- 2.0  18     o'_    i_        1.9410    213.2317
- 2.0  18     o'_    si_       1.6500    454.7464
- 2.0  18     op_    op_       1.2300    300.0000
- 2.0  18     op_    s_        1.6800    266.7748
- 2.0  18     op_    sp_       1.6500    247.8440
- 2.0  18     op_    s'_       1.6200    262.9744
- 2.0  18     op_    p_        1.6300    286.0904
- 2.0  18     op_    h_        0.9830    486.0610
- 2.0  18     op_    f_        1.2700    231.6505
- 2.0  18     op_    cl_       1.6070    279.3939
- 2.0  18     op_    br_       1.7550    260.8954
- 2.0  18     op_    i_        1.9410    240.8317
- 2.0  18     op_    si        1.5870    292.2400
- 2.0  18     o-_    p_        1.4800    428.0000
- 2.0  18     s_     s_        2.0547    180.0000
- 2.0  18     s_     sp_       2.0400    175.1260
- 2.0  18     s_     s'_       2.0400    189.9260
- 2.0  18     s_     p_        2.0200    186.8792
- 2.0  18     s_     h_        1.3300    274.1288
- 2.0  18     s_     f_        1.6900    204.8184
- 2.0  18     s_     cl_       2.0270    212.0812
- 2.0  18     s_     br_       2.1750    187.8836
- 2.0  18     s_     i_        2.3610    167.7624
- 2.0  18     s_     si_       2.1300    177.2928
- 2.0  18     s'_    s'_       1.9700    320.0000
- 2.0  18     s'_    p_        1.9700    255.2524
- 2.0  18     s'_    h_        1.3730    316.8138
- 2.0  18     s'_    f_        1.6600    195.3021
- 2.0  18     s'_    cl_       1.9970    211.1368
- 2.0  18     s'_    br_       2.1450    187.6017
- 2.0  18     s'_    i_        2.3310    167.6272
- 2.0  18     s'_    si_       2.0800    247.5744
- 2.0  18     s-_    p_        1.9800    210.9800
- 2.0  18     sp_    sp_       2.0100    160.0000
- 2.0  18     sp_    s'_       1.9900    240.0000
- 2.0  18     sp_    p_        1.9900    175.1796
- 2.0  18     sp_    h_        1.3730    236.5449
- 2.0  18     sp_    f_        1.6600    180.5021
- 2.0  18     sp_    cl_       1.9970    196.3368
- 2.0  18     sp_    br_       2.1450    172.8017
- 2.0  18     sp_    i_        2.3310    152.8272
- 2.0  18     sp_    si_       2.1000    167.4260
- 2.0  18     p_     p_        1.9700    176.0000
- 2.0  18     p_     h_        1.4300    224.0000
- 2.0  18     p_     f_        1.5400    230.3664
- 2.0  18     p_     cl_       2.0430    208.8228
- 2.0  18     p_     br_       2.1800    183.1472
- 2.0  18     p_     i_        2.3110    162.7080
- 2.0  18     p_     si_       1.9170    168.2072
- 2.0  18     h_     h_        0.7461    398.7301
- 2.0  18     h_     f_        1.0230    520.7304
- 2.0  18     h_     cl_       1.3600    345.9024
- 2.0  18     h_     br_       1.5080    314.1728
- 2.0  18     h_     i_        1.6940    292.0432
- 2.0  18     h_     si_       1.4630    288.3168
- 2.0  18     d_     d_        0.7416    398.2392
- 2.0  18     f_     f_        1.4170    259.0683
- 2.0  18     f_     cl_       1.6470    207.1180
- 2.0  18     f_     br_       1.7950    193.5000
- 2.0  18     f_     i_        1.9810    174.1664
- 2.0  18     f_     si_       1.5870    297.3400
- 2.0  18     cl_    cl_       1.9880    236.5339
- 2.0  18     cl_    br_       2.1320    209.1876
- 2.0  18     cl_    i_        2.3180    189.3396
- 2.0  18     cl_    si_       2.0870    207.9748
- 2.0  18     br_    br_       2.2900    175.6329
- 2.0  18     br_    i_        2.4660    165.6156
- 2.0  18     br_    si_       2.2350    180.2320
- 2.0  18     i_     i_        2.6620    123.2110
- 2.0  18     i_     si_       2.4210    158.9664
- 2.0  18     si_    si_       2.4200    144.0000
-                                                            
-
-#quadratic_angle      cvff_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver  Ref     I     J     K       Theta0         K2
-!---- ---    ----  ----  ----    --------     -------
- 2.0  18     c3m_  c3m_  c3m_     60.0000     46.0000       
- 2.0  18     c3m_  c3m_  *7      109.5000     46.0000       
- 2.0  18     c4m_  c3m_  *7      109.5000     46.0000       
- 2.0  18     c_    c3m_  *7      109.5000     46.0000       
- 2.0  18     n_    c3m_  *6      109.5000     50.0000       
- 2.0  18     n3m_  c3m_  *6      109.5000     50.0000       
- 2.0  18     n4m_  c3m_  *6      109.5000     50.0000       
- 2.0  18     n3m_  c3m_  c3m_     60.0000     50.0000       
- 2.0  18     n3m_  c3m_  n3m_     60.0000     50.0000       
- 2.0  18     n_    c3m_  c_      112.0000     50.0000       
- 2.0  18     n_    c3m_  c3m_    112.0000     50.0000       
- 2.0  18     n_    c3m_  c4m_    112.0000     50.0000       
- 2.0  18     o_    c3m_  *5      109.5000     70.0000       
- 2.0  18     o'_   c3m_  *5      109.5000     70.0000       
- 2.0  18     o3e_  c3m_  *5      109.5000     70.0000       
- 2.0  18     o3e_  c3m_  c3m_     60.0000     70.0000       
- 2.0  18     o4e_  c3m_  *5      109.5000     70.0000       
- 2.0  18     s_    c3m_  *4      109.5000     62.0000       
- 2.0  18     s'_   c3m_  *4      109.5000     62.0000       
- 2.0  18     s3e_  c3m_  *4      109.5000     62.0000       
- 2.0  18     s3e_  c3m_  c3m_     60.0000     62.0000       
- 2.0  18     s3e_  c3m_  s3e_     60.0000     62.0000       
- 2.0  18     s4e_  c3m_  *4      109.5000     62.0000       
- 2.0  18     h_    c3m_  *2      109.5000     44.0000       
- 2.0  18     f_    c3m_  *3      107.8000     95.0000
- 2.0  18     f_    c3m_  h_      107.1000     62.0000
- 2.0  18     si_   c3m_  *1      112.3000     34.6000
- 2.0  18     *     c3m_  *       109.5000     60.0000       
- 2.0  18     c4m_  c4m_  c4m_     95.0000     46.0000       
- 2.0  18     c4m_  c4m_  n4m_     88.3400     50.0000       
- 2.0  18     c4m_  c4m_  o4e_     91.8400     70.0000       
- 2.0  18     c4m_  c4m_  s4e_     94.5900     62.0000       
- 2.0  18     c3m_  c4m_  *7      109.5000     46.0000       
- 2.0  18     c4m_  c4m_  *7      109.5000     46.0000       
- 2.0  18     c4m_  c4m_  o_      121.0000     46.0000       
- 2.0  18     c_    c4m_  *7      109.5000     46.0000       
- 2.0  18     n_    c4m_  *6      109.5000     50.0000       
- 2.0  18     n3m_  c4m_  *6      109.5000     50.0000       
- 2.0  18     n4m_  c4m_  *6      109.5000     50.0000       
- 2.0  18     n4m_  c4m_  n4m_     88.4000     50.0000       
- 2.0  18     n4m_  c4m_  o4m_     90.0000     70.0000       
- 2.0  18     n4m_  c4m_  s4m_     89.0000     62.0000       
- 2.0  18     n_    c4m_  c_      112.0000     50.0000       
- 2.0  18     n_    c4m_  c3m_    112.0000     50.0000       
- 2.0  18     n_    c4m_  c4m_    112.0000     50.0000       
- 2.0  18     o_    c4m_  *5      109.5000     70.0000       
- 2.0  18     o'_   c4m_  *5      109.5000     70.0000       
- 2.0  18     o3e_  c4m_  *5      109.5000     70.0000       
- 2.0  18     o4e_  c4m_  *5      109.5000     70.0000       
- 2.0  18     o4e_  c4m_  o4e_     90.0000     70.0000       
- 2.0  18     o4e_  c4m_  s4e_     89.0000     70.0000       
- 2.0  18     s_    c4m_  *4      109.5000     62.0000       
- 2.0  18     s'_   c4m_  *4      109.5000     62.0000       
- 2.0  18     s3e_  c4m_  *4      109.5000     62.0000       
- 2.0  18     s4e_  c4m_  s4e_     91.0000     62.0000       
- 2.0  18     s4e_  c4m_  *4      109.5000     62.0000       
- 2.0  18     h_    c4m_  *2      109.5000     44.0000       
- 2.0  18     f_    c4m_  *3      107.8000     95.0000
- 2.0  18     f_    c4m_  h_      107.1000     62.0000
- 2.0  18     si_   c4m_  *1      112.3000     34.6000
- 2.0  18     *     c4m_  *       109.5000     60.0000       
- 2.0  18     c3m_  c_    *7      109.5000     46.0000       
- 2.0  18     c4m_  c_    *7      109.5000     46.0000       
- 2.0  18     n3m_  c_    *6      109.5000     50.0000       
- 2.0  18     n4m_  c_    *6      109.5000     50.0000       
- 2.0  18     n3m_  c_    c_      114.0000     50.0000       
- 2.0  18     n4m_  c_    c_      114.0000     50.0000       
- 2.0  18     n_    c_    c3m_    114.0000     50.0000       
- 2.0  18     n_    c_    c4m_    114.0000     50.0000       
- 2.0  18     s3m_  c_    *4      109.5000     62.0000       
- 2.0  18     s4m_  c_    *4      109.5000     62.0000       
- 2.0  18     c3m_  c'_   *9      120.0000     40.0000       
- 2.0  18     c4m_  c'_   *9      120.0000     40.0000       
- 2.0  18     n3m_  c'_   *8      120.0000     53.5000       
- 2.0  18     n4m_  c'_   *8      120.0000     53.5000       
- 2.0  18     s3e_  c'_   *5      120.0000     40.0000       
- 2.0  18     s4e_  c'_   *5      120.0000     40.0000       
- 2.0  18     n3m_  c'_   c_      114.0000     82.0000       
- 2.0  18     n4m_  c'_   c_      114.0000     82.0000       
- 2.0  18     o'_   c'_   n3m_    125.0000    145.0000       
- 2.0  18     o'_   c'_   n4m_    123.0000    145.0000       
- 2.0  18     c3m_  cp_   *7      120.0000     80.0000       
- 2.0  18     c4m_  cp_   *7      120.0000     80.0000       
- 2.0  18     n3m_  cp_   *6      120.0000    102.0000       
- 2.0  18     n4m_  cp_   *6      120.0000    102.0000       
- 2.0  18     s3e_  cp_   *4      120.0000     89.0000       
- 2.0  18     s4e_  cp_   *4      120.0000     89.0000       
- 2.0  18     c3m_  c=_   *7      120.0000     36.2000       
- 2.0  18     c4m_  c=_   *7      120.0000     36.2000       
- 2.0  18     n3m_  c=_   *6      120.0000     90.0000       
- 2.0  18     n4m_  c=_   *6      120.0000     90.0000       
- 2.0  18     s3e_  c=_   *4      120.0000     40.0000       
- 2.0  18     s4e_  c=_   *4      120.0000     40.0000       
- 2.0  18     c3m_  na_   *9      109.0000     80.0000       
- 2.0  18     c4m_  na_   *9      109.0000     80.0000       
- 2.0  18     n3m_  na_   *8      109.0000     80.0000       
- 2.0  18     n4m_  na_   *8      109.0000     80.0000       
- 2.0  18     s3e_  na_   *5      109.0000     80.0000       
- 2.0  18     s4e_  na_   *5      109.0000     80.0000       
- 2.0  18     c_    n3m_  *9      114.0000     80.0000       
- 2.0  18     c_    n3m_  c3m_    113.0000     80.0000       
- 2.0  18     c3m_  n3m_  c3m_     60.0000     80.0000       
- 2.0  18     n_    n3m_  *8      109.0000     80.0000       
- 2.0  18     n3m_  n3m_  *8      109.0000     80.0000       
- 2.0  18     n4m_  n3m_  *8      109.0000     80.0000       
- 2.0  18     o_    n3m_  *7      109.0000     80.0000       
- 2.0  18     o'_   n3m_  *6      114.0000     80.0000       
- 2.0  18     s_    n3m_  *5      109.0000     80.0000       
- 2.0  18     s3e_  n3m_  *5      109.0000     80.0000       
- 2.0  18     s4e_  n3m_  *5      109.0000     80.0000       
- 2.0  18     s'_   n3m_  *4      114.0000     80.0000       
- 2.0  18     h_    n3m_  *3      110.0000     41.6000       
- 2.0  18     h_    n3m_  c3m_    110.0000     41.6000       
- 2.0  18     f_    n3m_  *2      109.0000     80.0000
- 2.0  18     si_   n3m_  *1      109.0000     41.6000
- 2.0  18     *     n3m_  *       109.0000     80.0000       
- 2.0  18     c_    n4m_  *9      110.0000     80.0000       
- 2.0  18     c4m_  n4m_  c4m_     91.3800     80.0000       
- 2.0  18     n_    n4m_  *8      109.0000     80.0000       
- 2.0  18     n3m_  n4m_  *8      109.0000     80.0000       
- 2.0  18     n4m_  n4m_  *8      109.0000     80.0000       
- 2.0  18     o_    n4m_  *7      109.0000     80.0000       
- 2.0  18     o'_   n4m_  *6      114.0000     80.0000       
- 2.0  18     s_    n4m_  *5      109.0000     80.0000       
- 2.0  18     s3e_  n4m_  *5      109.0000     80.0000       
- 2.0  18     s4e_  n4m_  *5      109.0000     80.0000       
- 2.0  18     s'_   n4m_  *4      114.0000     80.0000       
- 2.0  18     h_    n4m_  *3      110.0000     41.6000       
- 2.0  18     h_    n4m_  c4m_    110.0000     41.6000       
- 2.0  18     f_    n4m_  *2      109.0000     80.0000
- 2.0  18     si_   n4m_  *1      109.0000     41.6000
- 2.0  18     *     n4m_  *       109.0000     80.0000       
- 2.0  18     c3m_  n_    *9      120.0000     50.0000       
- 2.0  18     c4m_  n_    *9      120.0000     50.0000       
- 2.0  18     s3e_  n_    *5      120.0000     50.0000       
- 2.0  18     s4e_  n_    *5      120.0000     50.0000       
- 2.0  18     c3m_  np_   *7      120.0000     75.0000       
- 2.0  18     c4m_  np_   *7      120.0000     75.0000       
- 2.0  18     s3e_  np_   *4      120.0000     75.0000       
- 2.0  18     s4e_  np_   *4      120.0000     75.0000       
- 2.0  18     c3m_  o_    *7      109.5000     60.0000       
- 2.0  18     c4m_  o_    *7      109.5000     60.0000       
- 2.0  18     c3m_  o3e_  c3m_     58.9580     60.0000       
- 2.0  18     c4m_  o4e_  c4m_     91.7370     60.0000       
- 2.0  18     n3m_  o_    *6      120.0000     72.0000       
- 2.0  18     n4m_  o_    *6      120.0010     72.0000       
- 2.0  18     s3e_  o_    *4      109.5000     60.0000       
- 2.0  18     s4e_  o_    *4      109.5000     60.0000       
- 2.0  18     *     op_   *       108.0000     75.0000       
- 2.0  18     si_   op_   *1      106.0000     27.5000       
- 2.0  18     c3m_  s_    *7       99.0000     58.0000       
- 2.0  18     c4m_  s_    *7       99.0000     58.0000       
- 2.0  18     n3m_  s_    *6      113.1000     42.3000       
- 2.0  18     n4m_  s_    *6      113.1000     42.3000       
- 2.0  18     s3e_  s_    *4      103.5000     75.0000       
- 2.0  18     s4e_  s_    *4      103.5000     75.0000       
- 2.0  18     c3m_  s3e_  c3m_     44.5000     58.0000       
- 2.0  18     c3m_  s3e_  *7       99.0000     58.0000       
- 2.0  18     c4m_  s3e_  *7       99.0000     58.0000       
- 2.0  18     c_    s3e_  *7       99.0000     58.0000       
- 2.0  18     n_    s3e_  *6      113.1000     42.3000       
- 2.0  18     n3m_  s3e_  *6      113.1000     42.3000       
- 2.0  18     n4m_  s3e_  *6      113.1000     42.3000       
- 2.0  18     o_    s3e_  *5      113.1000     42.3000       
- 2.0  18     o'_   s3e_  *5      113.1000     42.3000       
- 2.0  18     s3e_  s3e_  *4      103.5000     75.0000       
- 2.0  18     s4e_  s3e_  *4      103.5000     75.0000       
- 2.0  18     s'_   s3e_  *4      109.5000     75.0000       
- 2.0  18     s_    s3e_  *4      109.5000     75.0000       
- 2.0  18     h_    s3e_  *2      112.0000     31.8000       
- 2.0  18     f_    s3e_  *3      109.5000     75.0000
- 2.0  18     si_   s3e_  *1      109.5000     48.0000       
- 2.0  18     *     s3e_  *       109.5000     75.0000       
- 2.0  18     c4m_  s4e_  c4m_     85.9200     58.0000       
- 2.0  18     c3m_  s4e_  *7       99.0000     58.0000       
- 2.0  18     c4m_  s4e_  *7       99.0000     58.0000       
- 2.0  18     c_    s4e_  *7       99.0000     58.0000       
- 2.0  18     n_    s4e_  *6      113.1000     42.3000       
- 2.0  18     n3m_  s4e_  *6      113.1000     42.3000       
- 2.0  18     n4m_  s4e_  *6      113.1000     42.3000       
- 2.0  18     o_    s4e_  *5      113.1000     42.3000       
- 2.0  18     o'_   s4e_  *5      113.1000     42.3000       
- 2.0  18     s3e_  s4e_  *4      103.5000     75.0000       
- 2.0  18     s4e_  s4e_  *4      103.5000     75.0000       
- 2.0  18     s'_   s4e_  *4      109.5000     75.0000       
- 2.0  18     s_    s4e_  *4      109.5000     75.0000       
- 2.0  18     h_    s4e_  *2      112.0000     31.8000       
- 2.0  18     f_    s4e_  *3      109.5000     75.0000
- 2.0  18     si_   s4e_  *1      109.5000     48.0000       
- 2.0  18     *     s4e_  *       109.5000     75.0000       
- 2.0  18     c3m_  sp_   *7       92.5670    126.5060       
- 2.0  18     c4m_  sp_   *7       92.5670    126.5060       
- 2.0  18     c3m_  p_    *9      109.5000     45.0000       
- 2.0  18     c4m_  p_    *9      109.5000     45.0000       
- 2.0  18     c3m_  si_   *7      113.5000     44.4000       
- 2.0  18     c4m_  si_   *7      113.5000     44.4000       
- 2.0  18     c_    c_    *7      109.5000     46.0000       
- 2.0  18     n_    c_    *6      109.5000     50.0000       
- 2.0  18     n_    c_    c_      114.0000     50.0000       
- 2.0  18     o_    c_    *5      109.5000     70.0000       
- 2.0  18     s_    c_    *4      109.5000     62.0000       
- 2.0  18     s'_   c_    *4      109.5000     62.0000       
- 2.0  18     c_    c_    o_      110.5000     46.0000       
- 2.0  18     c_    c_    s_      115.0000     46.0000       
- 2.0  18     h_    c_    *2      109.5000     44.0000       
- 2.0  18     f_    c_    *3      107.8000     95.0000       
- 2.0  18     f_    c_    h_      107.1000     62.0000       
- 2.0  18     si_   c_    *1      112.3000     34.6000       
- 2.0  18     *     c_    *       109.5000     60.0000       
- 2.0  18     c_    c'_   c_      115.0000     40.0000       
- 2.0  18     c_    c'_   *9      120.0000     40.0000       
- 2.0  18     n_    c'_   *8      120.0000     53.5000       
- 2.0  18     o_    c'_   *7      110.0000    122.0000       
- 2.0  18     o'_   c'_   *6      120.0000     68.0000       
- 2.0  18     s_    c'_   *5      120.0000     40.0000       
- 2.0  18     s'_   c'_   *4      123.0000     80.0000       
- 2.0  18     h_    c'_   *2      110.0000     55.0000       
- 2.0  18     n_    c'_   n_      120.0000    102.0000       
- 2.0  18     n_    c'_   c_      114.0000     82.0000       
- 2.0  18     o'_   c'_   o_      123.0000    145.0000       
- 2.0  18     o'_   c'_   h_      120.0000     55.0000       
- 2.0  18     o'_   c'_   n_      123.0000    145.0000       
- 2.0  18     h_    c'_   h_      117.0200     26.3900       
- 2.0  18     f_    c'_   *3      120.0000     99.0000       
- 2.0  18     si_   c'_   *1      120.0000     34.6000       
- 2.0  18     *     c'_   *       120.0000     65.0000       
- 2.0  18     c_    cp_   *7      120.0000     80.0000       
- 2.0  18     n_    cp_   *6      120.0000    102.0000       
- 2.0  18     o_    cp_   *5      120.0000     60.0000       
- 2.0  18     o'_   cp_   *5      120.0000     60.0000       
- 2.0  18     s_    cp_   *4      120.0000     89.0000       
- 2.0  18     s_    cp_   c_      114.0000     89.0000       
- 2.0  18     s'_   cp_   *4      120.0000     60.0000       
- 2.0  18     h_    cp_   *2      120.0000     37.0000       
- 2.0  18     f_    cp_   *3      120.0000     99.0000       
- 2.0  18     si_   cp_   *1      120.0000     34.6000       
- 2.0  18     *     cp_   *       120.0000     65.0000       
- 2.0  18     c_    c=_   *7      120.0000     36.2000       
- 2.0  18     n_    c=_   *6      120.0000     90.0000       
- 2.0  18     o_    c=_   *5      120.0000     68.0000       
- 2.0  18     o'_   c=_   *5      120.0000     68.0000       
- 2.0  18     s'_   c=_   *4      120.0000     40.0000       
- 2.0  18     s_    c=_   *4      120.0000     40.0000       
- 2.0  18     h_    c=_   *2      120.0000     37.5000       
- 2.0  18     f_    c=_   *3      120.0000     96.0000       
- 2.0  18     si_   c=_   *1      120.0000     34.6000       
- 2.0  18     *     c=_   *       120.0000     60.0000       
- 2.0  18     *     ct_   *       180.0000    200.0000       
- 2.0  18     c_    na_   *9      109.0000     80.0000       
- 2.0  18     n_    na_   *8      109.0000     80.0000       
- 2.0  18     o_    na_   *7      109.0000     80.0000       
- 2.0  18     o'_   na_   *6      114.0000     80.0000       
- 2.0  18     s_    na_   *5      109.0000     80.0000       
- 2.0  18     s'_   na_   *4      114.0000     80.0000       
- 2.0  18     f_    na_   *2      109.0000     80.0000       
- 2.0  18     h_    na_   *3      110.0000     41.6000       
- 2.0  18     si_   na_   *1      109.0000     41.6000       
- 2.0  18     *     na_   *       109.0000     80.0000       
- 2.0  18     c_    n_    *9      120.0000     50.0000       
- 2.0  18     n_    n_    *8      120.0000     50.0000       
- 2.0  18     o_    n_    *7      120.0000     50.0000       
- 2.0  18     o'_   n_    *6      120.0000     80.0000       
- 2.0  18     s_    n_    *5      120.0000     50.0000       
- 2.0  18     s'_   n_    *4      120.0000     70.0000       
- 2.0  18     f_    n_    *2      120.0000     50.0000       
- 2.0  18     h_    n_    *3      122.0000     35.0000       
- 2.0  18     si_   n_    *1      120.0000     35.0000       
- 2.0  18     *     n_    *       120.0000     50.0000       
- 2.0  18     c_    np_   *7      120.0000     75.0000       
- 2.0  18     n_    np_   *6      120.0000     75.0000       
- 2.0  18     o_    np_   *5      120.0000     75.0000       
- 2.0  18     o'_   np_   *5      120.0000     75.0000       
- 2.0  18     s_    np_   *4      120.0000     75.0000       
- 2.0  18     s'_   np_   *4      120.0000     75.0000       
- 2.0  18     f_    np_   *2      120.0000     75.0000       
- 2.0  18     h_    np_   *3      120.0000     27.5000       
- 2.0  18     si_   np_   *1      120.0000     27.5000       
- 2.0  18     *     np_   *       120.0000     75.0000       
- 2.0  18     *     nt_   *       180.0        50.0          
- 2.0  18     c_    o_    *7      109.5000     60.0000       
- 2.0  18     n_    o_    *6      120.0000     72.0000       
- 2.0  18     o_    o_    *5      109.5000     60.0000       
- 2.0  18     o'_   o_    *5      109.5000     60.0000       
- 2.0  18     s_    o_    *4      109.5000     60.0000       
- 2.0  18     s'_   o_    *4      109.5000     60.0000       
- 2.0  18     h_    o_    *2      109.0000     58.5000       
- 2.0  18     h_    o*_   h_      104.5000     50.0000       
- 2.0  18     f_    o_    *3      109.5000     60.0000       
- 2.0  18     si_   o_    *1      124.1000     56.4000       
- 2.0  18     si_   o_    si      149.8000     31.1000       
- 2.0  18     *     o_    *       109.5000     60.0000       
- 2.0  18     c_    s_    *7      102.0000     58.0000       
- 2.0  18     n_    s_    *6      113.1000     42.3000       
- 2.0  18     o_    s_    *5      113.1000     42.3000       
- 2.0  18     o'_   s_    *5      113.1000     42.3000       
- 2.0  18     s_    s_    *4      103.5000     75.0000       
- 2.0  18     s'_   s_    *4      109.5000     75.0000       
- 2.0  18     h_    s_    *2      112.0000     31.8000       
- 2.0  18     f_    s_    *3      109.5000     75.0000       
- 2.0  18     si_   s_    *1      109.5000     48.0000       
- 2.0  18     *     s_    *       109.5000     50.0000       
- 2.0  18     c_    sp_   *7       92.5670    126.5060       
- 2.0  18     n_    sp_   *6       92.5670    126.5060       
- 2.0  18     o_    sp_   *5       92.5670    126.5060       
- 2.0  18     o'_   sp_   *5       92.5670    126.5060       
- 2.0  18     s_    sp_   *4       92.5670    126.5060       
- 2.0  18     s'_   sp_   *4       92.5670    126.5060       
- 2.0  18     h_    sp_   *2       96.0000     48.0000       
- 2.0  18     f_    sp_   *3       92.5670    126.5060       
- 2.0  18     si_   sp_   *1       96.0000     48.0000       
- 2.0  18     *     sp_   *        92.5670    120.0000       
- 2.0  18     c_    p_    *9      109.5000     45.0000       
- 2.0  18     n_    p_    *8      109.5000     45.0000       
- 2.0  18     o_    p_    *7      109.5000     45.0000       
- 2.0  18     o'_   p_    *6      120.0000    110.0000       
- 2.0  18     s_    p_    *5      109.5000     45.0000       
- 2.0  18     s'_   p_    *4      120.0000    100.0000       
- 2.0  18     h_    p_    *2      109.5000     45.0000       
- 2.0  18     f_    p_    *3      109.5000     45.0000       
- 2.0  18     si_   p_    *1      109.5000     30.0000       
- 2.0  18     *     p_    *       109.5000     45.0000       
- 2.0  18     c_    si_   *7      113.5000     44.4000       
- 2.0  18     n_    si_   *6      113.5000     44.4000       
- 2.0  18     o_    si_   *5      113.1000     42.3000       
- 2.0  18     s_    si_   *4      113.1000     42.3000       
- 2.0  18     h_    si_   *2      112.0000     31.8000       
- 2.0  18     f_    si_   *3      117.3000     44.1000       
- 2.0  18     si_   si_   *1      113.4000     33.3000       
- 2.0  18     *     si_   *       113.5000     44.4000       
-                                                            
-
-
-
-#torsion_1      cvff_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver  Ref     I     J      K      L           Kphi        n           Phi0
-!---- ---    ----  ----   ----   ----      -------      ------     -------
- 2.0  18     *     c_     n3n_   *          0.0500        3         0.
- 2.0  18     *     c'_    n3n_   *          0.7000        2       180.
- 2.0  18     *     cp_    n3n_   *          0.5000        2       180.
- 2.0  18     *     c=_    n3n_   *          0.5000        2       180.
- 2.0  18     *     c=_1   n3n_   *          0.7000        2       180.
- 2.0  18     *     c=_2   n3n_   *          0.7000        2       180.
- 2.0  18     *     c=_3   n3n_   *          0.7000        2       180.
- 2.0  18     *     ct_    n3n_   *          0.0000        0         0.
- 2.0  18     *     na_    n3n_   *          0.0000        0         0.
- 2.0  18     *     n_     n3n_   *          0.0500        2       180.
- 2.0  18     *     n3n_   n3n_   *          0.0500        2       180.
- 2.0  18     *     np_    n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_    n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_1   n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_2   n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_3   n3n_   *          0.0500        2       180.
- 2.0  18     *     o_     n3n_   *          0.3000        3         0.
- 2.0  18     *     s_     n3n_   *          0.3000        2         0.
- 2.0  18     *     si_    n3n_   *          0.0500        3         0.
- 2.0  18     *     c_     c_     *          0.1580        3         0.
- 2.0  18     *     c_     c'_    *          0.0000        0         0.
- 2.0  18     *     c_     cp_    *          0.0000        0         0.
- 2.0  18     *     c_     c=_    *          0.2110        3         0.
- 2.0  18     *     c_     c=_1   *          0.2110        3         0.
- 2.0  18     *     c_     c=_2   *          0.2110        3         0.
- 2.0  18     *     c_     c=_3   *          0.2110        3         0.
- 2.0  18     *     c_     ct_    *          0.0000        0         0.
- 2.0  18     *     c_     na_    *          0.0500        3         0.
- 2.0  18     *     c_     n_     *          0.0000        0         0.
- 2.0  18     *     c_     np_    *          0.0000        0         0.
- 2.0  18     *     c_     n=_    *          0.0000        0         0.
- 2.0  18     *     c_     n=_1   *          0.0000        0         0.
- 2.0  18     *     c_     n=_2   *          0.0000        0         0.
- 2.0  18     *     c_     n=_3   *          0.0000        0         0.
- 2.0  18     *     c_     o_     *          0.1300        3         0.
- 2.0  18     *     c_     s_     *          0.1367        3         0.
- 2.0  18     *     c_     p_     *          0.0000        0         0.
- 2.0  18     *     c_     si_    *          0.1111        3         0.
- 2.0  18     *     c'_    c'_    *          0.4500        2       180.
- 2.0  18     *     c'_    cp_    *          2.5000        2       180.
- 2.0  18     *     c'_    c=_    *          0.4500        2       180.
- 2.0  18     *     c'_    c=_1   *          0.4500        2       180.
- 2.0  18     *     c'_    c=_2   *          0.4500        2       180.
- 2.0  18     *     c'_    c=_3   *          0.4500        2       180.
- 2.0  18     *     c'_    ct_    *          0.0000        0         0.
- 2.0  18     *     c'_    n_     *          3.2000        2       180.
- 2.0  18     *     c'_    n_     h_         1.2000        2       180.
- 2.0  18     *     c'_    n=_    *          0.9000        2       180.
- 2.0  18     *     c'_    n=_1   *          0.9000        2       180.
- 2.0  18     *     c'_    n=_2   *          0.9000        2       180.
- 2.0  18     *     c'_    n=_3   *          0.9000        2       180.
- 2.0  18     *     c'_    np_    *          5.0000        2       180.
- 2.0  18     *     c'_    np_    h          1.0000        2       180.
- 2.0  18     *     c'_    o_     *          2.2500        2       180.
- 2.0  18     *     c'_    op_    *          2.2500        2       180.
- 2.0  18     *     c'_    s_     *          1.5000        2       180.
- 2.0  18     *     c'_    sp_    *          1.5000        2       180.
- 2.0  18     *     c'_    si_    *          0.0000        0         0.
- 2.0  18     *     cp_    cp_    *          3.0000        2       180.
- 2.0  18     *     cp_    c=_    *          0.5000        2       180.
- 2.0  18     *     cp_    c=_1   *          0.5000        2       180.
- 2.0  18     *     cp_    c=_2   *          0.5000        2       180.
- 2.0  18     *     cp_    c=_3   *          0.5000        2       180.
- 2.0  18     *     cp_    ct_    *          0.0000        0         0.
- 2.0  18     *     cp_    na_    *          2.2500        2       180.
- 2.0  18     *     cp_    n_     *          2.2500        2       180.
- 2.0  18     *     cp_    np_    *          2.0000        2       180.
- 2.0  18     *     cp_    np_    h_         1.0000        2       180.
- 2.0  18     *     cp_    n=_    *          1.2500        2       180.
- 2.0  18     *     cp_    n=_1   *          1.2500        2       180.
- 2.0  18     *     cp_    n=_2   *          1.2500        2       180.
- 2.0  18     *     cp_    n=_3   *          1.2500        2       180.
- 2.0  18     *     cp_    o_     *          1.8000        2       180.
- 2.0  18     *     cp_    o_     h_         0.7500        2       180.
- 2.0  18     *     cp_    op_    *          6.0000        2       180.
- 2.0  18     *     cp_    s_     *          1.5000        2       180.
- 2.0  18     *     cp_    sp_    *          6.0000        2       180.
- 2.0  18     *     cp_    si_    *          0.1667        3         0.
- 2.0  18     *     cp_    p_     *          0.2500        3         0.
- 2.0  18     *     c=_    c=_    *          4.0750        2       180.
- 2.0  18     *     c=_3   c=_3   *          4.0750        2       180.
- 2.0  18     *     c=_1   c=_3   *          4.0750        2       180.
- 2.0  18     *     c=_2   c=_2   *          3.0000        2       180.
- 2.0  18     *     c=_1   c=_1   *          0.6250        2       180.
- 2.0  18     *     c=_1   c=_2   *          0.6250        2       180.
- 2.0  18     *     c=_2   c=_3   *          0.6250        2       180.
- 2.0  18     *     c=_    ct_    *          0.0000        0         0.
- 2.0  18     *     c=_    na_    *          0.0000        0         0.
- 2.0  18     *     c=_    n_     *          1.2500        2       180.
- 2.0  18     *     c=_    np_    *          1.5000        2       180.
- 2.0  18     *     c=_    np_    h_         0.7500        2       180.
- 2.0  18     *     c=_1   ct_    *          0.0000        0         0.
- 2.0  18     *     c=_1   na_    *          0.0000        0         0.
- 2.0  18     *     c=_1   n_     *          1.2500        2       180.
- 2.0  18     *     c=_1   np_    *          1.5000        2       180.
- 2.0  18     *     c=_1   np_    h_         0.7500        2       180.
- 2.0  18     *     c=_2   ct_    *          0.0000        0         0.
- 2.0  18     *     c=_2   na_    *          0.0000        0         0.
- 2.0  18     *     c=_2   n_     *          1.2500        2       180.
- 2.0  18     *     c=_2   np_    *          1.5000        2       180.
- 2.0  18     *     c=_2   np_    h_         0.7500        2       180.
- 2.0  18     *     c=_3   ct_    *          0.0000        0         0.
- 2.0  18     *     c=_3   na_    *          0.0000        0         0.
- 2.0  18     *     c=_3   n_     *          1.2500        2       180.
- 2.0  18     *     c=_3   np_    *          1.5000        2       180.
- 2.0  18     *     c=_3   np_    h_         0.7500        2       180.
- 2.0  18     *     c=_    n=_    *          8.1500        2       180.
- 2.0  18     *     c=_3   n=_3   *          8.1500        2       180.
- 2.0  18     *     c=_1   n=_3   *          8.1500        2       180.
- 2.0  18     *     c=_3   n=_1   *          8.1500        2       180.
- 2.0  18     *     c=_2   n=_2   *          2.5000        2       180.
- 2.0  18     *     c=_1   n=_1   *          0.6250        2       180.
- 2.0  18     *     c=_1   n=_2   *          0.6250        2       180.
- 2.0  18     *     c=_2   n=_1   *          0.6250        2       180.
- 2.0  18     *     c=_2   n=_3   *          0.6250        2       180.
- 2.0  18     *     c=_3   n=_2   *          0.6250        2       180.
- 2.0  18     *     c=_    o_     *          0.9000        2       180.
- 2.0  18     *     c=_    op_    *          4.0000        2       180.
- 2.0  18     *     c=_    s_     *          1.5000        2       180.
- 2.0  18     *     c=_    sp_    *          6.0000        2       180.
- 2.0  18     *     c=_    si_    *          0.2110        3         0.
- 2.0  18     *     c=_    p_     *          1.2500        2       180.
- 2.0  18     *     c=_1   o_     *          0.9000        2       180.
- 2.0  18     *     c=_1   op_    *          4.0000        2       180.
- 2.0  18     *     c=_1   s_     *          1.5000        2       180.
- 2.0  18     *     c=_1   sp_    *          6.0000        2       180.
- 2.0  18     *     c=_1   si_    *          0.2110        3         0.
- 2.0  18     *     c=_1   p_     *          1.2500        2       180.
- 2.0  18     *     c=_2   o_     *          0.9000        2       180.
- 2.0  18     *     c=_2   op_    *          4.0000        2       180.
- 2.0  18     *     c=_2   s_     *          1.5000        2       180.
- 2.0  18     *     c=_2   sp_    *          6.0000        2       180.
- 2.0  18     *     c=_2   si_    *          0.2110        3         0.
- 2.0  18     *     c=_2   p_     *          1.2500        2       180.
- 2.0  18     *     c=_3   o_     *          0.9000        2       180.
- 2.0  18     *     c=_3   op_    *          4.0000        2       180.
- 2.0  18     *     c=_3   s_     *          1.5000        2       180.
- 2.0  18     *     c=_3   sp_    *          6.0000        2       180.
- 2.0  18     *     c=_3   si_    *          0.2110        3         0.
- 2.0  18     *     c=_3   p_     *          1.2500        2       180.
- 2.0  18     *     c+_    n_     *          3.4000        2       180.
- 2.0  18     *     ct_    ct_    *          0.0000        0         0.
- 2.0  18     *     ct_    na_    *          0.0000        0         0.
- 2.0  18     *     ct_    n_     *          0.0000        0         0.
- 2.0  18     *     ct_    np_    *          0.0000        0         0.
- 2.0  18     *     ct_    o_     *          0.0000        0         0.
- 2.0  18     *     ct_    s_     *          0.0000        0         0.
- 2.0  18     *     ct_    si_    *          0.0000        0         0.
- 2.0  18     *     na_    na_    *          0.2500        3         0.
- 2.0  18     *     na_    n_     *          0.0000        0         0.
- 2.0  18     *     na_    np_    *          0.0000        0         0.
- 2.0  18     *     na_    n=_    *          0.0000        0         0.
- 2.0  18     *     na_    n=_1   *          0.0000        0         0.
- 2.0  18     *     na_    n=_2   *          0.0000        0         0.
- 2.0  18     *     na_    n=_3   *          0.0000        0         0.
- 2.0  18     *     na_    o_     *          0.0975        3         0.
- 2.0  18     *     na_    s_     *          0.0975        3         0.
- 2.0  18     *     na_    si_    *          0.0667        3         0.
- 2.0  18     *     n_     n_     *          0.3750        2       180.
- 2.0  18     *     n_     np_    *          0.7500        2       180.
- 2.0  18     *     n_     np_    h_         0.3750        2       180.
- 2.0  18     *     n_     n=_    *          0.7500        2       180.
- 2.0  18     *     n_     n=_1   *          0.7500        2       180.
- 2.0  18     *     n_     n=_2   *          0.7500        2       180.
- 2.0  18     *     n_     n=_3   *          0.7500        2       180.
- 2.0  18     *     n_     o_     *          0.5000        2       180.
- 2.0  18     *     n_     s_     *          0.5000        2       180.
- 2.0  18     *     n_     si_    *          0.0000        0         0.
- 2.0  18     *     np_    n=_    *          1.5000        2       180.
- 2.0  18     *     np_    n=_1   *          1.5000        2       180.
- 2.0  18     *     np_    n=_2   *          1.5000        2       180.
- 2.0  18     *     np_    n=_3   *          1.5000        2       180.
- 2.0  18     *     np_    np_    *         11.0000        2       180.
- 2.0  18     *     np_    o_     *          1.0000        2       180.
- 2.0  18     *     np_    op_    *         11.0000        2       180.
- 2.0  18     *     np_    s_     *          1.0000        2       180.
- 2.0  18     *     np_    sp_    *         10.0000        2       180.
- 2.0  18     *     np_    si_    *          0.2500        2       180.
- 2.0  18     h_    np_    n=_    *          0.7500        2       180.
- 2.0  18     h_    np_    n=_1   *          0.7500        2       180.
- 2.0  18     h_    np_    n=_2   *          0.7500        2       180.
- 2.0  18     h_    np_    n=_3   *          0.7500        2       180.
- 2.0  18     h_    np_    np_    *          5.5000        2       180.
- 2.0  18     h_    np_    o_     *          0.5000        2       180.
- 2.0  18     h_    np_    op_    *         5.50000        2       180.
- 2.0  18     h_    np_    s_     *          0.5000        2       180.
- 2.0  18     h_    np_    sp_    *          5.5000        2       180.
- 2.0  18     h_    np_    si_    *          0.1250        2       180.
- 2.0  18     *     n=_    n=_    *         15.0000        2       180.
- 2.0  18     *     n=_3   n=_3   *         15.0000        2       180.
- 2.0  18     *     n=_1   n=_3   *         15.0000        2       180.
- 2.0  18     *     n=_2   n=_2   *          7.5000        2       180.
- 2.0  18     *     n=_1   n=_1   *          1.5000        2       180.
- 2.0  18     *     n=_1   n=_2   *          1.5000        2       180.
- 2.0  18     *     n=_2   n=_3   *          1.5000        2       180.
- 2.0  18     *     n=_    o_     *          0.7000        2       180.
- 2.0  18     *     n=_    s_     *          0.7000        2       180.
- 2.0  18     *     n=_    si_    *          0.2333        2       180.
- 2.0  18     *     n=_1   o_     *          0.7000        2       180.
- 2.0  18     *     n=_1   s_     *          0.7000        2       180.
- 2.0  18     *     n=_1   si_    *          0.2333        2       180.
- 2.0  18     *     n=_2   o_     *          0.7000        2       180.
- 2.0  18     *     n=_2   s_     *          0.7000        2       180.
- 2.0  18     *     n=_2   si_    *          0.2333        2       180.
- 2.0  18     *     n=_3   o_     *          0.7000        2       180.
- 2.0  18     *     n=_3   s_     *          0.7000        2       180.
- 2.0  18     *     n=_3   si_    *          0.2333        2       180.
- 2.0  22     *     o_     o_     *          5.0000        3         0.
- 2.0  22     *     o_     s_     *          5.0000        3         0.
- 2.0  18     *     o_     si_    *          0.3333        3         0.
- 2.0  18     *     o_     p_     *          0.3750        3         0.
- 2.0  18     *     s_     s_     *          5.5000        2         0.
- 2.0  18     *     s_     si_    *          0.2333        3         0.
- 2.0  18     *     s_     p_     *          0.3750        3         0.
- 2.0  18     *     si_    si_    *          0.1667        3         0.
- 2.0  18     *     si_    p_     *          0.0000        3         0.
-                                                                      
-                                                                      
-                                                                      
-
-#out_of_plane	cvff_auto
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver  Ref     I     J     K     L           Kchi        n           Chi0
-!---- ---    ----  ----  ----  ----      -------      ------     -------
- 2.0  18     *     c'_   *      *        10.0000        2       180.0000
- 2.0  18     *     cp_   *      *         0.3700        2       180.0000
- 2.0  18     *     c=_   *      *        11.1000        2       180.0000
- 2.0  18     *     n_    *      *         0.0500        2       180.0000
- 2.0  18     *     np_   *      *         0.3700        2       180.0000
-
-
-#nonbond(12-6)	cvff 
-
-@type A-B
-@combination geometric
-
-> E = Aij/r^12 - Bij/r^6
-> where  Aij = sqrt( Ai * Aj )
->        Bij = sqrt( Bi * Bj )
-
-!Ver  Ref     I           A             B 
-!---- ---    ----    -----------   -----------
- 1.0   1     h         7108.4660      32.87076
- 1.0   1     cg     1790340.7240     528.48190
- 1.0   1     o'      272894.7846     498.87880
- 1.8  14     oz      272894.7846     498.87880
- 1.0   1     n      2266872.4000    1230.55700
- 1.0   1     c'     2968753.3590    1325.70810
- 1.0   1     c      1981049.2250    1125.99800
- 1.0   1     hn       0.00000001       0.00000
- 1.0   1     s       365906.4000     250.80000
- 1.3   6     s'     1395550.1000     956.80800 
- 1.0   1     o*      629358.0000     625.50000
- 2.3  25     ospc    629358.0000     625.50000
- 2.3  25     otip    582000.0000     595.00000
- 1.0   1     h*       0.00000001       0.00000
- 2.3  25     hspc     0.00000001       0.00000
- 2.3  25     htip     0.00000001       0.00000
- 1.0   1     p      6025894.0000    2195.60000
- 2.0  20     ca+     119025.0000     240.25000
- 1.0   1     si     3149175.0000     710.00000
- 1.8  14     sz     3149175.0000     710.00000
- 1.0   1     f       201106.0000     235.20000
- 1.0   1     cl     1059166.0000     541.00000
- 1.0   1     br     3572030.0000    1195.00000
- 1.0   1     Na       14000.0000     300.00000
- 1.0   1     Cl    25552052.0000    3307.00450
- 1.0   1     Br    34375640.0000    3517.84460
- 1.3   9     ar     2312930.0000    1484.09200
- 2.4  30     he        6315.5582      22.64953
- 1.0   1     nu       0.00000001       0.00000
- 2.1  27     Al     3784321.4254   11699.84934
- 2.1  27     Au     4603936.5046   13692.05223
- 2.1  27     Pb    24856948.1942   23280.48320
- 2.1  27     Ni      955901.6916    6768.92014
- 2.1  27     Pd     2581174.9390   10078.92459
- 2.1  27     Pt     4576819.9618   16963.30818
- 2.1  27     Ag     3712095.6064   10865.51833
- 2.1  27     Cu     1007210.0670    6166.70278
- 2.1  27     Cr     1222517.4049    7523.46700
- 2.1  27     Fe     1186612.1982    7590.28296
- 2.1  27     Li     5192358.6600    9916.81768
- 2.1  27     Mo     5869689.0344   21298.66304
- 2.1  27     W      7876811.6340   27853.23915
- 2.2  29     al    11422865.0000    2282.96606
- 2.1  27     mg     3149175.0000     710.00000
- 2.1  27     K     24856948.1942   23280.48320
-
-
-#bond_increments        cvff
-
-!Ver  Ref     I     J       DeltaIJ     DeltaJI
-!---- ---    ----  ----     -------     -------
- 2.3  23     no    o-        0.1684     -0.1684             
- 2.3  23     no    cp       -0.1792      0.1792             
- 2.0  18     c'    cp       -0.1792      0.1792             
- 1.0   1     c     cr        0.0000      0.0000             
- 1.0   1     c     ci        0.0000      0.0000             
- 1.0   1     c     n1        0.1000     -0.1000             
- 1.0   1     c     s1       -0.1000      0.1000             
- 1.0   1     c'    o-        0.0700     -0.5700             
- 1.0   1     ci    h        -0.2300      0.2300             
- 1.0   1     ci    ci        0.0000      0.0000             
- 1.0   1     ci    ni        0.3200     -0.0700             
- 1.0   1     cr    n         0.3800     -0.3800             
- 1.0   1     cr    n1        0.5000      0.0000             
- 1.0   1     cr    n2        0.0000      0.0000             
- 1.0   1     cr    n=        0.4000     -0.4000             
- 1.0   1     n     hn       -0.2800      0.2800             
- 1.0   1     n     lp        0.0000      0.0000             
- 1.0   1     n1    hn        0.0000      0.5000             
- 1.0   1     n1    lp        0.0000      0.0000             
- 1.0   1     n2    hn       -0.2800      0.2800             
- 1.0   1     n2    lp        0.0000      0.0000             
- 1.0   1     n3    hn       -0.1400      0.1400             
- 1.0   1     n3    lp        0.0000      0.0000             
- 1.0   1     n4    hn       -0.1100      0.3600             
- 1.0   1     n4    lp        0.0000      0.0000             
- 1.0   1     np    hn       -0.2800      0.2800             
- 1.0   1     np    lp        0.0000      0.0000             
- 1.0   1     ni    hn       -0.3600      0.3600             
- 1.0   1     ni    lp        0.0000      0.0000             
- 1.0   1     o     ho       -0.2233      0.2233             
- 1.0   1     o     lp        0.0000      0.0000             
- 1.0   1     oh    ho       -0.3500      0.3500             
- 1.0   1     oh    lp        0.0000      0.0000             
- 1.0   1     o*    h*       -0.4100      0.4100             
- 2.3  25     ospc  hspc     -0.4100      0.4100             
- 2.3  25     otip  htip     -0.4170      0.4170             
- 1.0   1     o*    lp        0.0000      0.0000             
- 1.0   1     o-    p        -0.8500      0.3500             
- 2.0  18     s-    p        -0.6824      0.1824
- 1.8  14     oz    sz       -0.1500      0.1500             
- 1.0   1     sh    hs       -0.1000      0.1000             
- 1.0   1     sh    lp        0.0000      0.0000             
- 1.0   1     s1    s1        0.0000      0.0000             
- 1.0   1     h     p         0.1000     -0.1000             
- 1.8  14     h     sz        0.0200     -0.0200             
- 1.3   4     d     d         0.0         0.0                
- 1.0   1     p     lp        0.0000      0.0000             
- 1.0   1     f     lp        0.0000      0.0000             
- 1.0   1     cl    lp        0.0000      0.0000             
- 1.0   1     br    lp        0.0000      0.0000             
- 1.0   1     c     c         0.0000      0.0000             
- 1.0   1     c     c'        0.0000      0.0000             
- 1.0   1     c     cp        0.0000      0.0000             
- 1.0   1     c     c5        0.0000      0.0000             
- 1.0   1     c     cs        0.0000      0.0000             
- 1.0   1     c     c=        0.1000     -0.1000             
- 1.0   1     c     c=1       0.1000     -0.1000             
- 1.0   1     c     c=2       0.1000     -0.1000             
- 2.0  18     c     c-        0.0865     -0.0865             
- 1.2   3     c     ct        0.0400     -0.0400             
- 1.0   1     c     n3        0.2200     -0.2200             
- 1.0   1     c     n         0.2200     -0.2200             
- 1.0   1     c     n2        0.0000      0.0000             
- 1.0   1     c     n=        0.1100     -0.1100             
- 1.0   1     c     n=1       0.1100     -0.1100             
- 1.0   1     c     n=2       0.1100     -0.1100             
- 1.0   1     c     np        0.1100     -0.1100             
- 1.0   1     c     n4        0.4200     -0.1700             
- 1.3   5     c     nt        0.1000     -0.1000             
- 2.0  18     c     nz        0.3640     -0.3640             
- 1.0   1     c     o         0.1500     -0.1500             
- 1.0   1     c     oh        0.0300     -0.0300             
- 2.0  18     c     oz        0.1742     -0.1742             
- 2.0  18     c     op        0.3957     -0.3957             
- 1.0   1     c     s        -0.0500      0.0500             
- 1.0   1     c     sh       -0.1000      0.1000             
- 2.0  18     c     sp        0.1180     -0.1180             
- 2.0  18     c     s'        0.1180     -0.1180             
- 2.0  18     c     p        -0.0785      0.0785             
- 1.0   1     c     h        -0.1000      0.1000             
- 1.0   1     c     f         0.2750     -0.2750             
- 1.0   1     c     cl        0.2260     -0.2260             
- 1.0   1     c     br        0.1920     -0.1920             
- 2.0  18     c     i         0.1120     -0.1120             
- 1.0   1     c     si        0.0000      0.0000             
- 2.0  18     c'    c'        0.0000      0.0000             
- 1.5  11     c'    c5        0.0         0.0                
- 1.5  11     c'    cs        0.0         0.0                
- 1.0   1     c'    c=        0.0000      0.0000             
- 1.0   1     c'    c=1       0.0000      0.0000             
- 1.0   1     c'    c=2       0.0000      0.0000             
- 2.0  18     c'    c-       -0.1368      0.1368             
- 2.0  18     c'    ct       -0.0927      0.0927             
- 2.0  18     c'    n3       -0.0442      0.0442             
- 1.0   1     c'    n         0.0000      0.0000             
- 1.0   1     c'    n2        0.0000      0.0000             
- 2.0  18     c'    n=        0.0362     -0.0362             
- 2.0  18     c'    n=1       0.0362     -0.0362             
- 2.0  18     c'    n=2       0.0362     -0.0362             
- 2.0  18     c'    np        0.0362     -0.0362             
- 2.0  18     c'    n4        0.1331      0.1169             
- 2.0  18     c'    nt        0.1641     -0.1641             
- 1.0   1     c'    o         0.0300     -0.0300             
- 1.0   1     c'    oh        0.0300     -0.0300             
- 2.0  18     c'    oz       -0.0135      0.0135             
- 1.4  10     c'    op        0.0300     -0.0300             
- 1.0   1     c'    o'        0.3800     -0.3800             
- 2.0  18     c'    s        -0.1528      0.1528             
- 2.0  18     c'    sh       -0.2033      0.2033             
- 2.0  18     c'    sp       -0.1079      0.1079             
- 1.3   7     c'    s'        0.0         0.0                
- 2.0  18     c'    p        -0.3283      0.3283             
- 1.0   1     c'    h        -0.2132      0.2132             
- 2.0  18     c'    f         0.1116     -0.1116             
- 2.0  18     c'    cl       -0.0594      0.0594             
- 2.0  18     c'    br       -0.1152      0.1152             
- 2.0  18     c'    i        -0.1291      0.1291             
- 2.0  18     c'    si       -0.4405      0.4405             
- 1.0   1     cp    cp        0.0000      0.0000             
- 1.0   1     cp    c5        0.0000      0.0000             
- 2.0  18     cp    cs        0.0000      0.0000             
- 2.0  18     cp    c=        0.0000      0.0000             
- 2.0  18     cp    c=1       0.0000      0.0000             
- 2.0  18     cp    c=2       0.0000      0.0000             
- 2.0  18     cp    c-        0.0424     -0.0424             
- 2.0  18     cp    ct        0.0852     -0.0852             
- 2.0  18     cp    n3        0.1216     -0.1216             
- 1.0   1     cp    n         0.1100     -0.1100             
- 1.1   2     cp    n2        0.1050     -0.1050             
- 2.0  18     cp    n=        0.1993     -0.1993             
- 2.0  18     cp    n=1       0.1993     -0.1993             
- 2.0  18     cp    n=2       0.1993     -0.1993             
- 1.0   1     cp    np        0.1100     -0.1100             
- 2.0  18     cp    n4        0.2989     -0.0489             
- 2.0  18     cp    nt        0.3230     -0.3230             
- 1.9  16     cp    o         0.0282     -0.0282             
- 1.0   1     cp    oh        0.0300     -0.0300             
- 2.0  18     cp    oz        0.1367     -0.1367             
- 2.0  18     cp    op        0.3583     -0.3583             
- 2.0  18     cp    o'        0.3583     -0.3583             
- 2.0  18     cp    s         0.0282     -0.0282             
- 2.0  18     cp    sh       -0.0222      0.0222             
- 2.0  18     cp    sp        0.0732     -0.0732             
- 2.0  18     cp    s'        0.0732     -0.0732             
- 2.0  18     cp    p        -0.1267      0.1267             
- 1.0   1     cp    h        -0.1000      0.1000             
- 1.0   1     cp    f         0.1300     -0.1300             
- 1.0   1     cp    cl        0.1020     -0.1020             
- 1.0   1     cp    br        0.0800     -0.0800             
- 2.0  18     cp    i         0.0642     -0.0642             
- 2.0  18     cp    si       -0.2270      0.2270             
- 1.0   1     c5    c5        0.0000      0.0000             
- 1.3   6     c5    cs        0.0000      0.0000             
- 2.0  18     c5    c=        0.0000      0.0000             
- 2.0  18     c5    c=1       0.0000      0.0000             
- 2.0  18     c5    c=2       0.0000      0.0000             
- 2.0  18     c5    c-        0.0424     -0.0424             
- 2.0  18     c5    ct        0.0852     -0.0852             
- 2.0  18     c5    n3        0.1216     -0.1216             
- 1.4  10     c5    n         0.1100     -0.1100             
- 2.0  18     c5    n2        0.1993     -0.1993             
- 2.0  18     c5    n=        0.1993     -0.1993             
- 2.0  18     c5    n=1       0.1993     -0.1993             
- 2.0  18     c5    n=2       0.1993     -0.1993             
- 1.0   1     c5    np        0.1400     -0.1400             
- 2.0  18     c5    n4        0.2989     -0.0489             
- 2.0  18     c5    nt        0.3230     -0.3230             
- 1.2   3     c5    o         0.1100     -0.1100             
- 2.0  18     c5    oh        0.0297     -0.0297             
- 2.0  18     c5    oz        0.1367     -0.1367             
- 1.3   8     c5    op        0.1100     -0.1100             
- 2.0  18     c5    o'        0.3583     -0.3583             
- 1.2   3     c5    s        -0.1500      0.1500             
- 2.0  18     c5    sh       -0.0222      0.0222             
- 2.0  18     c5    sp        0.0732     -0.0732             
- 2.0  18     c5    s'        0.0732     -0.0732             
- 2.0  18     c5    p        -0.1267      0.1267             
- 1.0   1     c5    h        -0.1300      0.1300             
- 2.0  18     c5    f         0.2589     -0.2589             
- 2.0  18     c5    cl        0.1163     -0.1163             
- 2.0  18     c5    br        0.0725     -0.0725             
- 2.0  18     c5    i         0.0642     -0.0642             
- 2.0  18     c5    si       -0.2270      0.2270             
- 2.0  18     cs    cs        0.0000      0.0000             
- 2.0  18     cs    c=        0.0000      0.0000             
- 2.0  18     cs    c=1       0.0000      0.0000             
- 2.0  18     cs    c=2       0.0000      0.0000             
- 2.0  18     cs    c-        0.0424     -0.0424             
- 2.0  18     cs    ct        0.0852     -0.0852             
- 2.0  18     cs    n3        0.1216     -0.1216             
- 2.0  18     cs    n         0.1993     -0.1993             
- 2.0  18     cs    n2        0.1993     -0.1993             
- 2.0  18     cs    n=        0.1993     -0.1993             
- 2.0  18     cs    n=1       0.1993     -0.1993             
- 2.0  18     cs    n=2       0.1993     -0.1993             
- 2.0  18     cs    np        0.1993     -0.1993             
- 2.0  18     cs    n4        0.2989     -0.0489             
- 2.0  18     cs    nt        0.3230     -0.3230             
- 2.0  18     cs    o         0.1367     -0.1367             
- 2.0  18     cs    oh        0.0297     -0.0297             
- 2.0  18     cs    oz        0.1367     -0.1367             
- 2.0  18     cs    op        0.3583     -0.3583             
- 2.0  18     cs    o'        0.3583     -0.3583             
- 2.0  18     cs    s         0.0282     -0.0282             
- 2.0  18     cs    sh       -0.0222      0.0222             
- 1.3   6     cs    sp       -0.1500      0.1500             
- 2.0  18     cs    s'        0.0732     -0.0732             
- 2.0  18     cs    p        -0.1267      0.1267             
- 1.3   6     cs    h        -0.1300      0.1300             
- 2.0  18     cs    f         0.2589     -0.2589             
- 2.0  18     cs    cl        0.1163     -0.1163             
- 2.0  18     cs    br        0.0725     -0.0725             
- 2.0  18     cs    i         0.0642     -0.0642             
- 2.0  18     cs    si       -0.2270      0.2270             
- 1.0   1     c=    c=        0.0000      0.0000             
- 2.0  18     c=    c=1       0.0000      0.0000             
- 2.0  18     c=    c=2       0.0000      0.0000             
- 2.0  18     c=    c-        0.0424     -0.0424             
- 2.0  18     c=    ct        0.0852     -0.0852             
- 2.0  18     c=    n3        0.1216     -0.1216             
- 2.0  18     c=    n         0.1993     -0.1993             
- 2.0  18     c=    n2        0.1993     -0.1993             
- 1.0   1     c=    n=        0.3000     -0.3000             
- 1.0   1     c=    n=1       0.3000     -0.3000             
- 1.0   1     c=    n=2       0.3000     -0.3000             
- 2.0  18     c=    np        0.1993     -0.1993             
- 2.0  18     c=    n4        0.2989     -0.0489             
- 2.0  18     c=    nt        0.3230     -0.3230             
- 2.0  18     c=    o         0.1367     -0.1367             
- 2.0  18     c=    oh        0.0297     -0.0297             
- 2.0  18     c=    oz        0.1367     -0.1367             
- 2.0  18     c=    op        0.3583     -0.3583             
- 2.0  18     c=    o'        0.3583     -0.3583             
- 2.0  18     c=    s         0.0282     -0.0282             
- 2.0  18     c=    sh       -0.0222      0.0222             
- 2.0  18     c=    sp        0.0732     -0.0732             
- 2.0  18     c=    s'        0.0732     -0.0732             
- 2.0  18     c=    p        -0.1267      0.1267             
- 1.0   1     c=    h        -0.1000      0.1000             
- 2.0  18     c=    f         0.2589     -0.2589             
- 2.0  18     c=    cl        0.1163     -0.1163             
- 2.0  18     c=    br        0.0725     -0.0725             
- 2.0  18     c=    i         0.0642     -0.0642             
- 2.0  18     c=    si       -0.2270      0.2270             
- 2.0  18     c=1   c=1       0.0000      0.0000             
- 2.0  18     c=1   c=2       0.0000      0.0000             
- 2.0  18     c=1   c-        0.0424     -0.0424             
- 2.0  18     c=1   ct        0.0852     -0.0852             
- 2.0  18     c=1   n3        0.1216     -0.1216             
- 2.0  18     c=1   n         0.1993     -0.1993             
- 2.0  18     c=1   n2        0.1993     -0.1993             
- 1.0   1     c=1   n=        0.3000     -0.3000             
- 1.0   1     c=1   n=1       0.3000     -0.3000             
- 1.0   1     c=1   n=2       0.3000     -0.3000             
- 2.0  18     c=1   np        0.1993     -0.1993             
- 2.0  18     c=1   n4        0.2989     -0.0489             
- 2.0  18     c=1   nt        0.3230     -0.3230             
- 2.0  18     c=1   o         0.1367     -0.1367             
- 2.0  18     c=1   oh        0.0297     -0.0297             
- 2.0  18     c=1   oz        0.1367     -0.1367             
- 2.0  18     c=1   op        0.3583     -0.3583             
- 2.0  18     c=1   o'        0.3583     -0.3583             
- 2.0  18     c=1   s         0.0282     -0.0282             
- 2.0  18     c=1   sh       -0.0222      0.0222             
- 2.0  18     c=1   sp        0.0732     -0.0732             
- 2.0  18     c=1   s'        0.0732     -0.0732             
- 2.0  18     c=1   p        -0.1267      0.1267             
- 1.0   1     c=1   h        -0.1000      0.1000             
- 2.0  18     c=1   f         0.2589     -0.2589             
- 2.0  18     c=1   cl        0.1163     -0.1163             
- 2.0  18     c=1   br        0.0725     -0.0725             
- 2.0  18     c=1   i         0.0642     -0.0642             
- 2.0  18     c=1   si       -0.2270      0.2270             
- 2.0  18     c=2   c=2       0.0000      0.0000             
- 2.0  18     c=2   c-        0.0424     -0.0424             
- 2.0  18     c=2   ct        0.0852     -0.0852             
- 2.0  18     c=2   n3        0.1216     -0.1216             
- 2.0  18     c=2   n         0.1993     -0.1993             
- 2.0  18     c=2   n2        0.1993     -0.1993             
- 1.0   1     c=2   n=        0.3000     -0.3000             
- 1.0   1     c=2   n=1       0.3000     -0.3000             
- 1.0   1     c=2   n=2       0.3000     -0.3000             
- 2.0  18     c=2   np        0.1993     -0.1993             
- 2.0  18     c=2   n4        0.2989     -0.0489             
- 2.0  18     c=2   nt        0.3230     -0.3230             
- 2.0  18     c=2   o         0.1367     -0.1367             
- 2.0  18     c=2   oh        0.0297     -0.0297             
- 2.0  18     c=2   oz        0.1367     -0.1367             
- 2.0  18     c=2   op        0.3583     -0.3583             
- 2.0  18     c=2   o'        0.3583     -0.3583             
- 2.0  18     c=2   s         0.0282     -0.0282             
- 2.0  18     c=2   sh       -0.0222      0.0222             
- 2.0  18     c=2   sp        0.0732     -0.0732             
- 2.0  18     c=2   s'        0.0732     -0.0732             
- 2.0  18     c=2   p        -0.1267      0.1267             
- 1.0   1     c=2   h        -0.1000      0.1000             
- 2.0  18     c=2   f         0.2589     -0.2589             
- 2.0  18     c=2   cl        0.1163     -0.1163             
- 2.0  18     c=2   br        0.0725     -0.0725             
- 2.0  18     c=2   i         0.0642     -0.0642             
- 2.0  18     c=2   si       -0.2270      0.2270             
- 2.0  18     c-    c-        0.0000      0.0000             
- 2.0  18     c-    ct        0.0432     -0.0432             
- 2.0  18     c-    n3        0.0824     -0.0824             
- 2.0  18     c-    n         0.1607     -0.1607             
- 2.0  18     c-    n2        0.1607     -0.1607             
- 2.0  18     c-    n=        0.1607     -0.1607             
- 2.0  18     c-    n=1       0.1607     -0.1607             
- 2.0  18     c-    n=2       0.1607     -0.1607             
- 2.0  18     c-    np        0.1607     -0.1607             
- 2.0  18     c-    n4        0.2597     -0.0097             
- 2.0  18     c-    nt        0.2854     -0.2854             
- 2.0  18     c-    o         0.1012     -0.1012             
- 2.0  18     c-    oh       -0.0058      0.0058             
- 2.0  18     c-    oz        0.1012     -0.1012             
- 2.0  18     c-    op        0.3241     -0.3241             
- 2.0  18     c-    o'        0.3241     -0.3241             
- 2.0  18     c-    s        -0.0146      0.0146             
- 2.0  18     c-    sh       -0.0650      0.0650             
- 2.0  18     c-    sp        0.0304     -0.0304             
- 2.0  18     c-    s'        0.0304     -0.0304             
- 2.0  18     c-    s-       -0.1223     -0.3777
- 2.0  18     c-    p        -0.1744      0.1744             
- 2.0  18     c-    h        -0.1549      0.1549             
- 2.0  18     c-    f         0.2241     -0.2241             
- 2.0  18     c-    cl        0.0747     -0.0747             
- 2.0  18     c-    br        0.0281     -0.0281             
- 2.0  18     c-    i         0.0185     -0.0185             
- 2.0  18     c-    si       -0.2775      0.2775             
- 2.0  18     ct    ct        0.0000      0.0000             
- 2.0  18     ct    n3        0.0419     -0.0419             
- 2.0  18     ct    n         0.1204     -0.1204             
- 2.0  18     ct    n2        0.1204     -0.1204             
- 2.0  18     ct    n=        0.1204     -0.1204             
- 2.0  18     ct    n=1       0.1204     -0.1204             
- 2.0  18     ct    n=2       0.1204     -0.1204             
- 2.0  18     ct    np        0.1204     -0.1204             
- 2.0  18     ct    n4        0.2181      0.0319             
- 2.0  18     ct    nt        0.2454     -0.2454             
- 2.0  18     ct    o         0.0644     -0.0644             
- 2.0  18     ct    oh       -0.0420      0.0420             
- 2.0  18     ct    oz        0.0644     -0.0644             
- 2.0  18     ct    op        0.2874     -0.2874             
- 2.0  18     ct    o'        0.2874     -0.2874             
- 2.0  18     ct    s        -0.0581      0.0581             
- 2.0  18     ct    sh       -0.1082      0.1082             
- 2.0  18     ct    sp       -0.0135      0.0135             
- 2.0  18     ct    s'       -0.0135      0.0135             
- 2.0  18     ct    p        -0.2216      0.2216             
- 1.2   3     ct    h        -0.2000      0.2000             
- 2.0  18     ct    f         0.1873     -0.1873             
- 2.0  18     ct    cl        0.0319     -0.0319             
- 2.0  18     ct    br       -0.0173      0.0173             
- 2.0  18     ct    i        -0.0281      0.0281             
- 2.0  18     ct    si       -0.3266      0.3266             
- 2.0  18     n3    n3        0.0000      0.0000             
- 2.0  18     n3    n         0.0742     -0.0742             
- 2.0  18     n3    n2        0.0742     -0.0742             
- 2.0  18     n3    n=        0.0742     -0.0742             
- 2.0  18     n3    n=1       0.0742     -0.0742             
- 2.0  18     n3    n=2       0.0742     -0.0742             
- 2.0  18     n3    np        0.0742     -0.0742             
- 2.0  18     n3    n4        0.1650      0.0850             
- 2.0  18     n3    nt        0.1927     -0.1927             
- 2.0  18     n3    o         0.0249     -0.0249             
- 2.0  18     n3    oh       -0.0754      0.0754             
- 2.0  18     n3    oz        0.0249     -0.0249             
- 2.0  18     n3    op        0.2369     -0.2369             
- 2.0  18     n3    o'        0.2369     -0.2369             
- 2.0  18     n3    s        -0.0967      0.0967             
- 2.0  18     n3    sh       -0.1434      0.1434             
- 2.0  18     n3    sp       -0.0551      0.0551             
- 2.0  18     n3    s'       -0.0551      0.0551             
- 2.0  18     n3    p        -0.2518      0.2518             
- 2.0  18     n3    h        -0.2386      0.2386             
- 2.0  18     n3    f         0.1415     -0.1415             
- 2.0  18     n3    cl       -0.0117      0.0117             
- 2.0  18     n3    br       -0.0601      0.0601             
- 2.0  18     n3    i        -0.0714      0.0714             
- 2.0  18     n3    si       -0.3501      0.3501             
- 2.0  18     n     n         0.0000      0.0000             
- 2.0  18     n     n2        0.0000      0.0000             
- 2.0  18     n     n=        0.0000      0.0000             
- 2.0  18     n     n=1       0.0000      0.0000             
- 2.0  18     n     n=2       0.0000      0.0000             
- 2.0  18     n     np        0.0000      0.0000             
- 2.0  18     n     n4        0.0883      0.1617             
- 2.0  18     n     nt        0.1186     -0.1186             
- 2.0  18     n     o        -0.0432      0.0432             
- 2.0  18     n     oh       -0.1421      0.1421             
- 2.0  18     n     oz       -0.0432      0.0432             
- 2.0  18     n     op        0.1684     -0.1684             
- 2.0  18     n     o'        0.1684     -0.1684             
- 2.0  18     n     s        -0.1755      0.1755             
- 2.0  18     n     sh       -0.2214      0.2214             
- 2.0  18     n     sp       -0.1346      0.1346             
- 2.0  18     n     s'       -0.1346      0.1346             
- 2.0  18     n     p        -0.3359      0.3359             
- 2.0  18     n     h        -0.3278      0.3278             
- 2.0  18     n     f         0.0731     -0.0731             
- 2.0  18     n     cl       -0.0897      0.0897             
- 2.0  18     n     br       -0.1422      0.1422             
- 2.0  18     n     i        -0.1554      0.1554             
- 2.0  18     n     si       -0.4367      0.4367             
- 2.0  18     n2    n2        0.0000      0.0000             
- 2.0  18     n2    n=        0.0000      0.0000             
- 2.0  18     n2    n=1       0.0000      0.0000             
- 2.0  18     n2    n=2       0.0000      0.0000             
- 2.0  18     n2    np        0.0000      0.0000             
- 2.0  18     n2    n4        0.0883      0.1617             
- 2.0  18     n2    nt        0.1186     -0.1186             
- 2.0  18     n2    o        -0.0432      0.0432             
- 2.0  18     n2    oh       -0.1421      0.1421             
- 2.0  18     n2    oz       -0.0432      0.0432             
- 2.0  18     n2    op        0.1684     -0.1684             
- 2.0  18     n2    o'        0.1684     -0.1684             
- 2.0  18     n2    s        -0.1755      0.1755             
- 2.0  18     n2    sh       -0.2214      0.2214             
- 2.0  18     n2    sp       -0.1346      0.1346             
- 2.0  18     n2    s'       -0.1346      0.1346             
- 2.0  18     n2    p        -0.3359      0.3359             
- 2.0  18     n2    h        -0.3278      0.3278             
- 2.0  18     n2    f         0.0731     -0.0731             
- 2.0  18     n2    cl       -0.0897      0.0897             
- 2.0  18     n2    br       -0.1422      0.1422             
- 2.0  18     n2    i        -0.1554      0.1554             
- 2.0  18     n2    si       -0.4367      0.4367             
- 2.0  18     n=    n=        0.0000      0.0000             
- 2.0  18     n=    n=1       0.0000      0.0000             
- 2.0  18     n=    n=2       0.0000      0.0000             
- 2.0  18     n=    np        0.0000      0.0000             
- 2.0  18     n=    n4        0.0883      0.1617             
- 2.0  18     n=    nt        0.1186     -0.1186             
- 2.0  18     n=    o        -0.0432      0.0432             
- 2.0  18     n=    oh       -0.1421      0.1421             
- 2.0  18     n=    oz       -0.0432      0.0432             
- 2.0  18     n=    op        0.1684     -0.1684             
- 2.0  18     n=    o'        0.1684     -0.1684             
- 2.0  18     n=    o-        0.1684     -0.1684             
- 2.0  18     n=    s        -0.1755      0.1755             
- 2.0  18     n=    sh       -0.2214      0.2214             
- 2.0  18     n=    sp       -0.1346      0.1346             
- 2.0  18     n=    s'       -0.1346      0.1346             
- 2.0  18     n=    p        -0.3359      0.3359             
- 2.0  18     n=    h        -0.3278      0.3278             
- 2.0  18     n=    f         0.0731     -0.0731             
- 2.0  18     n=    cl       -0.0897      0.0897             
- 2.0  18     n=    br       -0.1422      0.1422             
- 2.0  18     n=    i        -0.1554      0.1554             
- 2.0  18     n=    si       -0.4367      0.4367             
- 2.0  18     n=1   n=1       0.0000      0.0000             
- 2.0  18     n=1   n=2       0.0000      0.0000             
- 2.0  18     n=1   np        0.0000      0.0000             
- 2.0  18     n=1   n4        0.0883      0.1617             
- 2.0  18     n=1   nt        0.1186     -0.1186             
- 2.0  18     n=1   o        -0.0432      0.0432             
- 2.0  18     n=1   oh       -0.1421      0.1421             
- 2.0  18     n=1   oz       -0.0432      0.0432             
- 2.0  18     n=1   op        0.1684     -0.1684             
- 2.0  18     n=1   o'        0.1684     -0.1684             
- 2.0  18     n=1   s        -0.1755      0.1755             
- 2.0  18     n=1   sh       -0.2214      0.2214             
- 2.0  18     n=1   sp       -0.1346      0.1346             
- 2.0  18     n=1   s'       -0.1346      0.1346             
- 2.0  18     n=1   p        -0.3359      0.3359             
- 2.0  18     n=1   h        -0.3278      0.3278             
- 2.0  18     n=1   f         0.0731     -0.0731             
- 2.0  18     n=1   cl       -0.0897      0.0897             
- 2.0  18     n=1   br       -0.1422      0.1422             
- 2.0  18     n=1   i        -0.1554      0.1554             
- 2.0  18     n=1   si       -0.4367      0.4367             
- 2.0  18     n=2   n=2       0.0000      0.0000             
- 2.0  18     n=2   np        0.0000      0.0000             
- 2.0  18     n=2   n4        0.0883      0.1617             
- 2.0  18     n=2   nt        0.1186     -0.1186             
- 2.0  18     n=2   o        -0.0432      0.0432             
- 2.0  18     n=2   oh       -0.1421      0.1421             
- 2.0  18     n=2   oz       -0.0432      0.0432             
- 2.0  18     n=2   op        0.1684     -0.1684             
- 2.0  18     n=2   o'        0.1684     -0.1684             
- 2.0  18     n=2   s        -0.1755      0.1755             
- 2.0  18     n=2   sh       -0.2214      0.2214             
- 2.0  18     n=2   sp       -0.1346      0.1346             
- 2.0  18     n=2   s'       -0.1346      0.1346             
- 2.0  18     n=2   p        -0.3359      0.3359             
- 2.0  18     n=2   h        -0.3278      0.3278             
- 2.0  18     n=2   f         0.0731     -0.0731             
- 2.0  18     n=2   cl       -0.0897      0.0897             
- 2.0  18     n=2   br       -0.1422      0.1422             
- 2.0  18     n=2   i        -0.1554      0.1554             
- 2.0  18     n=2   si       -0.4367      0.4367             
- 2.0  18     np    np        0.0000      0.0000             
- 2.0  18     np    n4        0.0883      0.1617             
- 2.0  18     np    nt        0.1186     -0.1186             
- 2.0  18     np    o        -0.0432      0.0432             
- 2.0  18     np    oh       -0.1421      0.1421             
- 2.0  18     np    oz       -0.0432      0.0432             
- 2.0  18     np    op        0.1684     -0.1684             
- 2.0  18     np    o'        0.1684     -0.1684             
- 2.0  18     np    o-        0.1684     -0.1684             
- 2.0  18     np    s        -0.1755      0.1755             
- 2.0  18     np    sh       -0.2214      0.2214             
- 2.0  18     np    sp       -0.1346      0.1346             
- 2.0  18     np    s'       -0.1346      0.1346             
- 2.0  18     np    p        -0.3359      0.3359             
- 2.0  18     np    h        -0.3278      0.3278             
- 2.0  18     np    f         0.0731     -0.0731             
- 2.0  18     np    cl       -0.0897      0.0897             
- 2.0  18     np    br       -0.1422      0.1422             
- 2.0  18     np    i        -0.1554      0.1554             
- 2.0  18     np    si       -0.4367      0.4367             
- 2.0  18     n4    n4        0.2500      0.2500             
- 2.0  18     n4    nt        0.2842     -0.0342             
- 2.0  18     n4    o         0.1245      0.1255             
- 2.0  18     n4    oh        0.0242      0.2258             
- 2.0  18     n4    oz        0.1245      0.1255             
- 2.0  18     n4    op        0.3418     -0.0918             
- 2.0  18     n4    o'        0.3418     -0.0918             
- 2.0  18     n4    s        -0.0257      0.2757             
- 2.0  18     n4    sh       -0.0723      0.3223             
- 2.0  18     n4    sp        0.0159      0.2341             
- 2.0  18     n4    s'        0.0159      0.2341             
- 2.0  18     n4    p        -0.1994      0.4494             
- 2.0  18     n4    h        -0.1978      0.4478             
- 2.0  18     n4    f         0.2438      0.0062             
- 2.0  18     n4    cl        0.0642      0.1858             
- 2.0  18     n4    br        0.0048      0.2452             
- 2.0  18     n4    i        -0.0114      0.2614             
- 2.0  18     n4    si       -0.3083      0.5583             
- 1.3   4     nt    nt        0.0         0.0                
- 2.0  18     nt    o        -0.1523      0.1523             
- 2.0  18     nt    oh       -0.2490      0.2490             
- 2.0  18     nt    oz       -0.1523      0.1523             
- 2.0  18     nt    op        0.0585     -0.0585             
- 2.0  18     nt    o'        0.0585     -0.0585             
- 2.0  18     nt    s        -0.3010      0.3010             
- 2.0  18     nt    sh       -0.3457      0.3457             
- 2.0  18     nt    sp       -0.2612      0.2612             
- 2.0  18     nt    s'       -0.2612      0.2612             
- 2.0  18     nt    p        -0.4691      0.4691             
- 2.0  18     nt    h        -0.4688      0.4688             
- 2.0  18     nt    f        -0.0367      0.0367             
- 2.0  18     nt    cl       -0.2141      0.2141             
- 2.0  18     nt    br       -0.2727      0.2727             
- 2.0  18     nt    i        -0.2889      0.2889             
- 2.0  18     nt    si       -0.5738      0.5738             
- 1.3   4     o     o         0.0         0.0                
- 2.0  18     o     oh       -0.0921      0.0921             
- 2.0  18     o     oz        0.0000      0.0000             
- 2.0  18     o     op        0.1962     -0.1962             
- 2.0  18     o     s        -0.1143      0.1143             
- 2.0  18     o     sh       -0.1565      0.1565             
- 2.0  18     o     sp       -0.0766      0.0766             
- 2.0  18     o     s'       -0.0766      0.0766             
- 1.0   1     o     p        -0.3500      0.3500             
- 2.0  18     o     h        -0.2432      0.2432             
- 2.0  18     o     f         0.1077     -0.1077             
- 2.0  18     o     cl       -0.0367      0.0367             
- 2.0  18     o     br       -0.0818      0.0818             
- 2.0  18     o     i        -0.0924      0.0924             
- 1.0   1     o     si       -0.1500      0.1500             
- 2.0  18     oh    oh        0.0000      0.0000             
- 2.0  18     oh    oz        0.0921     -0.0921             
- 2.0  18     oh    op        0.2853     -0.2853             
- 2.0  18     oh    s        -0.0063      0.0063             
- 2.0  18     oh    sh       -0.0485      0.0485             
- 2.0  18     oh    sp        0.0313     -0.0313             
- 2.0  18     oh    s'        0.0313     -0.0313             
- 1.0   1     oh    p        -0.1500      0.1500             
- 2.0  18     oh    h        -0.1190      0.1190             
- 2.0  18     oh    f         0.1983     -0.1983             
- 2.0  18     oh    cl        0.0686     -0.0686             
- 2.0  18     oh    br        0.0295     -0.0295             
- 2.0  18     oh    i         0.0216     -0.0216             
- 2.0  18     oh    si       -0.2188      0.2188             
- 2.0  18     oh    sz       -0.2188      0.2188
- 2.0  18     oh    az       -0.2188      0.2188
- 2.0  18     oz    oz        0.0000      0.0000             
- 2.0  18     oz    op        0.1962     -0.1962             
- 2.0  18     oz    s        -0.1143      0.1143             
- 2.0  18     oz    sh       -0.1565      0.1565             
- 2.0  18     oz    sp       -0.0766      0.0766             
- 2.0  18     oz    s'       -0.0766      0.0766             
- 2.0  18     oz    p        -0.2548      0.2548             
- 2.0  18     oz    h        -0.2432      0.2432             
- 2.0  18     oz    ho       -0.1         0.1             
- 2.0  18     oz    f         0.1077     -0.1077             
- 2.0  18     oz    cl       -0.0367      0.0367             
- 2.0  18     oz    br       -0.0818      0.0818             
- 2.0  18     oz    i        -0.0924      0.0924             
- 2.0  18     oz    si       -0.1500      0.1500            
- 2.0  18     oz    sz       -0.1500      0.1500
- 2.0  18     oz    az       -0.0         0.0
- 2.0  18     op    op        0.0000      0.0000             
- 2.0  18     op    s        -0.3386      0.3386             
- 2.0  18     op    sh       -0.3791      0.3791             
- 2.0  18     op    sp       -0.3024      0.3024             
- 2.0  18     op    s'       -0.3024      0.3024             
- 2.0  18     op    p        -0.4933      0.4933             
- 2.0  18     op    h        -0.4943      0.4943             
- 2.0  18     op    f        -0.0888      0.0888             
- 2.0  18     op    cl       -0.2585      0.2585             
- 2.0  18     op    br       -0.3140      0.3140             
- 2.0  18     op    i        -0.3297      0.3297             
- 2.0  18     op    si       -0.5883      0.5883             
- 2.0  18     o'    o'        0.0000      0.0000             
- 2.0  18     o'    s        -0.3386      0.3386             
- 2.0  18     o'    sh       -0.3791      0.3791             
- 2.0  18     o'    sp       -0.3024      0.3024             
- 2.0  18     o'    s'       -0.3024      0.3024             
- 1.0   1     o'    p        -0.8500      0.3500             
- 2.0  18     o'    h        -0.4943      0.4943
- 2.0  18     o'    f        -0.0888      0.0888
- 2.0  18     o'    cl       -0.2585      0.2585
- 2.0  18     o'    br       -0.3140      0.3140
- 2.0  18     o'    i        -0.3297      0.3297
- 2.0  18     o'    si       -0.5883      0.5883             
- 1.0   1     s     s         0.0000      0.0000             
- 2.0  18     s     sh       -0.0509      0.0509             
- 2.0  18     s     sp        0.0455     -0.0455             
- 2.0  18     s     s'        0.0455     -0.0455             
- 2.0  18     s     p        -0.1600      0.1600             
- 2.0  18     s     h        -0.1392      0.1392             
- 2.0  18     s     f         0.2380     -0.2380             
- 2.0  18     s     cl        0.0898     -0.0898             
- 2.0  18     s     br        0.0437     -0.0437             
- 2.0  18     s     i         0.0345     -0.0345             
- 2.0  18     s     si       -0.2634      0.2634             
- 2.0  18     sh    sh        0.0000      0.0000             
- 2.0  18     sh    sp        0.0964     -0.0964             
- 2.0  18     sh    s'        0.0964     -0.0964             
- 2.0  18     sh    p        -0.1032      0.1032             
- 2.0  18     sh    h        -0.0787      0.0787             
- 2.0  18     sh    f         0.2794     -0.2794             
- 2.0  18     sh    cl        0.1392     -0.1392             
- 2.0  18     sh    br        0.0966     -0.0966             
- 2.0  18     sh    i         0.0889     -0.0889             
- 2.0  18     sh    si       -0.2032      0.2032             
- 2.0  18     sp    sp        0.0000      0.0000             
- 2.0  18     sp    s'        0.0000      0.0000             
- 2.0  18     sp    p        -0.2106      0.2106             
- 2.0  18     sp    h        -0.1932      0.1932             
- 2.0  18     sp    f         0.2011     -0.2011             
- 2.0  18     sp    cl        0.0457     -0.0457             
- 2.0  18     sp    br       -0.0034      0.0034             
- 2.0  18     sp    i        -0.0140      0.0140             
- 2.0  18     sp    si       -0.3172      0.3172             
- 2.0  18     s'    s'        0.0000      0.0000             
- 2.0  18     s'    p        -0.2106      0.2106             
- 2.0  18     s'    h        -0.1932      0.1932             
- 2.0  18     s'    f         0.2011     -0.2011             
- 2.0  18     s'    cl        0.0457     -0.0457             
- 2.0  18     s'    br       -0.0034      0.0034             
- 2.0  18     s'    i        -0.0140      0.0140             
- 2.0  18     s'    si       -0.3172      0.3172             
- 2.0  18     p     p         0.0000      0.0000             
- 2.0  18     p     h         0.0356     -0.0356             
- 2.0  18     p     f         0.3869     -0.3869             
- 2.0  18     p     cl        0.2544     -0.2544             
- 2.0  18     p     br        0.2156     -0.2156             
- 2.0  18     p     i         0.2110     -0.2110             
- 2.0  18     p     si       -0.1069      0.1069             
- 1.3   4     h     h         0.0         0.0                
- 2.0  18     h     f         0.3823     -0.3823             
- 2.0  18     h     cl        0.2404     -0.2404             
- 2.0  18     h     br        0.1978     -0.1978             
- 2.0  18     h     i         0.1923     -0.1923             
- 1.0   1     h     si        0.0200     -0.0200             
- 1.3   4     f     f         0.0         0.0                
- 2.0  18     f     cl       -0.1589      0.1589             
- 2.0  18     f     br       -0.2099      0.2099             
- 2.0  18     f     i        -0.2234      0.2234             
- 2.0  18     f     si       -0.4789      0.4789             
- 1.3   4     cl    cl        0.0         0.0                
- 2.0  18     cl    br       -0.0507      0.0507             
- 2.0  18     cl    i        -0.0623      0.0623             
- 2.0  18     cl    si       -0.3598      0.3598             
- 1.3   4     br    br        0.0         0.0                
- 2.0  18     br    i        -0.0110      0.0110             
- 2.0  18     br    si       -0.3272      0.3272             
- 1.3   4     i     i         0.0         0.0                
- 2.0  18     i     si       -0.3263      0.3263             
- 2.0  18     si    si        0.0000      0.0000             
-
-#reference 1
-CVFF forcefield file in new format, converted from original format
-file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6
-September 1990
-@Author Biosym Technologies, Inc.
-@Date 13-December-90
-
-#reference 2
-Lone pair lp had incorrect mass of 0.001097.
-Bond increment for n2 cp had the wrong sign.
-@Author Jon Hurley
-@Date 13-December-90
-
-#reference 3
-Adding bond increments for ct, nt bonded to reasonable atoms.
-Adding bond increments for c5-o in furan
-Adding bond increments for c5-s in thiofuran
-In all cases using MOPAC charges as a guide, coupled with preexisting
-bond increments in CVFF which leave little flexibility.
-@Author Paul Saxe
-@Date 13-December-90
-
-#reference 4
-Parameters derived from diatomic bond length and stretching data from
-Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van
-Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and
-Physics, 54th Edition, 1973-1974.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 5
-Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym.
-The angle parameter force constants are only approximate. Note that
-CVFF has zero torsion parameters defined for these interactions, since
-they are linear. The zero forces the torsion to be skipped, which is
-needed since linear torsions are not well defined.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 6
-Parameters for thiophene type sulfur derived by Kit Lau, Biosym.
-These parameters replace those in reference 3, which used c5 and s as
-the atoms types.
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 7
-Parameters for thioketone type sulfur derived by Kit Lau, Biosym,
-partly derived from parameters given in S. Dasgupta and W. A. Goddard
-III, J. Chem. Phys. 90, 7207 (1989).
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 8
-Changing parameters so that O in aromatic rings, e.g. furan, is "op"
-rather than "o". The parameters are not yet complete in this version
-and must be worked on in the future.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 9
-Argon nonbond parameters from 
-D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant
-temperature and constant pressure ensembles in molecular dynamics
-simulations of atomic liquids", Molecular Physics, 51, 1243 (1984).
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 10
-Adding two bond increments: c5-n in analogy to cp-n, and c'-op the
-same as c'-o so that the charges can be assigned as the were in the
-past before some "o"'s became "op"'s. These increments are approximate.
-@Author Paul Saxe
-@Date 12-March-91
-
-#reference 11
-Adding zero increments for c' - c5 or cs bonds.
-@Author Paul Saxe
-@Date 19-March-91
-
-#reference 12
-Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to
-zero because it is linear.
-@Author Paul Saxe
-@Date 17-July-91
-
-#reference 13
-Changing the form of the out-of-plane automatic parameters to reflect
-the documentation.
-@Author Jon Hurley
-@Date 15-Oct-91
-
-#reference 14
-Adding in three new atom types: pz, oz and sz for catalysis to server
-as stubs for user modification. Currently there are simply parameters
-for silicate, copied directly from previous si and o parameters.
-@Author Paul Saxe
-@Date 07-Nov-91
-
-#reference 15
-Adding a  torsion parametr, cp cp o c = 1.8  so that the rotation barrier
-around bond cp-o in anisole  matches the experimental value ~3.0kcal/mole
-and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0
-@Author Shenghua Shi
-@Date 28-Feb-92
-
-#reference 16
-Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91)
-@Author Shenghua Shi
-@Date 3-March-92
-
-#reference 17
-Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, 
-to fit the ab initio results (from polymer).
-@Author Shenghua Shi
-@Date   16-March-92
-
-#reference 18
-Automatic parameter assignment included                                  
-@Author Shenghua Shi
-@Date   18-August-92
-
-#reference 19
-For conjugated systems                                                   
-@Author Shenghua Shi
-@Date   18-August-92
-
-#reference 20
-Atom type for Calcium ion - Ca++ has been changed to ca+                                                  
-@Author Shenghua Shi
-@Date   31-August-92
-
-#reference 21
-Atom type c" has been changed to c*                                                  
-@Author Shenghua Shi
-@Date   19-October-92
-
-#reference 22
-the auto torsion parameters for (* o_ o_ *) and (* o_ s_ *) changed
-from (1.00 3 ) to (5.00 2)
-@Author Shenghua Shi
-@Date   12-July-93
-
-#reference 23
-Atom type no for nitros has been added                                                    
-@Author Tom Thacher 
-@Date   19-October-93
-
-#reference 24
-the atom types (c,co,c3m and c4m) equivalenced to cg
-@Author Shenghua Shi
-@Date   29-October-93
-
-#reference 25
-Atom type ospc and otip added.
-@Author Tom Thacher
-@Date   10-November-94
-
-#reference 26
-Changes for Catalysis2.0
-@Author Clive Freeman
-@Date   02-September-92
-
-#reference 27
-Changes for Catalysis2.0
-Metal parameters from T. Halicioglu and M. Pound, phys. stat. sol. (a) 30, 619, 1975
-@Author Clive Freeman
-@Date   02-September-92
-
-#reference 28
-Changes for Catalysis3.0
-Parameters for Potatssium, Magnesium and Fluorine and Equivalences
-For 1st Approximation Simulations
-@Author Consortium Development Effort
-@Date   07-June-93
-#end
-
-#reference 29
-@Author sml
-@Date 11-September-94
-Added Non-Bonded parameters for type (al)
-#end
-
-#reference 30
-@Author Shyamal Nath
-@Date 01-March-2002  
-Added parameters for helium (he)
-#end
-
-
diff --git a/tools/msi2lmp/biosym_frc_files/cvff_aug.frc b/tools/msi2lmp/biosym_frc_files/cvff_aug.frc
deleted file mode 100644
index 9fcdd30068..0000000000
--- a/tools/msi2lmp/biosym_frc_files/cvff_aug.frc
+++ /dev/null
@@ -1,5180 +0,0 @@
-!BIOSYM forcefield          1
-!ionic_elements
-! Ver  Ref  Element   Type     Charge   Coordination  Comment
-! ---  ---  -------   ----     ------   ------------  ----------------------------------------------
-! 1.0   1    Si         sz       2.4         0        Tetrahedral Silicon in a Zeolite or Silicate
-! 1.0   1     O         oz      -1.2         0        Oxygen in a Zeolite or Silicate
-! 1.0   1    Al         az       1.4         0        Tetrahedral Aluminum atom in zeolites
-! 1.0   1     P         pz       3.4         0        Phosphorous atom in zeolites
-! 1.0   1    Ga         ga       1.4         0        Gallium atom in zeolites
-! 1.0   1    Ge         ge       2.4         0        Germanium atom in zeolites
-! 1.0   1    Ti       tioc       1.6         6        Titanium (Octahedral) in zeolites
-! 1.0   1    Ti       titd       2.4         0        Titanium (Tetrahedral) in zeolites
-! 1.0   1    Li        li+       1.0         0        Lithium ion in zeolites
-! 1.0   1    Na        na+       1.0         0        Sodium ion in zeolites
-! 1.0   1     K         k+       1.0         0        Potassium ion in zeolites
-! 1.0   1    Rb        rb+       1.0         0        Rubidium ion in zeolites
-! 1.0   1    Cs        cs+       1.0         0        Cesium ion in zeolites
-! 1.0   1    Mg       mg2+       2.0         0        Magnesium ion in zeolites
-! 1.0   1    Ca       ca2+       2.0         0        Calcium ion in zeolites
-! 1.0   1    Ba       ba2+       2.0         0        Barium ion in zeolites
-! 1.0   1    Cu       cu2+       2.0         0        Copper(II) ion in zeolites
-! 1.0   1     F         f-      -1.0         0        Fluoride ion in zeolites
-! 1.0   1    Cl        cl-      -1.0         0        Chloride ion in zeolites
-! 1.0   1    Br        br-      -1.0         0        Bromide ion in zeolites
-! 1.0   1     I         i-      -1.0         0        Iodide ion in zeolites
-! 1.0   1     S        so4       2.8         0        Sulfur in sulphate ion to be used with oz
-!
-! 1.0   2    Si         sy       4.0         0        Tetrahedral Silicon atom in Clays
-! 1.0   2     O         oy      -2.0         0        Oxygen atom in Clays
-! 1.0   2    Al         ay       3.0         6        Octahedral Aluminum atom in Clays
-! 1.0   2    Al        ayt       3.0         0        Tetrahedral Aluminum atom to be used with oy
-! 1.0   2    Na       nac+       1.0         0        Sodium ion in Clays
-! 1.0   2    Mg       mg2c       2.0         0        Octahedral Magnesium ion in Clays
-! 1.0   2    Fe       fe2c       2.0         0        Octahedral Fe(II) ion in clays
-! 1.0   2    Mn       mn4c       4.0         0        Manganese (IV) ion to be used with oy
-! 1.0   2    Mn       mn3c       3.0         0        Manganese (III) ion to be used with oy
-! 1.0   2    Co       co2c       2.0         0        Cobalt (II) ion to be used with oy
-! 1.0   2    Ni       ni2c       2.0         0        Nickel (II) ion to be used with oy
-! 1.0   2    Li       lic+       1.0         0        Lithium ion to be used with oy
-! 1.0   2    Pd       pd2+       2.0         0        Palladium(II)
-! 1.0   2    Ti       ti4c       4.0         0        Titanium (Octahedral) to be used with oy
-! 1.0   2    Sr       sr2c       2.0         0        Strontium ion to be used with oy
-! 1.0   2    Ca       ca2c       2.0         0        Calcium ion to be used with oy
-! 1.0   2    Cl       cly-      -1.0         0        Chloride ion to be used with oy
-! 1.0   2     H       hocl       1.0         0        Hydrogen in hydroxyl group in Clays
-! 1.0   2     P         py       5.0         0        Phosphorous atom to be used with oy
-! 1.0   2     V         vy       4.0         0        Tetrahedral Vanadium to be used with oy
-! 1.0   2     N       nh4+       1.0         0        United atom type for ammonium ion to be used with oy
-! 1.0   2     S       so4y       6.0         0        Sulfur in sulphate ion to be used with oy
-!        
-! 1.0   3    Li       lioh       1.0         0        Lithium ion in water to be used with o*
-! 1.0   3    Na       naoh       1.0         0        Sodium ion in water to be used with o*
-! 1.0   3     K        koh      -1.0         0        Potassium ion in water to be used with o*
-! 1.0   3     F        foh      -1.0         0        Fluoride ion in water to be used with o*
-! 1.0   3    Cl       cloh      -1.0         0        Chloride ion in water to be used with o*
-! 1.0   3    Be       beoh       0.0         0        Beryllium (II) in water to be used with o*
-!
-! 1.0   4    Al         al       0.0         0        Aluminium metal
-! 1.0   4    Na         Na       0.0         0        Sodium metal
-! 1.0   4    Pt         Pt       0.0         0        Platinum metal
-! 1.0   4    Pd         Pd       0.0         0        Palladium metal
-! 1.0   4    Au         Au       0.0         0        Gold metal
-! 1.0   4    Ag         Ag       0.0         0        Silver metal
-! 1.0   4    Sn         Sn       0.0         0        Tin metal
-! 1.0   4     K          K       0.0         0        Potassium metal
-! 1.0   4    Li         Li       0.0         0        Lithium metal
-! 1.0   4    Mo         Mn       0.0         0        Molybdenum metal
-! 1.0   4    Fe         Fe       0.0         0        Iron metal
-! 1.0   4     W          W       0.0         0        Tungsten metal
-! 1.0   4    Ni         Ni       0.0         0        Nickel metal
-! 1.0   4    Cr         Cr       0.0         0        Chromium metal
-! 1.0   4    Cu         Cu       0.0         0        Copper metal
-! 1.0   4    Pb         Pb       0.0         0        Lead metal
-!
-!end_ionic_elements
-!
-!*******************************************************************!
-!                                                                   !
-!  This is a modified version of cvff forcefield which includes     !
-!  Many new atom types for simulations of zeolites and              !
-!  related compounds. While every effort has been made to insure    !
-!  reliability of this forcefield, many of the parameters for this  !
-!  forcefield are still going under extensive testing. Please       !
-!  report both successful applications and problems with this       !
-!  forcefield to:                                                   ! 
-!                                                                   !
-!                                                                   ! 
-!      Biosym Technologies                                          !
-!      9685 Scranton Road                                           !
-!      San Diego, CA 92121, USA                                     !
-!                                                                   !
-!      or through e-mail to:                                        !
-!                                                                   !
-!      mssup@biosym.com                                             !
-!                                                                   !
-!                                                                   !
-!  Also please note that the parameters for the above potential     !
-!  types were derived using Ewald summation and with no bonding     !
-!  between the above atom types. If manual assignment of atom       !
-!  typing is required, you must additionally remove the covalent    !
-!  bonds between atoms of the above types and always use Ewald      !
-!  summation method for summing the Coulombic terms.                !
-!                                                                   !
-!                                   Thank you very much indeed      !
-!                                                                   !
-!*******************************************************************!
-!
-!
-#version cvff.frc	1.2	13-Dec-90
-#version cvff.frc	1.3	28-Feb-91
-#version cvff.frc	1.4	12-Mar-91
-#version cvff.frc	1.5	19-Mar-91
-#version cvff.frc	1.6	17-Jul-91
-#version cvff.frc	1.7	15-Oct-91
-#version cvff.frc	1.8	07-Nov-91
-#version cvff.frc	1.9	09-Mar-92
-#version cvff.frc	2.0	22-Jul-92
-#version cvff.frc	3.0	29-Jul-93
-#version cvff.frc	3.1	26-Aug-94
-#version cvff.frc	3.2	14-Nov-94
-#version cvff.frc	3.3	07-Dec-94
-#version cvff.frc       3.4     15-Dec-94
-
-
-! Currently Insight does not handle version numbers on lines correctly.
-! It uses the first occurence of a line, so when making changes you
-! can either comment the original out temporarily or put the correct
-! line first.
-
-
-
-#define cvff_nocross
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref               Function                Label
-!---- ---   ---------------------------------   ------
- 2.0  18    atom_types                          cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition                    cvff
- 2.0  18    morse_bond                          cvff   cvff_auto    
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    nonbond(12-6)                       cvff
-
-
-#define cvff_nocross_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 2.0  18    atom_types				cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition			cvff
- 2.0  18    quadratic_bond			cvff   cvff_auto
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    nonbond(12-6)			cvff
-
-
-#define cvff
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 2.0  18    atom_types				cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition			cvff
- 2.0  18    morse_bond				cvff   cvff_auto
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    bond-bond				cvff
- 1.0   1    bond-angle				cvff
- 1.0   1    angle-angle-torsion_1		cvff
- 1.0   1    out_of_plane-out_of_plane		cvff
- 1.0   1    angle-angle				cvff
- 1.0   1    nonbond(12-6)			cvff
-
-
-
-#define cvff_nomorse
-
-> This is the new format version of the cvff forcefield
-
-!Ver  Ref 		Function		Label
-!---- ---   ---------------------------------	------
- 2.0  18    atom_types				cvff
- 1.0   1    equivalence				cvff
- 2.0  18    auto_equivalence     		cvff_auto
- 1.0   1    hbond_definition			cvff
- 2.0  18    quadratic_bond			cvff   cvff_auto
- 2.0  18    quadratic_angle			cvff   cvff_auto
- 2.0  18    torsion_1				cvff   cvff_auto
- 2.0  18    out_of_plane			cvff   cvff_auto
- 1.0   1    bond-bond				cvff
- 1.0   1    bond-angle				cvff
- 1.0   1    angle-angle-torsion_1		cvff
- 1.0   1    out_of_plane-out_of_plane		cvff
- 1.0   1    angle-angle				cvff
- 1.0   1    nonbond(12-6)			cvff
-
-#define cvff_aug
-
-> This specifes the use of the ionic parameter types    
-
-!Ver  Ref               Function                Label
-!---- ---   ---------------------------------   ------
- 2.0  18    atom_types                          cvff
- 1.0   1    nonbond(12-6)                       cvff
-
-
-#atom_types	cvff
-
-> Atom type definitions for any variant of cvff
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver  Ref  Type    Mass      Element  Connections   Comment
-!---- ---  ----  ----------  -------  -----------------------------------------
- 1.0   1    h      1.007970    H           1        Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.  
- 1.0   1    d      2.014000    H           1        General Deuterium                                           
- 1.0   1    hn     1.007970    H           1        Hydrogen bonded to N                                        
- 1.0   1    ho     1.007970    H           1        Hydrogen bonded to O                                        
- 1.0   1    hp     1.007970    H           1        Hydrogen bonded to P                                        
- 1.0   1    hs     1.007970    H           1        Hydrogen bonded to S                                        
- 1.0   1    h*     1.007970    H           1        Hydrogen in water molecule                                  
- 1.0   1    h$     1.007970    H           1        Hydrogen atom for automatic parameter assignment            
- 1.0   1    lp     0.001097    L           1        Lone Pair                                                   
- 1.1   2    lp     1.000000    L           1        Lone Pair                                                   
- 2.0  18    h+     1.007970    H           1        Charged hydrogen in cations
- 2.0  18    hc     1.007970    H           1        Hydrogen bonded to carbon
- 2.0  18    hi     1.007970    H           1        Hydrogen in charged imidazole ring
- 2.0  18    hw     1.007970    H           1        Hydrogen in water
- 2.0  18    dw     2.014000    D           1        Deuterium in heivy water
- 1.0   1    c     12.011150    C           4        Sp3  aliphatic carbon                                  
- 1.0   1    cg    12.011150    C           4        Sp3 alpha carbon in glycine                                 
- 1.0   1    c'    12.011150    C           3        Sp2 carbon in carbonyl (C=O) group                          
- 2.0  21    c*    12.011150    C           3        Carbon in carbonyl  group,   non_amides
- 2.0  18    c"    12.011150    C           3        Carbon in carbonyl  group,   non_amides
- 1.0   1    cp    12.011150    C           3        Sp2 aromatic carbon (partial double bonds)                  
- 1.0   1    cr    12.011150    C           3        Carbon in guanidinium group (HN=C(NH2)2)                    
- 2.0  18    c+    12.011150    C           3        C in guanidinium group
- 1.0   1    c-    12.011150    C           3        Carbon in charged carboxylate (COO-) group                  
- 1.0   1    ca    12.011150    C           4        General amino acid alpha carbon (sp3)                       
- 1.0   1    c3    12.011150    C           4        Sp3 carbon in methyl (CH3) group                            
- 1.0   1    cn    12.011150    C           4        Sp3 Carbon bonded to N                                      
- 1.0   1    c2    12.011150    C           4        Sp3 carbon bonded to 2 H's, 2 heavy atoms                   
- 1.0   1    c1    12.011150    C           4        Sp3 carbon bonded to 1 H, 3 Heavy atoms                     
- 1.0   1    c5    12.011150    C           3        Sp2 aromatic carbon in five membered ring                   
- 1.3   6    cs    12.011150    C           3        Sp2 carbon involved in thiophene                            
- 1.0   1    c=    12.011150    C           3        Non aromatic end doubly bonded carbon          
- 2.0  19    c=1   12.011150    C           3        Non aromatic, next to end doubly bonded carbon
- 2.0  19    c=2   12.011150    C           3        Non aromatic doubly bonded carbon
- 1.0   1    ct    12.011150    C           2        Sp carbon involved in triple bond                           
- 1.0   1    ci    12.011150    C           3        Aromatic carbon in a charged imidazole ring (HIS+)          
- 1.0   1    c$    12.011150    C           4        Carbon atom for automatic parameter assignment              
- 2.0  18    co    12.011150    C           4        Sp3 carbon in acetals
- 2.0  18    c3m   12.011150    C           4        Sp3 carbon in 3-membered ring
- 2.0  18    c4m   12.011150    C           4        Sp3 carbon in 4-membered ring
- 2.0  18    coh   12.011150    C           4        Sp3 carbon in acetals with hydrogen
- 2.0  18    c3h   12.011150    C           4        Sp3 carbon in 3-membered ring with hydrogens
- 2.0  18    c4h   12.011150    C           4        Sp3 carbon in 4-membered ring with hydrogens
- 2.0  18    ci    12.011150    C           3        Sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0   1    n     14.006700    N           3        Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)          
- 3.0  22    no    14.006700    N           3        Sp2 nitrogen in nitro group
- 1.0   1    n2    14.006700    N           3        Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))    
- 1.0   1    np    14.006700    N           2        Sp2 aromatic nitrogen (partial double bonds)                
- 1.0   1    n3    14.006700    N           3        Sp3 nitrogen with three substituents                        
- 1.0   1    n4    14.006700    N           4        Sp3 nitrogen with four substituents                         
- 1.0   1    n=    14.006700    N           2        Non aromatic end double bonded nitrogen       
- 2.0  19    n=1   14.006700    N           2        Non aromatic, next to end doubly bonded carbon
- 2.0  19    n=2   14.006700    N           2        Non aromatic doubly bonded nitrogen
- 1.0   1    nt    14.006700    N           1        Sp nitrogen involved in triple bond                         
- 1.3   4    nz    14.006700    N           1        Sp nitrogen in N2
- 1.0   1    n1    14.006700    N           3        Sp2 nitrogen in charged arginine                            
- 1.0   1    ni    14.006700    N           3        Sp2 nitrogen in a charged imidazole ring (HIS+)             
- 1.0   1    n$    14.006700    N           3        Nitrogen atom for automatic parameter assignment            
- 2.0  18    na    14.006700    N           3        Sp3 nitrogen in amines
- 2.0  18    n3m   14.006700    N           3        Sp3 nitrogen in 3- membered ring
- 2.0  18    n4m   14.006700    N           3        Sp3 nitrogen in 4- membered ring 
- 2.0  18    n3n   14.00670     N           3        Sp2 nitrogen in 3- membered ring
- 2.0  18    n4n   14.00670     N           3        Sp2 nitrogen in 4- membered ring
- 2.0  18    nb    14.006700    N           3        sp2 nitrogen in aromatic amines
- 2.0  18    nn    14.006700    N           3        sp2 nitrogen in aromatic amines
- 2.0  18    npc   14.006700    N           3        sp2 nitrogen in 5- or 6- membered ring  bonded to a heavy atom
- 2.0  18    nh    14.006700    N           3        sp2 nitrogen in 5-or 6-  membered ring  with  hydrogen attached
- 2.0  18    nho   14.006700    N           3        sp2 nitrogen in 6-  membered ring next to a carbonyl group and with a hydrogen
- 2.0  18    nh+   14.006700    N           3        protonated  nitrogen in 6- membered ring  with  hydrogen attached
- 2.0  18    n+    14.006700    N           4        sp3 nitrogen in protonated amines
- 2.0  18    nr    14.006700    N           3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0   1    o'    15.999400    O           1        Oxygen in carbonyl (C=O) group                              
- 1.0   1    o     15.999400    O           2        sp3 oxygen in ether or ester groups                         
- 1.0   1    o-    15.999400    O           1        Oxygen in charged carboxylate (COO-) group                  
- 1.0   1    oh    15.999400    O           2        Oxygen in hydroxyl (OH) group                               
- 1.0   1    o*    15.999400    O           2        Oxygen in water molecule                                    
- 1.3   8    op    15.999400    O           2        Oxygen in aromatic rings. e.g. furan
- 1.0   1    of    15.999400    O           2        Oxygen in                                     
- 1.0   1    o$    15.999400    O           2        Oxygen atom for automatic parameter assignment              
- 2.0  18    oc    15.999400    O           2        sp3 oxygen in ether or acetals
- 2.0  18    oe    15.999400    O           2        sp3 oxygen in ester
- 2.0  18    o3e   15.999400    O           2        sp3 oxygen in three membered ring
- 2.0  18    o4e   15.999400    O           2        sp3 oxygen in four membered ring
- 1.0   1    s     32.064000    S           2        Sulfur in methionine (C-S-C) group                          
- 1.0   1    s1    32.064000    S           2        Sulfur involved in S-S disulfide bond                       
- 1.0   1    sh    32.064000    S           2        Sulfur in sulfhydryl (-SH) group                            
- 1.3   6    sp    32.064000    S           2        Sulfur in thiophene                                         
- 1.3   7    s'    32.064000    S           2        Sulfur in thioketone (>C=S) group
- 1.0   1    s$    32.064000    S           2        Sulfur atom for automatic parameter assignment              
- 2.0  18    sc    32.064000    S           2        sp3 sulfur in methionines (C-S-C) group
- 2.0  18    s3e   32.06400     S           2        Sulfur in three membered ring
- 2.0  18    s4e   32.06400     S           2        Sulfur in four membered ring
- 2.0  18    s-    32.064000    S           1        Sulfur bonded to something then bonded to another partial double O or S
- 1.0   1    p     30.973800    P           4        General phosphorous atom                                    
- 1.0   1    p$    30.973800    P           4        Phosphorous atom for automatic parameter assignment         
- 2.0  18    ca+   40.079800    Ca          0        Calcium ion - Ca++, mass = mass of Ca - 2*electron mass.    
- 1.0   1    f     18.998400    F           1        Fluorine bonded to a carbon                                 
- 1.0   1    cl    35.453000    Cl          1        Chlorine bonded to a carbon                                 
- 1.0   1    br    79.909000    Br          1        Bromine bonded to a carbon                                  
- 1.3   4    i    126.9045      I           1        Covalently bound Iodine
- 1.0   1    si    28.086000    Si          4        Silicon atom (General)                                               
- 1.0   1    nu    12.000000    H           0        NULL atom for relative free energy                          
- 1.0   1    Cl    35.453000    Cl          1        Chloride ion  Cl-                                           
- 1.0   1    Br    79.904000    Br          1        Bromide ion   Br-                                           
- 1.0   1    Na    22.989800    Na          1        Sodium ion                                                  
- 1.3   9    ar    39.948       Ar          0        Argon
- 3.1  23    sz    28.086000    Si          1        Silicon atom in zeolites
- 3.2  24    sy    28.086000    Si          1        Tetrahedral Silicon atom in Clays
- 3.1  23    oz    15.999400    O           1        Oxygen atom in zeolites
- 3.2  24    oy    15.999400    O           1        Oxygen atom in Clays
- 3.1  23    az    26.981539    Al          1        Tetrahedral Aluminum atom in zeolites 
- 3.2  24    ay    26.981539    Al          1        Octahedral Aluminum atom in Clays 
- 3.2  34    ayt   26.981539    Al          1        Tetrahedral Aluminum atom to be used with oy
- 3.1  23    pz    30.973800    P           1        Phosphorous atom in zeolites
- 3.1  34    py    30.973800    P           1        Phosphorous atom to be used with oy
- 3.1  23    ga    69.723000    Ga          1        Gallium atom in zeolites
- 3.1  23    ge    72.610000    Ge          1        Germanium atom in zeolites
- 3.1  23    tioc  47.880000    Ti          1        Titanium (Octahedral) in zeolites
- 3.1  35    ti4c  47.880000    Ti          1        Titanium (Octahedral) to be used with oy
- 3.1  23    titd  47.880000    Ti          1        Titanium (Tetrahedral) in zeolites
- 3.1  23    li+    6.941000    Li          1        Lithium ion in zeolites
- 3.3  25    lic+   6.941000    Li          1        Lithium ion to be used with oy in Clays
- 3.4  30    lioh   6.941000    Li          1        Lithium ion in water to be used with o*
- 3.1  23    na+   22.989800    Na          1        Sodium ion in zeolites
- 3.2  24    nac+  22.989800    Na          1        Sodium ion in Clays
- 3.4  30    naoh  22.989800    Na          1        Sodium ion in water to be used with o*
- 3.1  23    k+    39.098300    K           1        Potassium ion in zeolites
- 3.4  30    koh   39.098300    K           1        Potassium ion in water to be used with o*
- 3.1  23    rb+   85.467800    Rb          1        Rubidium ion in zeolites
- 3.1  23    cs+  132.905430    Cs          1        Cesium ion in zeolites
- 3.1  36    nh4+  14.006740    N           1        United atom type for ammonium ion to be used with oy
- 3.1  23    mg2+  24.305000    Mg          1        Magnesium ion in zeolites
- 3.2  24    mg2c  24.305000    Mg          1        Octahedral Magnesium ion in Clays
- 3.3  25    mn4c  54.938050    Mn          1        Manganese (IV) ion to be used with oy in Clays
- 3.3  25    mn3c  54.938050    Mn          1        Manganese (III) ion to be used with oy in Clays
- 3.3  25    co2c  58.933200    Co          1        Cobalt (II) ion to be used with oy in Clays
- 3.3  25    ni2c  58.690000    Ni          1        Nickel (II) ion to be used with oy in Clays
- 3.1  23    ca2+  40.078000    Ca          1        Calcium ion in zeolites
- 3.1  35    ca2c  40.078000    Ca          1        Calcium ion to be used with oy in Clays
- 3.1  35    sr2c  87.620000    Sr          1        Strontium ion to be used with oy in Clays
- 3.1  23    ba2+ 137.327000    Ba          1        Barium ion in zeolites
- 3.1  23    cu2+  63.546000    Cu          1        Copper(II) ion in zeolites
- 3.2  24    fe2c  55.847000    Fe          1        Octahedral Fe(II) ion in clays
- 3.1  26    f-    18.998403    F           1        Fluoride ion in zeolites
- 3.4  33    beoh   9.012182    Be          4        Beryllium (II) in water to be used with o*
- 3.4  30    foh   18.998400    F           1        Fluoride ion in water to be used with o*
- 3.1  23    cl-   35.452700    Cl          1        Chloride ion in zeolites
- 3.4  30    cloh  35.452700    Cl          1        Chloride ion in water to be used with o*
- 3.4  36    cly-  35.452700    Cl          1        Chloride ion to be used with oy in Clays
- 3.1  23    br-   79.904000    Br          1        Bromide ion in zeolites
- 3.1  23    i-   126.904470    I           1        Iodide ion in zeolites
- 3.1  23    so4   32.066000    S           1        Sulfur in sulphate ion to be used with oz
- 3.1  36    so4y  32.066000    S           1        Sulfur in sulphate ion to be used with oy in Clays
- 3.2  24    hocl   1.008000    H           1        Hydrogen in hydroxyl group in Clays     
- 3.2  27    pd2+   106.4200    Pd          4        Palladium(II)                           
- 3.2  34    vy    50.941500    V           4        Tetrahedral Vanadium to be used with oy             
- 2.1  26    al    26.982000    Al          0        Aluminium metal
- 2.1  26    Na    22.990000    Na          0        Sodium metal
- 2.1  26    Pt   195.090000    Pt          0        Platinum metal
- 2.1  26    Pd   106.400000    Pd          0        Palladium metal
- 2.1  26    Au   196.967000    Au          0        Gold metal
- 2.1  26    Ag   107.868000    Ag          0        Silver metal
- 2.1  26    Sn   118.690000    Sn          0        Tin metal
- 2.1  26    K     39.102000    K           0        Potassium metal
- 2.1  26    Li     6.940000    Li          0        Lithium metal
- 2.1  26    Mo    95.940000    Mo          0        Molybdenum metal
- 2.1  26    Fe    55.847000    Fe          0        Iron metal
- 2.1  26    W    183.850000    W           0        Tungsten metal
- 2.1  26    Ni    58.710000    Ni          0        Nickel metal
- 2.1  26    Cr    51.996000    Cr          0        Chromium metal
- 2.1  26    Cu    63.546000    Cu          0        Copper metal
- 2.1  26    Pb   207.200000    Pb          0        Lead metal
-
-
-
-#equivalence	cvff 
-
-> Equivalence table for any variant of cvff 
-
-!		         	  Equivalences
-!                 -----------------------------------------
-!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
-!---- ---   ----  ----     ----    -----    -------    ----
- 1.0   1    h     h        h        h        h         h   
- 1.0   1    d     h        h        h        h         h   
- 1.0   1    hp    h        h        h        h         h   
- 2.0  18    hc    h        h        h        h         h
- 1.0   1    hs    h        hs       hs       hs        hs  
- 1.0   1    hn    hn       hn       hn       hn        hn  
- 1.0   1    ho    hn       ho       ho       ho        ho  
- 2.0  18    hi    hn       hn       hn       hn        hn
- 2.0  18    h+    hn       hn       hn       hn        hn
- 1.0   1    h*    h*       h*       h*       h*        h*  
- 2.0  18    hw    h*       h*       h*       h*        h*
- 2.0  18    dw    h*       h*       h*       h*        h*
- 1.0   1    h$    h$       h$       h$       h$        h$  
- 1.0   1    lp    h        lp       h        h         h   
- 1.0   1    c     c        c        c        c         c   
- 2.0  18    co    c        c        c        c         c
- 2.0  18    c3m   c        c        c        c         c
- 2.0  18    c4m   c        c        c        c         c
- 2.0  18    coh   cg       c        c        c         c
- 2.0  18    c3h   cg       c        c        c         c
- 2.0  18    c4h   cg       c        c        c         c
- 1.0   1    cg    cg       c        c        c         c   
- 1.0   1    ca    cg       c        c        c         c   
- 1.0   1    cn    cg       c        c        c         c   
- 1.0   1    c3    cg       c        c        c         c   
- 1.0   1    c2    cg       c        c        c         c   
- 1.0   1    c1    cg       c        c        c         c   
- 1.0   1    c'    c'       c'       c'       c'        c'  
- 2.0  18    c"    c'       c'       c'       c'        c'
- 2.0  21    c*    c'       c'       c'       c'        c'
- 1.0   1    cp    c'       cp       cp       cp        cp  
- 1.0   1    c5    c'       c5       c5       cp        cp  
- 1.3   6    cs    c'       cs       cs       cs        cs  
- 1.0   1    cr    c'       cr       c'       cr        c'  
- 2.0  18    c+    c'       cr       c'       cr        c'
- 1.0   1    c-    c'       c'       c'       c'        c'  
- 1.0   1    c=    c'       c=       c=       c=        c=  
- 2.0  19    c=1   c'       c=1      c=       c=1       c=
- 2.0  19    c=2   c'       c=2      c=       c=2       c=
- 1.0   1    ct    c'       ct       ct       ct        ct  
- 1.0   1    ci    c'       ci       c5       cp        cp  
- 1.0   1    c$    c$       c$       c$       c$        c$  
- 1.0   1    n     n        n        n        n         n   
- 3.0  22    no    n        no       no       no        no  
- 2.0  18    n3n   n        n        n        n         n 
- 2.0  18    n4n   n        n        n        n         n 
- 1.0   1    n2    n        n2       n        n2        n2  
- 1.0   1    n3    n        n3       n3       n3        n3  
- 2.0  18    na    n        n3       n3       n3        n3
- 2.0  18    n3m   n        n3       n3       n3        n3
- 2.0  18    n4m   n        n3       n3       n3        n3
- 1.0   1    n4    n        n4       n3       n3        n3  
- 2.0  18    n+    n        n4       n3       n3        n3
- 2.0  18    nn    n        n3       n3       n3        n3
- 2.0  18    nb    n        n3       n3       n3        n3
- 1.0   1    np    n        np       np       np        np  
- 1.0   1    n=    n        n=       np       np        np  
- 2.0  19    n=1   n        n=1      np       np        np
- 2.0  19    n=2   n        n=2      np       np        np
- 1.0   1    nt    n        nt       nt       nt        nt  
- 1.3   4    nz    n        nz       nz       nz        nz  
- 1.0   1    n1    n        n1       n        n         n   
- 1.0   1    ni    n        ni       np       np        np  
- 2.0  18    nh    n        np       np       np        np
- 2.0  18    npc   n        np       np       np        np
- 2.0  18    nho   n        np       np       np        np
- 2.0  18    nh+   n        nh+      np       np        np
- 2.0  18    nr    n        n2       n2       n2        n2
- 1.0   1    n$    n$       n$       n$       n$        n$  
- 1.0   1    o'    o'       o'       o'       o'        o'  
- 1.0   1    o     o'       o        o        o         o'  
- 1.0   1    o-    o'       o-       o-       o'        o'  
- 1.0   1    oh    o'       oh       o        o         o'  
- 1.0   1    o*    o*       o*       o*       o*        o*  
- 1.3   8    op    o'       op       op       op        op  
- 1.0   1    of    o'       oh       o        of        o'  
- 1.0   1    o$    o$       o$       o$       o$        o$  
- 2.0  18    oc    o'       o        o        o         o'
- 2.0  18    oe    o'       o        o        o         o'
- 2.0  18    o3e   o'       o        o        o         o'
- 2.0  18    o4e   o'       o        o        o         o'
- 1.0   1    s     s        s        s        s         s   
- 1.0   1    s1    s        s        s        s         s   
- 1.0   1    sh    s        sh       sh       sh        sh  
- 1.3   7    s'    s'       s'       s'       s'        s'  
- 1.3   6    sp    s'       sp       sp       sp        sp  
- 1.0   1    s$    s$       s$       s$       s$        s$  
- 2.0  18    sc    s        s        s        s         s
- 2.0  18    s3e   s        s        s        s         s
- 2.0  18    s4e   s        s        s        s         s
- 1.0   1    p     p        p        p        p         p   
- 1.0   1    p$    p$       p$       p$       p$        p$  
- 1.0   1    ca+   ca+      ca+      ca+      ca+       ca+ 
- 1.0   1    f     f        f        f        f         f   
- 1.3   4    i     i        i        i        i         i   
- 1.0   1    cl    cl       cl       cl       cl        cl  
- 1.0   1    br    br       br       br       br        br  
- 1.0   1    si    si       si       si       si        si  
- 1.0   1    nu    nu       nu       nu       nu        nu  
- 1.0   1    Cl    Cl       Cl       Cl       Cl        Cl  
- 1.0   1    Br    Br       Br       Br       Br        Br  
- 1.0   1    Na    Na       Na       Na       Na        Na  
- 1.3   9    ar    ar       ar       ar       ar        ar  
- 3.1  23    sz    sz       sz       sz       sz        sz  
- 3.2  24    sy    sy       sy       sy       sy        sy  
- 3.1  23    oz    oz       oz       oz       oz        oz  
- 3.2  24    oy    oy       oy       oy       oy        oy  
- 3.1  23    az    az       az       az       az        az  
- 3.2  24    ay    ay       ay       ay       ay        ay  
- 3.1  23    pz    pz       pz       pz       pz        pz  
- 3.1  23    ga    ga       ga       ga       ga        ga  
- 3.1  23    ge    ge       ge       ge       ge        ge  
- 3.1  23    tioc  tioc     tioc     tioc     tioc      tioc
- 3.1  23    titd  titd     titd     titd     titd      titd
- 3.1  23    li+   li+      li+      li+      li+       li+ 
- 3.1  23    na+   na+      na+      na+      na+       na+ 
- 3.2  24    nac+  nac+     nac+     nac+     nac+      nac+ 
- 3.1  23    k+    k+       k+       k+       k+        k+  
- 3.1  23    rb+   rb+      rb+      rb+      rb+       rb+ 
- 3.1  23    cs+   cs+      cs+      cs+      cs+       cs+ 
- 3.1  23    mg2+  mg2+     mg2+     mg2+     mg2+      mg2+
- 3.2  24    mg2c  mg2c     mg2c     mg2c     mg2c      mg2c 
- 3.3  25    mn4c  mn4c     mn4c     mn4c     mn4c      mn4c 
- 3.3  25    mn3c  mn3c     mn3c     mn3c     mn3c      mn3c 
- 3.3  25    co2c  co2c     co2c     co2c     co2c      co2c 
- 3.3  25    ni2c  ni2c     ni2c     ni2c     ni2c      ni2c 
- 3.3  25    lic+  lic+     lic+     lic+     lic+      lic+ 
- 3.1  23    ca2+  ca2+     ca2+     ca2+     ca2+      ca2+
- 3.1  23    ba2+  ba2+     ba2+     ba2+     ba2+      ba2+
- 3.1  23    cu2+  cu2+     cu2+     cu2+     cu2+      cu2+
- 3.2  24    fe2c  fe2c     fe2c     fe2c     fe2c      fe2c 
- 3.1  26    f-    f-       f-       f-       f-        f- 
- 3.1  23    cl-   cl-      cl-      cl-      cl-       cl- 
- 3.1  23    br-   br-      br-      br-      br-       br- 
- 3.1  23    i-    i-       i-       i-       i-        i-  
- 3.1  23    so4   so4      so4      so4      so4       so4 
- 3.1  34    ayt   ayt      ayt      ayt      ayt       ayt 
- 3.1  34    py    py       py       py       py        py  
- 3.1  34    vy    vy       vy       vy       vy        vy  
- 3.1  35    ti4c  ti4c     ti4c     ti4c     ti4c      ti4c
- 3.1  35    ca2c  ca2c     ca2c     ca2c     ca2c      ca2c
- 3.1  36    cly-  cly-     cly-     cly-     cly-      cly-
- 3.1  36    nh4+  nh4+     nh4+     nh4+     nh4+      nh4+
- 3.1  36    so4y  so4y     so4y     so4y     so4y      so4y
- 3.1  35    sr2c  sr2c     sr2c     sr2c     sr2c      sr2c
- 3.2  24    hocl  hocl     hocl     hocl     hocl      hocl
- 3.2  27    pd2+  pd2+     pd2+     pd2+     pd2+      pd2+
- 3.4  30    lioh  lioh     lioh     lioh     lioh      lioh
- 3.4  30    naoh  naoh     naoh     naoh     naoh      naoh
- 3.4  30    koh   koh      koh      koh      koh       koh
- 3.4  30    foh   foh      foh      foh      foh       foh
- 3.4  30    cloh  cloh     cloh     cloh     cloh      cloh
- 3.4  33    beoh  beoh     beoh     beoh     beoh      beoh
- 2.1  26    al    si       al       si       si        si
- 2.1  26    Pt    Pt       Br       c        c         c
- 2.1  26    Pd    Pd       Br       c        c         c
- 2.1  26    Au    Au       Br       c        c         c
- 2.1  26    Ag    Ag       Br       c        c         c
- 2.1  26    Sn    Na       Br       c        c         c
- 2.1  26    K     Pb       Br       c        c         c
- 2.1  26    Li    Li       Br       c        c         c
- 2.1  26    Mo    Mo       Br       c        c         c
- 2.1  26    Fe    Fe       Br       c        c         c
- 2.1  26    W     W        Br       c        c         c
- 2.1  26    Ni    Ni       Br       c        c         c
- 2.1  26    Cr    Cr       Br       c        c         c
- 2.1  26    Cu    Cu       Br       c        c         c
- 2.1  26    Pb    Pb       Br       c        c         c
-
-
-
-#auto_equivalence	cvff_auto
-
-!		         	  Equivalences
-!                 -----------------------------------------                       
-!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
-!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
- 2.0  18    h     h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    d     h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hc    h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hp    h     h     h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hs    h     hs    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hn    hn    hn    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hi    hn    hn    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    h+    hn    hn    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    ho    hn    ho    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    h*    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    hw    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    dw    h*    h*    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    lp    h     lp    h_       h_       h_        h_        h_           h_       h_
- 2.0  18    c     c     c     c_       c_       c_        c_        c_           c_       c_ 
- 2.0  18    co    c     c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c3m   c     c     c3m_     c3m_     c3m_      c_        c_           c_       c_
- 2.0  18    c4m   c     c     c4m_     c4m_     c4m_      c_        c_           c_       c_
- 2.0  18    coh   cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c3h   cg    c     c3m_     c3m_     c3m_      c_        c_           c_       c_
- 2.0  18    c4h   cg    c     c4m_     c4m_     c4m_      c_        c_           c_       c_
- 2.0  18    cg    cg    c     c_       c_       c_        c_        c_           c_       c_   
- 2.0  18    ca    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    cn    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c3    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c2    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    c1    cg    c     c_       c_       c_        c_        c_           c_       c_
- 2.0  18    ci    c'    ci    ci_      c_       cp_       c_        cp_          c_       cp_
- 2.0  21    c*    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    c"    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    c'    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    cp    c'    cp    cp_      c_       cp_       c_        cp_          c_       cp_ 
- 2.0  18    c5    c'    c5    cp_      c_       cp_       c_        cp_          c_       cp_
- 2.0  18    cs    c'    cs    cp_      c_       cp_       c_        cp_          c_       cp_
- 2.0  18    cr    c'    cr    cr_      c_       c'_       c_        c=_3         c_       c'_
- 2.0  18    c+    c'    cr    cr_      c_       c'_       c_        c+_          c_       c'_
- 2.0  18    c-    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
- 2.0  18    c=    c'    c=    c=_3     c_       c=_       c_        c=_3         c_       c=_
- 2.0  19    c=1   c'    c=    c=_1     c_       c=_       c_        c=_1         c_       c=_
- 2.0  19    c=2   c'    c=    c=_2     c_       c=_       c_        c=_2         c_       c=_
- 2.0  18    ct    c'    ct    ct_      c_       ct_       c_        ct_          c_       ct_
- 2.0  18    na    n     n3    na_      n_       na_       n_        na_          n_       na_
- 2.0  18    n3    n     n3    na_      n_       na_       n_        na_          n_       na_
- 2.0  18    n3m   n     n3    n3m_     n3m_     n3m_      n_        na_          n_       na_
- 2.0  18    n4m   n     n3    n4m_     n4m_     n4m_      n_        na_          n_       na_
- 2.0  18    np    n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    npc   n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    nh    n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    nho   n     np    np_      n_       np_       n_        np_          n_       np_
- 2.0  18    nh+   n     nh+   np_      n_       np_       n_        np_          n_       np_
- 2.0  18    ni    n     ni    ni_      n_       np_       n_        np_          n_       np_
- 2.0  18    nn    n     n3    na_      n_       n_        n_        n_           n_       n_
- 2.0  18    nb    n     n3    np_      n_       n_        n_        n_           n_       n_
- 2.0  18    n+    n     n4    n+_      n_       na_       n_        na_          n_       na_
- 2.0  18    n4    n     n4    n+_      n_       na_       n_        na_          n_       na_
- 2.0  18    n     n     n     n_       n_       n_        n_        n_           n_       n_
- 3.0  22    no    n     n     n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n3n   n     n     n3m_     n3m_     n3m_      n_        n3n_         n_       n_
- 2.0  18    n4n   n     n     n4m_     n4m_     n4m_      n_        n_           n_       n_
- 2.0  18    nr    n     n2    n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n2    n     n2    n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n1    n     n1    n_       n_       n_        n_        n_           n_       n_
- 2.0  18    n=    n     n=    n=_3     n_       n_        n_        n=_3         n_       n=_
- 2.0  19    n=1   n     n=    n=_1     n_       n_        n_        n=_1         n_       n=_
- 2.0  19    n=2   n     n=    n=_2     n_       n_        n_        n=_2         n_       n=_
- 2.0  18    nt    n     nt    nt_      n_       nt_       n_        nt_          n_       nt_
- 2.0  18    nz    n     nz    nz_      n_       nz_       n_        nz_          n_       nz_
- 2.0  18    o     o'    o     o_       o_       o_        o_        o_           o_       o_
- 2.0  18    o*    o*    o*    o_       o_       o*_       o_        o_           o_       o_
- 2.0  18    oh    o'    oh    o_       o_       o_        o_        o_           o_       o_
- 2.0  18    oc    o'    o     o_       o_       o_        o_        o_           o_       o_
- 2.0  18    oe    o'    o     o_       o_       o_        o_        o_           o_       o_
- 2.0  18    o3e   o'    o     o3e_     o3e_     o3e_      o_        o_           o_       o_
- 2.0  18    o4e   o'    o     o4e_     o4e_     o4e_      o_        o_           o_       o_
- 2.0  18    op    o'    op    op_      o_       op_       o_        o_           o_       op_
- 2.0  18    o'    o'    o'    o'_      o'_      o_        o_        o_           o_       o_ 
- 2.0  18    of    o'    oh    o_       o_       o_        o_        o_           o_       o_ 
- 2.0  18    o-    o'    o-    o-_      o'_      o_        o_        o_           o_       o_ 
- 2.0  18    s     s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0  18    s'    s'    s'    s'_      s'_      s_        s_        s_           s_       s_ 
- 2.0  18    s-    s'    s-    s-_      s'_      s_        s_        s_           s_       s_ 
- 2.0  18    sc    s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0  18    s3e   s     s     s3e_     s3e_     s3e_      s_        s_           s_       s_
- 2.0  18    s4e   s     s     s4e_     s4e_     s4e_      s_        s_           s_       s_
- 2.0  18    s1    s     s     s_       s_       s_        s_        s_           s_       s_
- 2.0  18    sh    s     sh    s_       s_       s_        s_        s_           s_       s_
- 2.0  18    sp    s'    sp    sp_      s_       sp_       s_        sp_          s_       sp_
- 2.0  18    p     p     p     p_       p_       p_        p_        p_           p_       p_
- 2.0  18    ca+   ca+   ca+   ca+_     ca+_     ca+_      ca+_      ca+_         ca+_     ca+_
- 2.0  18    f     f     f     f_       f_       f_        f_        f_           f_       f_
- 2.0  18    i     i     i     i_       f_       i_        i_        i_           i_       i_
- 2.0  18    cl    cl    cl    cl_      f_       cl_       c_        cl_          cl_      cl_
- 2.0  18    br    br    br    br_      f_       br_       br_       br_          br_      br_
- 2.0  18    si    si    si    si_      si_      si_       si_       si_          si_      si_
- 2.0  18    nu    nu    nu    nu_      nu_      nu_       nu_       nu_          nu_      nu_ 
- 2.0  18    Cl    Cl    Cl    Cl_      Cl_      Cl_       Cl_       Cl_          Cl_      Cl_
- 2.0  18    Br    Br    Br    Br_      Br_      Br_       Br_       Br_          Br_      Br_
- 2.0  18    Na    Na    Na    Na_      Na_      Na_       Na_       Na_          Na_      Na_
- 2.0  18    ar    ar    ar    ar_      ar_      ar_       ar_       ar_          ar_      ar_
- 3.1  23    sz    sz    sz    sz_      sz_      sz_       sz_       sz_          sz_      sz_
- 3.2  24    sy    sy    sy    sy_      sy_      sy_       sy_       sy_          sy_      sy_
- 3.2  34    py    py    py    py_      py_      py_       py_       py_          py_      py_
- 3.2  34    vy    vy    vy    vy_      vy_      vy_       vy_       vy_          vy_      vy_
- 3.2  35    ti4c  ti4c  ti4c  ti4c_    ti4c_    ti4c_     ti4c_     ti4c_        ti4c_    ti4c_
- 3.2  35    ca2c  ca2c  ca2c  ca2c_    ca2c_    ca2c_     ca2c_     ca2c_        ca2c_    ca2c_
- 3.2  36    cly-  cly-  cly-  cly-_    cly-_    cly-_     cly-_     cly-_        cly-_    cly-_
- 3.2  36    so4y  so4y  so4y  so4y_    so4y_    so4y_     so4y_     so4y_        so4y_    so4y_
- 3.2  36    nh4+  nh4+  nh4+  nh4+_    nh4+_    nh4+_     nh4+_     nh4+_        nh4+_    nh4+_
- 3.2  35    sr2c  sr2c  sr2c  sr2c_    sr2c_    sr2c_     sr2c_     sr2c_        sr2c_    sr2c_
- 3.2  34    ayt   ayt   ayt   ayt_     ayt_     ayt_      ayt_      ayt_         ayt_     ayt_
- 3.1  23    oz    oz    oz    oz_      oz_      oz_       oz_       oz_          oz_      oz_
- 3.2  24    oy    oy    oy    oy_      oy_      oy_       oy_       oy_          oy_      oy_
- 3.1  23    az    az    az    az_      az_      az_       az_       az_          az_      az_
- 3.2  24    ay    ay    ay    ay_      ay_      ay_       ay_       ay_          ay_      ay_
- 3.1  23    pz    pz    pz    pz_      pz_      pz_       pz_       pz_          pz_      pz_
- 3.1  23    ga    ga    ga    ga_      ga_      ga_       ga_       ga_          ga_      ga_
- 3.1  23    ge    ge    ge    ge_      ge_      ge_       ge_       ge_          ge_      ge_
- 3.1  23    tioc  tioc  tioc  tioc_    tioc_    tioc_     tioc_     tioc_        tioc_    tioc_
- 3.1  23    titd  titd  titd  titd_    titd_    titd_     titd_     titd_        titd_    titd_
- 3.1  23    li+   li+   li+   li+_     li+_     li+_      li+_      li+_         li+_     li+_
- 3.1  23    na+   na+   na+   na+_     na+_     na+_      na+_      na+_         na+_     na+_
- 3.2  24    nac+  nac+  nac+  nac+_    nac+_    nac+_     nac+_     nac+_        nac+_    nac+_
- 3.1  23    k+    k+    k+    k+_      k+_      k+_       k+_       k+_          k+_      k+_
- 3.1  23    rb+   rb+   rb+   rb+_     rb+_     rb+_      rb+_      rb+_         rb+_     rb+_
- 3.1  23    cs+   cs+   cs+   cs+_     cs+_     cs+_      cs+_      cs+_         cs+_     cs+_
- 3.1  23    mg2+  mg2+  mg2+  mg2+_    mg2+_    mg2+_     mg2+_     mg2+_        mg2+_    mg2+_
- 3.2  24    mg2c  mg2c  mg2c  mg2c_    mg2c_    mg2c_     mg2c_     mg2c_        mg2c_    mg2c_ 
- 3.3  25    mn4c  mn4c  mn4c  mn4c_    mn4c_    mn4c_     mn4c_     mn4c_        mn4c_    mn4c_ 
- 3.3  25    mn3c  mn3c  mn3c  mn3c_    mn3c_    mn3c_     mn3c_     mn3c_        mn3c_    mn3c_ 
- 3.3  25    co2c  co2c  co2c  co2c_    co2c_    co2c_     co2c_     co2c_        co2c_    co2c_ 
- 3.3  25    ni2c  ni2c  ni2c  ni2c_    ni2c_    ni2c_     ni2c_     ni2c_        ni2c_    ni2c_ 
- 3.3  25    lic+  lic+  lic+  lic+_    lic+_    lic+_     lic+_     lic+_        lic+_    lic+_ 
- 3.1  23    ca2+  ca2+  ca2+  ca2+_    ca2+_    ca2+_     ca2+_     ca2+_        ca2+_    ca2+_
- 3.1  23    ba2+  ba2+  ba2+  ba2+_    ba2+_    ba2+_     ba2+_     ba2+_        ba2+_    ba2+_
- 3.1  23    cu2+  cu2+  cu2+  cu2+_    cu2+_    cu2+_     cu2+_     cu2+_        cu2+_    cu2+_
- 3.2  24    fe2c  fe2c  fe2c  fe2c_    fe2c_    fe2c_     fe2c_     fe2c_        fe2c_    fe2c_ 
- 3.1  26    f-    f-    f-    f-_      f-_      f-_       f-_       f-_          f-_      f-_
- 3.1  23    cl-   cl-   cl-   cl-_     cl-_     cl-_      cl-_      cl-_         cl-_     cl-_
- 3.1  23    br-   br-   br-   br-_     br-_     br-_      br-_      br-_         br-_     br-_
- 3.1  23    i-    i-    i-    i-_      i-_      i-_       i-_       i-_          i-_      i-_
- 3.1  23    so4   so4   so4   so4_     so4_     so4_      so4_      so4_         so4_     so4_
- 3.2  24    hocl  hocl  hocl  hocl_    hocl_    hocl_     hocl_     hocl_        hocl_    hocl_
- 3.2  27    pd2+  pd2+  pd2+  pd2+_    pd2+_    pd2+_     pd2+_     pd2+_        pd2+_    pd2+_
- 3.4  30    lioh  lioh  lioh  lioh_    lioh_    lioh_     lioh_     lioh_        lioh_    lioh_
- 3.4  30    naoh  naoh  naoh  naoh_    naoh_    naoh_     naoh_     naoh_        naoh_    naoh_
- 3.4  30    koh   koh   koh   koh_     koh_     koh_      koh_      koh_         koh_     koh_
- 3.4  30    foh   foh   foh   foh_     foh_     foh_      foh_      foh_         foh_     foh_
- 3.4  30    cloh  cloh  cloh  cloh_    cloh_    cloh_     cloh_     cloh_        cloh_    cloh_
- 3.4  33    beoh  beoh  beoh  beoh_    beoh_    beoh_     beoh_     beoh_        beoh_    beoh_
- 2.1  26    al    si    si    al_      si_      si_       si_       si_          si_      si_
- 2.1  27    Pb    Pb    Pb    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Pt    Pt    Pt    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Pd    Pd    Pd    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Au    Au    Au    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Ag    Ag    Ag    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Sn    Sn    Sn    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Li    Li    Li    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Mo    Mo    Mo    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Fe    Fe    Fe    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    W     W     W     c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Ni    Ni    Ni    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Cr    Cr    Cr    c_       c_       c_        c_        c_           c_       c_
- 2.1  27    Cu    Cu    Cu    c_       c_       c_        c_        c_           c_       c_
-
-
-
-
-#hbond_definition	cvff 
-
- 1.0   1   distance      2.5000
- 1.0   1   angle        90.0000
- 1.0   1   donors        hn  h*  
- 1.0   1   acceptors     o'  o   o*  
-
-#morse_bond	cvff 
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2
-
-!Ver  Ref     I     J          R0         D           ALPHA
-!---- ---    ----  ----     -------    --------      -------
- 3.0  22     no    o-        1.2178    140.2486      2.0000
- 3.0  22     no    cp        1.4720     87.8132      2.0000
- 3.0  22     c'    cp        1.4720     87.8132      2.0000
- 1.0   1     c     o         1.4250     68.3000      2.0000
- 1.0   1     c     h         1.1050    108.6000      1.7710
- 1.0   1     c     c         1.5260     88.0000      1.9150
- 1.0   1     c     c'        1.5200     76.0000      1.9300
- 1.0   1     c'    o'        1.2300    145.0000      2.0600
- 1.0   1     n     hn        1.0260     93.0000      2.2800
- 1.0   1     n     lp        1.0260     93.0000      2.2800
- 1.0   1     n     c'        1.3200     97.0000      2.0000
- 1.0   1     n     cr        1.3200     97.0000      2.0000
- 1.0   1     c     n         1.4600     72.0000      2.2900
- 1.0   1     n1    cr        1.3200     97.0000      2.0000
- 1.0   1     n1    hn        1.0260     93.0000      2.2800
- 1.0   1     n1    lp        1.0260     93.0000      2.2800
- 1.0   1     c     n1        1.4600     72.0000      2.2900
- 1.0   1     oh    ho        0.9600    104.0000      2.2800
- 1.0   1     oh    lp        0.9600    104.0000      2.2800
- 1.0   1     oh    c         1.4200     96.0000      2.0000
- 1.0   1     o     ho        0.9600     95.0000      2.2800
- 1.0   1     o     lp        0.9600     95.0000      2.2800
- 1.0   1     c'    h         1.1050    108.6000      1.7710
- 1.0   1     c'    o         1.3700    100.0000      2.0000
- 1.0   1     c'    oh        1.3700    100.0000      2.0000
- 1.0   1     c'    o-        1.2500    135.0000      2.0000
- 1.0   1     cp    h         1.0800    116.0000      1.7700
- 1.0   1     cp    cp        1.3400    120.0000      2.0000
- 1.0   1     cp    c         1.5100     76.0000      1.9300
- 1.0   1     cp    oh        1.3700     96.0000      2.0000
- 1.0   1     sh    hs        1.3300     87.5000      1.7700
- 1.0   1     sh    lp        1.3300     87.5000      1.7700
- 1.0   1     c     sh        1.8200     57.0000      2.0000
- 1.0   1     c     s         1.8000     57.0000      2.0000
- 1.0   1     c     s1        1.8000     57.0000      2.0000
- 1.0   1     s     s         2.0000     45.0000      2.0000
- 1.0   1     s1    s1        2.0000     45.0000      2.0000
- 1.0   1     n2    hn        1.0260     88.0000      2.2800
- 1.0   1     n2    lp        1.0260     88.0000      2.2800
- 1.0   1     c     n2        1.4700     68.0000      2.2900
- 1.0   1     n2    c'        1.3200     97.0000      2.0000
- 1.0   1     n2    cr        1.3200     97.0000      2.0000
- 1.0   1     n2    cp        1.3200     97.0000      2.0000
- 1.0   1     n3    hn        1.0260     88.0000      2.2800
- 1.0   1     n3    lp        1.0260     88.0000      2.2800
- 1.0   1     c     n3        1.4700     68.0000      2.2900
- 1.0   1     n4    hn        1.0260     88.0000      2.2800
- 1.0   1     n4    lp        1.0260     88.0000      2.2800
- 1.0   1     c     n4        1.4700     68.0000      2.2900
- 1.0   1     cp    np        1.2600    140.0000      2.0000
- 1.0   1     np    hn        1.0260     93.0000      2.2800
- 1.0   1     np    lp        1.0260     93.0000      2.2800
- 1.0   1     cp    c5        1.3400     70.0000      2.0000
- 1.0   1     c5    h         1.0800    116.0000      1.7700
- 1.0   1     c5    c5        1.3900     70.0000      2.0000
- 1.0   1     c5    c         1.5100     76.0000      1.9300
- 1.0   1     c5    np        1.3800     80.0000      2.0000
- 1.2   3     c5    o         1.3700    105.0000      2.0000
- 1.3   8     c5    op        1.3700    105.0000      2.0000
- 1.2   3     c5    s         1.7300     57.0000      2.0000
- 1.3   6     cs    h         1.0800    121.0000      1.7700
- 1.3   6     cs    c5        1.3630    100.0000      2.0000
- 1.3   6     sp    cs        1.7106     80.0000      2.0000
- 1.0   1     ci    h         1.0800    116.0000      1.7700
- 1.0   1     ci    ci        1.3900     70.0000      2.0000
- 1.0   1     ci    c         1.5100     76.0000      1.9300
- 1.0   1     ci    ni        1.3800     80.0000      2.0000
- 1.0   1     ni    hn        1.0260     93.0000      2.2800
- 1.0   1     ni    lp        1.0260     93.0000      2.2800
- 1.0   1     cp    n         1.4200     70.0000      2.0000
- 1.0   1     o*    h*        0.9600    104.0000      2.2800
- 3.4  33     o*    beoh      1.5000      5.7319      1.0000
- 1.0   1     o*    lp        0.9600    104.0000      2.2800
- 1.0   1     p     oh        1.5700     75.0000      2.0000
- 1.0   1     p     o'        1.5300    140.0000      2.0000
- 1.0   1     p     o         1.6100     61.3000      2.0000
- 1.0   1     p     o-        1.5300    120.0000      2.0000
- 1.0   1     p     h         1.5000     56.0000      2.0000
- 1.0   1     p     lp        1.5000     56.0000      2.0000
- 1.0   1     np    c         1.4750     84.2000      2.0000
- 1.0   1     n=    c         1.4750     84.2000      2.0000
- 2.0  19     n=1   c         1.4750     84.2000      2.0000
- 2.0  19     n=2   c         1.4750     84.2000      2.0000
- 1.0   1     c=    n=        1.2600    140.0000      2.0000
- 2.0  19     c=    n=1       1.2600    140.0000      2.0000
- 2.0  19     c=1   n=        1.2600    140.0000      2.0000
- 1.0   1     cr    n=        1.2600    140.0000      2.0000
- 2.0  19     cr    n=1       1.2600    140.0000      2.0000
- 2.0  19     cr    n=2       1.2600    140.0000      2.0000
- 1.0   1     c=    c'        1.5000     80.7000      2.0000
- 2.0  19     c=1   c'        1.5000     80.7000      2.0000
- 2.0  19     c=2   c'        1.5000     80.7000      2.0000
- 1.0   1     c=    c         1.5000     80.7000      2.0000
- 2.0  19     c=1   c         1.5000     80.7000      2.0000
- 2.0  19     c=2   c         1.5000     80.7000      2.0000
- 1.0   1     c=    c=        1.3300    163.8000      2.0000
- 2.0  19     c=    c=1       1.3300    163.8000      2.0000
- 1.0   1     c=    h         1.0900     90.4000      2.0000
- 2.0  19     c=1   h         1.0900     90.4000      2.0000
- 2.0  19     c=2   h         1.0900     90.4000      2.0000
- 1.0   1     f     c         1.3630    124.0000      2.0000
- 1.0   1     f     lp        1.3630    124.0000      2.0000
- 1.0   1     cl    c         1.7610     78.5000      2.0000
- 1.0   1     cl    lp        1.7610     78.5000      2.0000
- 1.0   1     br    c         1.9200     55.9000      2.0000
- 1.0   1     br    lp        1.9200     55.9000      2.0000
- 1.0   1     f     cp        1.3630    124.0000      2.0000
- 1.0   1     cl    cp        1.7610     78.5000      2.0000
- 1.0   1     br    cp        1.9200     55.9000      2.0000
- 1.0   1     si    c         1.8090     59.5000      2.0000
- 1.0   1     si    h         1.3820     55.6000      2.0000
- 1.0   1     si    o         1.6650     98.2000      2.0000
- 1.3   4     h     h         0.74611   104.207       1.9561
- 1.3   4     d     d         0.74164   106.010       1.9382
- 1.3   4     f     f         1.417      37.5         2.6284
- 1.3   4     cl    cl        1.988      58.066       2.0183
- 1.3   4     br    br        2.290      46.336       1.9469
- 1.3   4     i     i         2.662      36.46        1.8383
- 1.3   4     o     o         1.208     118.86        2.6484
- 1.3   4     nz    nz        1.09758   226.8         2.6829
- 1.3   5     nt    nt        1.09758   226.8         2.6829
- 1.3   7     c'    s'        1.6110    169.3000      1.7361
-
-#quadratic_bond	cvff 
-
-> E = K2 * (R - R0)^2
-
-!Ver  Ref     I     J          R0         K2    
-!---- ---    ----  ----     -------    -------- 
- 3.1  23     mg2+  cl-       1.6200    000.0000
- 3.1  23     sz    oz        1.6200    000.0000
- 3.2  24     sy    oy        1.6200    000.0000
- 3.2  34     py    oy        1.6200    000.0000
- 3.2  34     vy    oy        1.6200    000.0000
- 3.2  35     ti4c  oy        1.6200    000.0000
- 3.2  35     ca2c  oy        1.6200    000.0000
- 3.2  36     cly-  oy        1.6200    000.0000
- 3.2  36     nh4+  oy        1.6200    000.0000
- 3.2  36     so4y  oy        1.6200    000.0000
- 3.2  35     sr2c  oy        1.6200    000.0000
- 3.2  34     ayt   oy        1.6200    000.0000
- 3.1  23     az    oz        1.6200    000.0000
- 3.2  24     ay    oy        1.6200    000.0000
- 3.1  23     pz    oz        1.6200    000.0000
- 3.1  23     ga    oz        1.6200    000.0000
- 3.1  23     ge    oz        1.6200    000.0000
- 3.1  23     tioc  oz        1.6200    000.0000
- 3.1  23     titd  oz        1.6200    000.0000
- 3.1  23     li+   oz        1.6200    000.0000
- 3.1  23     na+   oz        1.6200    000.0000
- 3.2  24     nac+  oy        1.6200    000.0000
- 3.1  23     k+    oz        1.6200    000.0000
- 3.1  23     rb+   oz        1.6200    000.0000
- 3.1  23     cs+   oz        1.6200    000.0000
- 3.1  23     mg2+  oz        1.6200    000.0000
- 3.2  24     mg2c  oy        1.6200    000.0000
- 3.3  25     mn4c  oy        1.6200    000.0000
- 3.3  25     mn3c  oy        1.6200    000.0000
- 3.3  25     co2c  oy        1.6200    000.0000
- 3.3  25     ni2c  oy        1.6200    000.0000
- 3.3  25     lic+  oy        1.6200    000.0000
- 3.1  23     ca2+  oz        1.6200    000.0000
- 3.1  23     ba2+  oz        1.6200    000.0000
- 3.1  23     cu2+  oz        1.6200    000.0000
- 3.2  24     fe2c  oy        1.6200    000.0000
- 3.1  26     f-    oz        1.6200    000.0000
- 3.1  23     cl-   oz        1.6200    000.0000
- 3.1  23     br-   oz        1.6200    000.0000
- 3.1  23     i-    oz        1.6200    000.0000
- 3.1  23     so4   oz        1.6200    000.0000
- 3.2  24     hocl  oy        1.6200    000.0000
- 3.2  27     pd2+  oy        1.6200    000.0000
- 3.4  30     lioh  o*        1.6200    000.0000
- 3.4  30     naoh  o*        1.6200    000.0000
- 3.4  30     koh   o*        1.6200    000.0000
- 3.4  30     foh   o*        1.6200    000.0000
- 3.4  30     cloh  o*        1.6200    000.0000
- 3.4  33     beoh  o*        1.6200    000.0000
- 3.0  22     no    o-        1.2178    560.9942
- 3.0  22     no    cp        1.4720    351.2527
- 3.0  22     c'    cp        1.4720    351.2527
- 1.0   1     c     o         1.4250    273.2000
- 1.0   1     c     h         1.1050    340.6175
- 1.0   1     c     c         1.5260    322.7158
- 1.0   1     c     c'        1.5200    283.0924
- 1.0   1     c'    o'        1.2300    615.3220
- 1.0   1     n     hn        1.0260    483.4512
- 1.0   1     n     lp        1.0260    483.4512
- 1.0   1     n     c'        1.3200    388.0000
- 1.0   1     n     cr        1.3200    388.0000
- 1.0   1     c     n         1.4600    377.5752
- 1.0   1     n1    cr        1.3200    388.0000
- 1.0   1     n1    hn        1.0260    483.4512
- 1.0   1     n1    lp        1.0260    483.4512
- 1.0   1     c     n1        1.4600    377.5752
- 1.0   1     oz    ho        0.9600    540.6336
- 1.0   1     oh    ho        0.9600    540.6336
- 1.0   1     oh    lp        0.9600    540.6336
- 1.0   1     oh    c         1.4200    384.0000
- 1.0   1     o     ho        0.9600    493.8480
- 1.0   1     o     lp        0.9600    493.8480
- 1.0   1     c'    h         1.1050    340.6175
- 1.0   1     c'    o         1.3700    400.0000
- 1.0   1     c'    oh        1.3700    400.0000
- 1.0   1     c'    o-        1.2500    540.0000
- 1.0   1     cp    h         1.0800    363.4164
- 1.0   1     cp    cp        1.3400    480.0000
- 1.0   1     cp    c         1.5100    283.0924
- 1.0   1     cp    oh        1.3700    384.0000
- 1.0   1     sh    hs        1.3300    274.1288
- 1.0   1     sh    lp        1.3300    274.1288
- 1.0   1     c     sh        1.8200    228.0000
- 1.0   1     c     s         1.8000    228.0000
- 1.0   1     c     s1        1.8000    228.0000
- 1.0   1     s     s         2.0000    180.0000
- 1.0   1     s1    s1        2.0000    180.0000
- 1.0   1     n2    hn        1.0260    457.4592
- 1.0   1     n2    lp        1.0260    457.4592
- 1.0   1     c     n2        1.4700    356.5988
- 1.0   1     n2    c'        1.3200    388.0000
- 1.0   1     n2    cr        1.3200    388.0000
- 1.0   1     n2    cp        1.3200    388.0000
- 1.0   1     n3    hn        1.0260    457.4592
- 1.0   1     n3    lp        1.0260    457.4592
- 1.0   1     c     n3        1.4700    356.5988
- 1.0   1     n4    hn        1.0260    457.4592
- 1.0   1     n4    lp        1.0260    457.4592
- 1.0   1     c     n4        1.4700    356.5988
- 1.0   1     cp    np        1.2600    560.0000
- 1.0   1     np    hn        1.0260    483.4512
- 1.0   1     np    lp        1.0260    483.4512
- 1.0   1     cp    c5        1.3400    280.0000
- 1.0   1     c5    h         1.0800    363.4164
- 1.0   1     c5    c5        1.3900    280.0000
- 1.0   1     c5    c         1.5100    283.0924
- 1.0   1     c5    np        1.3800    320.0000
- 1.2   3     c5    o         1.3700    420.0000
- 1.3   8     c5    op        1.3700    420.0000
- 1.2   3     c5    s         1.7300    228.0000
- 1.3   6     cs    h         1.0800    379.0809
- 1.3   6     cs    c5        1.3630    400.0000
- 1.3   6     sp    cs        1.7106    320.0000
- 1.0   1     ci    h         1.0800    363.4164
- 1.0   1     ci    ci        1.3900    280.0000
- 1.0   1     ci    c         1.5100    283.0924
- 1.0   1     ci    ni        1.3800    320.0000
- 1.0   1     ni    hn        1.0260    483.4512
- 1.0   1     ni    lp        1.0260    483.4512
- 1.0   1     cp    n         1.4200    280.0000
- 1.0   1     o*    h*        0.9600    540.6336
- 1.0   1     o*    lp        0.9600    540.6336
- 1.0   1     p     oh        1.5700    300.0000
- 1.0   1     p     o'        1.5300    560.0000
- 1.0   1     p     o         1.6100    245.2000
- 1.0   1     p     o-        1.5300    480.0000
- 1.0   1     p     h         1.5000    224.0000
- 1.0   1     p     lp        1.5000    224.0000
- 1.0   1     np    c         1.4750    336.8000
- 1.0   1     n=    c         1.4750    336.8000
- 2.0  19     n=1   c         1.4750    336.8000
- 2.0  19     n=2   c         1.4750    336.8000
- 1.0   1     c=    n=        1.2600    560.0000
- 2.0  19     c=    n=1       1.2600    560.0000
- 2.0  19     c=1   n=        1.2600    560.0000
- 1.0   1     cr    n=        1.2600    560.0000
- 2.0  19     cr    n=1       1.2600    560.0000
- 2.0  19     cr    n=2       1.2600    560.0000
- 1.0   1     c=    c'        1.5000    322.8000
- 2.0  19     c=1   c'        1.5000    322.8000
- 2.0  19     c=2   c'        1.5000    322.8000
- 1.0   1     c=    c         1.5000    322.8000
- 2.0  19     c=1   c         1.5000    322.8000
- 2.0  19     c=2   c         1.5000    322.8000
- 1.0   1     c=    c=        1.3300    655.2000
- 2.0  19     c=1   c=        1.3300    655.2000
- 1.0   1     c=    h         1.0900    361.6000
- 2.0  19     c=1   h         1.0900    361.6000
- 2.0  19     c=2   h         1.0900    361.6000
- 1.0   1     f     c         1.3630    496.0000
- 1.0   1     f     lp        1.3630    496.0000
- 1.0   1     cl    c         1.7610    314.0000
- 1.0   1     cl    lp        1.7610    314.0000
- 1.0   1     br    c         1.9200    223.6000
- 1.0   1     br    lp        1.9200    223.6000
- 1.0   1     f     cp        1.3630    496.0000
- 1.0   1     cl    cp        1.7610    314.0000
- 1.0   1     br    cp        1.9200    223.6000
- 1.0   1     si    c         1.8090    238.0000
- 1.0   1     si    h         1.3820    222.4000
- 1.0   1     si    o         1.6650    392.8000
- 1.3   4     h     h         0.74611   398.75
- 1.3   4     d     d         0.74164   398.24
- 1.3   4     f     f         1.417     259.07
- 1.3   4     cl    cl        1.988     236.55
- 1.3   4     br    br        2.290     175.64
- 1.3   4     i     i         2.662     123.21
- 1.3   4     o     o         1.208     833.72
- 1.3   4     nz    nz        1.09758  1632.51
- 1.3   5     nt    nt        1.09758  1632.51
- 1.3   7     c'    s'        1.6110    510.2775
- 
-#quadratic_angle	cvff 
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver  Ref     I     J     K       Theta0         K2        
-!---- ---    ----  ----  ----    --------     -------
- 3.1  23     mg2+  cl-   mg2+    144.0000     00.0000
- 3.1  23     mg2+  oz    sz      144.0000     00.0000
- 3.1  23     cl-   mg2+  cl-     144.0000     00.0000
- 3.1  23     oz    mg2+  cl-     144.0000     00.0000
- 3.2  24     sy    oy    sy      144.0000     00.0000
- 3.2  34     py    oy    py      144.0000     00.0000
- 3.2  34     vy    oy    vy      144.0000     00.0000
- 3.2  35     ti4c  oy    ti4c    144.0000     00.0000
- 3.2  35     ca2c  oy    ca2c    144.0000     00.0000
- 3.2  36     nh4+  oy    nh4+    144.0000     00.0000
- 3.2  36     so4y  oy    so4y    144.0000     00.0000
- 3.2  36     cly-  oy    cly-    144.0000     00.0000
- 3.2  35     sr2c  oy    sr2c    144.0000     00.0000
- 3.2  34     ayt   oy    ayt     144.0000     00.0000
- 3.2  24     ay    oy    ay      144.0000     00.0000
- 3.1  23     sz    oz    sz      144.0000     00.0000
- 3.1  23     az    oz    az      144.0000     00.0000
- 3.1  23     pz    oz    pz      144.0000     00.0000
- 3.1  23     ga    oz    ga      144.0000     00.0000
- 3.1  23     ge    oz    ge      144.0000     00.0000
- 3.1  23     tioc  oz    tioc    144.0000     00.0000
- 3.1  23     titd  oz    titd    144.0000     00.0000
- 3.1  23     li+   oz    li+     144.0000     00.0000
- 3.1  23     na+   oz    na+     144.0000     00.0000
- 3.2  24     nac+  oy    nac+    144.0000     00.0000
- 3.1  23     k+    oz    k+      144.0000     00.0000
- 3.1  23     rb+   oz    rb+     144.0000     00.0000
- 3.1  23     cs+   oz    cs+     144.0000     00.0000
- 3.1  23     mg2+  oz    mg2+    144.0000     00.0000
- 3.3  24     mg2c  oy    mg2c    144.0000     00.0000
- 3.2  25     mn4c  oy    mn4c    144.0000     00.0000
- 3.3  25     mn3c  oy    mn3c    144.0000     00.0000
- 3.3  25     co2c  oy    co2c    144.0000     00.0000
- 3.3  25     ni2c  oy    ni2c    144.0000     00.0000
- 3.3  25     lic+  oy    lic+    144.0000     00.0000
- 3.1  23     ca2+  oz    ca2+    144.0000     00.0000
- 3.1  23     ba2+  oz    ba2+    144.0000     00.0000
- 3.1  23     cu2+  oz    cu2+    144.0000     00.0000
- 3.2  24     fe2c  oy    fe2c    144.0000     00.0000
- 3.1  26     f-    oz    f-      144.0000     00.0000
- 3.1  23     cl-   oz    cl-     144.0000     00.0000
- 3.1  23     br-   oz    br-     144.0000     00.0000
- 3.1  23     i-    oz    i-      144.0000     00.0000
- 3.1  23     so4   oz    so4     144.0000     00.0000
- 3.2  24     hocl  oy    hocl    144.0000     00.0000
- 3.2  27     pd2+  oy    pd2+    144.0000     00.0000
- 3.4  30     lioh  o*    lioh    144.0000     00.0000
- 3.4  30     naoh  o*    naoh    144.0000     00.0000
- 3.4  30     koh   o*    koh     144.0000     00.0000
- 3.4  30     foh   o*    foh     144.0000     00.0000
- 3.4  30     cloh  o*    cloh    144.0000     00.0000
- 3.4  33     beoh  o*    beoh    144.0000     00.0000
- 3.4  33     beoh  o*    h*      144.0000     00.0000
- 3.0  22     cp    cp    c'      120.0000     34.6799
- 3.0  22     cp    c'    o       120.0000     54.4949
- 3.0  22     cp    c'    o'      120.0000     54.4949
- 3.0  22     cp    cp    no      120.0000     34.6799
- 3.0  22     cp    no    o-      120.0000     54.4949
- 3.0  22     o-    no    o-      120.0000    113.5731
- 1.0   1     c     o     c'      109.5000     60.0000
- 1.0   1     h     c     h       106.4000     39.5000
- 1.0   1     h     c     c       110.0000     44.4000
- 1.0   1     c     c     c       110.5000     46.6000
- 1.0   1     c     c'    o'      120.0000     68.0000
- 1.0   1     h     c     c'      109.5000     45.0000
- 1.0   1     c     c     c'      110.5000     46.6000
- 1.0   1     c'    n     hn      115.0000     37.5000
- 1.0   1     c'    n     c       118.0000    111.0000
- 1.0   1     hn    n     c       122.0000     35.0000
- 1.0   1     n     c     c       109.5000     50.0000
- 1.0   1     n     c     h       109.5000     51.5000
- 1.0   1     n     c     c'      109.5000     50.0000
- 1.0   1     c     c'    n       114.1000     53.5000
- 1.0   1     o'    c'    n       120.0000     68.0000
- 1.0   1     c     o     ho      106.0000     58.5000
- 1.0   1     o     c     h       109.5000     57.0000
- 1.0   1     c     c     o       109.5000     70.0000
- 1.0   1     o     c     o       109.5000     70.0000
- 1.0   1     hn    n     hn      125.0000     33.0000
- 1.0   1     o'    c'    o       123.0000    145.0000
- 1.0   1     c     c'    o       110.0000    122.8000
- 1.0   1     c'    o     ho      112.0000     50.0000
- 1.0   1     h     c'    o       110.0000     55.0000
- 1.0   1     h     c'    o'      120.0000     55.0000
- 1.0   1     o-    c'    o-      123.0000    145.0000
- 1.0   1     c     c'    o-      120.0000     68.0000
- 1.0   1     h     c'    o-      120.0000     55.0000
- 1.0   1     c     n     c       120.0000     37.0000
- 1.0   1     h     c'    n       120.0000     45.0000
- 1.0   1     cp    cp    h       120.0000     37.0000
- 1.0   1     cp    cp    cp      120.0000     90.0000
- 1.0   1     h     c     cp      110.0000     44.4000
- 1.0   1     c     cp    cp      120.0000     44.2000
- 1.0   1     c     c     cp      110.5000     46.6000
- 1.0   1     cp    o     ho      109.0000     50.0000
- 1.0   1     o     cp    cp      120.0000     60.0000
- 1.0   1     c     sh    hs       96.0000     48.0000
- 1.0   1     h     c     sh      109.0000     45.0000
- 1.0   1     h     c     s       109.0000     45.0000
- 1.0   1     c     c     sh      109.0000     62.0000
- 1.0   1     c     c     s       109.0000     62.0000
- 1.0   1     c     s     c        99.0000     58.0000
- 1.0   1     c     s     s       109.5000     75.0000
- 1.0   1     h     c     n3      109.5000     57.3000
- 1.0   1     hn    n3    hn      105.5000     36.0000
- 1.0   1     c     n3    c       112.0000     86.3000
- 1.0   1     c     n3    hn      110.0000     41.6000
- 1.0   1     c     c     n3      109.5000     50.0000
- 1.0   1     np    cp    np      134.0000    102.0000
- 1.0   1     cp    cp    np      120.0000     90.0000
- 1.0   1     h     cp    np      120.0000     50.0000
- 1.0   1     cp    np    cp      114.0000     75.1000
- 1.0   1     cp    np    hn      120.0000     27.5000
- 1.0   1     h     cp    c5      120.0000     37.0000
- 1.0   1     cp    cp    c5      120.0000     90.0000
- 1.0   1     cp    c5    c5      120.0000     90.0000
- 1.0   1     c5    c5    h       120.0000     37.0000
- 1.0   1     c5    c5    c5      120.0000     90.0000
- 1.0   1     h     c     c5      110.0000     44.4000
- 1.0   1     c     c5    c5      120.0000     44.2000
- 1.0   1     c     c     c5      110.5000     46.6000
- 1.0   1     np    c5    np      134.0000    102.0000
- 1.0   1     c5    c5    np      120.0000     90.0000
- 1.0   1     cp    c5    np      120.0000     90.0000
- 1.0   1     h     c5    np      120.0000     40.0000
- 1.0   1     c5    np    c5      114.0000     75.1000
- 1.0   1     c5    np    hn      120.0000     27.5000
- 1.0   1     c     c5    np      120.0000     50.0000
- 1.0   1     n     c'    n       120.0000    102.0000
- 1.0   1     cp    o     c       109.5000     50.0000
- 1.0   1     np    cp    n       120.0000    102.0000
- 1.0   1     cp    cp    n       120.0000    102.0000
- 1.0   1     hn    n     cp      115.0000     37.5000
- 1.0   1     n3    c     c'      109.5000     50.0000
- 1.0   1     cp    c     cp      110.5000     46.6000
- 1.0   1     c     o     c       109.5000     60.0000
- 1.0   1     h*    o*    h*      104.5000     50.0000
- 1.0   1     p     o     c       120.0000     72.0000
- 1.0   1     p     o     p       120.0000     72.0000
- 1.0   1     o     p     o       109.5000    110.0000
- 1.0   1     o'    p     o       109.5000    110.0000
- 1.0   1     o'    p     o'      109.5000    110.0000
- 1.0   1     o-    p     o-      109.5000    110.0000
- 1.0   1     o     p     o-      109.5000    110.0000
- 1.0   1     h     p     o-      109.5000     80.0000
- 1.0   1     c5    np    c       128.8000     70.0000
- 1.0   1     np    c     o       109.5000     80.0000
- 1.0   1     np    c     h       109.5000     80.0000
- 1.0   1     np    c     c       109.5000     80.0000
- 1.0   1     c=    c'    n       114.1000     53.5000
- 2.0  19     c=1   c'    n       114.1000     53.5000
- 2.0  19     c=2   c'    n       114.1000     53.5000
- 1.0   1     c'    c=    c=      122.3000     36.2000
- 2.0  19     c'    c=1   c=      122.3000     36.2000
- 2.0  19     c'    c=2   c=      122.3000     36.2000
- 2.0  19     c'    c=    c=1     122.3000     36.2000
- 2.0  19     c'    c=1   c=1     122.3000     36.2000
- 2.0  19     c'    c=2   c=1     122.3000     36.2000
- 2.0  19     c'    c=    c=2     122.3000     36.2000
- 2.0  19     c'    c=1   c=2     122.3000     36.2000
- 2.0  19     c'    c=2   c=2     122.3000     36.2000
- 1.0   1     c     c=    c=      122.3000     36.2000
- 2.0  19     c     c=1   c=      122.3000     36.2000
- 2.0  19     c     c=2   c=      122.3000     36.2000
- 2.0  19     c     c=    c=1     122.3000     36.2000
- 2.0  19     c     c=1   c=1     122.3000     36.2000
- 2.0  19     c     c=2   c=1     122.3000     36.2000
- 2.0  19     c     c=    c=2     122.3000     36.2000
- 2.0  19     c     c=1   c=2     122.3000     36.2000
- 2.0  19     c     c=2   c=2     122.3000     36.2000
- 1.0   1     c     c=    h       120.0000     37.5000
- 2.0  19     c     c=1   h       120.0000     37.5000
- 2.0  19     c     c=2   h       120.0000     37.5000
- 1.0   1     c=    c     c=      110.5000     46.6000
- 2.0  19     c=1   c     c=      110.5000     46.6000
- 2.0  19     c=2   c     c=      110.5000     46.6000
- 2.0  19     c=1   c     c=1     110.5000     46.6000
- 2.0  19     c=1   c     c=2     110.5000     46.6000
- 2.0  19     c=2   c     c=2     110.5000     46.6000
- 1.0   1     c'    c     c=      110.5000     46.6000
- 2.0  19     c'    c     c=1     110.5000     46.6000
- 2.0  19     c'    c     c=2     110.5000     46.6000
- 1.0   1     h     c     c=      110.0000     44.4000
- 2.0  19     h     c     c=1     110.0000     44.4000
- 2.0  19     h     c     c=2     110.0000     44.4000
- 1.0   1     c=    c=    h       121.2000     33.8000
- 2.0  19     c=1   c=    h       121.2000     33.8000
- 2.0  19     c=2   c=    h       121.2000     33.8000
- 2.0  19     c=    c=1   h       121.2000     33.8000
- 2.0  19     c=1   c=1   h       121.2000     33.8000
- 2.0  19     c=2   c=1   h       121.2000     33.8000
- 2.0  19     c=    c=2   h       121.2000     33.8000
- 2.0  19     c=1   c=2   h       121.2000     33.8000
- 2.0  19     c=2   c=2   h       121.2000     33.8000
- 1.0   1     c=    c=    np      120.0000     90.0000
- 2.0  19     c=1   c=    np      120.0000     90.0000
- 2.0  19     c=2   c=    np      120.0000     90.0000
- 2.0  19     c=    c=1   np      120.0000     90.0000
- 2.0  19     c=1   c=1   np      120.0000     90.0000
- 2.0  19     c=2   c=1   np      120.0000     90.0000
- 2.0  19     c=    c=2   np      120.0000     90.0000
- 2.0  19     c=1   c=2   np      120.0000     90.0000
- 2.0  19     c=2   c=2   np      120.0000     90.0000
- 1.0   1     c=    np    c=      114.0000     75.1000
- 2.0  19     c=1   np    c=      114.0000     75.1000
- 2.0  19     c=2   np    c=      114.0000     75.1000
- 2.0  19     c=1   np    c=1     114.0000     75.1000
- 2.0  19     c=1   np    c=2     114.0000     75.1000
- 2.0  19     c=2   np    c=2     114.0000     75.1000
- 1.0   1     o'    c'    c=      120.0000     50.0000
- 2.0  19     o'    c'    c=1     120.0000     50.0000
- 2.0  19     o'    c'    c=2     120.0000     50.0000
- 1.0   1     c     c=    c'      120.0000     50.0000
- 2.0  19     c     c=1   c'      120.0000     50.0000
- 2.0  19     c     c=2   c'      120.0000     50.0000
- 1.0   1     h     c=    np      120.0000     40.0000
- 2.0  19     h     c=1   np      120.0000     40.0000
- 2.0  19     h     c=2   np      120.0000     40.0000
- 1.0   1     c     np    c=      120.0000     50.0000
- 2.0  19     c     np    c=1     120.0000     50.0000
- 2.0  19     c     np    c=2     120.0000     50.0000
- 1.0   1     cp    np    c5      114.0000     75.1000
- 1.0   1     c5    cp    np      120.0000     90.0000
- 1.0   1     c5    cp    n       120.0000    102.0000
- 1.0   1     f     c     c       107.8000     99.0000
- 1.0   1     f     c     h       107.1000     62.0000
- 1.0   1     cl    c     c       107.8000     85.0000
- 1.0   1     cl    c     h       107.1000     67.0000
- 1.0   1     br    c     c       107.8000     96.0000
- 1.0   1     br    c     h       107.1000     56.0000
- 1.0   1     f     cp    cp      120.0000     99.0000
- 1.0   1     cl    cp    cp      120.0000     85.0000
- 1.0   1     br    cp    cp      120.0000     96.0000
- 1.0   1     si    c     h       112.3000     34.6000
- 1.0   1     c     si    c       113.5000     44.4000
- 1.0   1     c     si    h       109.1000     32.7000
- 1.0   1     h     si    h       112.0000     31.8000
- 1.0   1     si    c     si      122.5000     42.2000
- 1.0   1     c     si    o       117.3000     44.1000
- 1.0   1     o     si    h       113.4000     33.3000
- 1.0   1     si    o     si      149.8000     31.1000
- 1.0   1     o     si    o       113.1000     42.3000
- 1.0   1     si    o     c       124.1000     56.4000
- 1.3   5     nt    nt    cp      180.0        50.0
- 1.3   5     nt    nt    c       180.0        50.0
- 1.3   6     cs    c5    c5      112.7000     70.0000
- 1.3   6     cs    c5    h       124.0000     30.0000
- 1.3   6     c5    cs    h       124.0000     30.0000
- 1.3   6     cs    sp    cs       92.5670    126.5060
- 1.3   6     sp    cs    c5      111.0390     88.7595
- 1.3   6     sp    cs    h       119.9000     30.2723
- 1.3   7     s'    c'    h       121.6300     40.9360
- 1.3   7     h     c'    h       117.0200     26.3900
- 1.3   7     c     c'    c       120.0000     40.0000
- 1.3   7     s'    c'    c       120.0000     40.0000
- 1.3   8     c5    op    c5      120.0000     75.0000
- 3.2  24     oy    sy    oy      109.4700     00.0000
- 3.2  34     oy    py    oy      109.4700     00.0000
- 3.2  34     oy    vy    oy      109.4700     00.0000
- 3.2  35     oy    ti4c  oy      109.4700     00.0000
- 3.2  35     oy    ca2c  oy      109.4700     00.0000
- 3.2  36     oy    nh4+  oy      109.4700     00.0000
- 3.2  36     oy    so4y  oy      109.4700     00.0000
- 3.2  36     oy    cly-  oy      109.4700     00.0000
- 3.2  35     oy    sr2c  oy      109.4700     00.0000
- 3.2  34     oy    ayt   oy      109.4700     00.0000
- 3.2  24     oy    ay    oy      109.4700     00.0000
- 3.1  23     oz    sz    oz      109.4700     00.0000
- 3.1  23     oz    az    oz      109.4700     00.0000
- 3.1  23     oz    pz    oz      109.4700     00.0000
- 3.1  23     oz    ga    oz      109.4700     00.0000
- 3.1  23     oz    ge    oz      109.4700     00.0000
- 3.1  23     oz    tioc  oz      109.4700     00.0000
- 3.1  23     oz    titd  oz      109.4700     00.0000
- 3.1  23     oz    li+   oz      109.4700     00.0000
- 3.2  24     oy    nac+  oy      109.4700     00.0000
- 3.1  23     oz    na+   oz      109.4700     00.0000
- 3.1  23     oz    k+    oz      109.4700     00.0000
- 3.1  23     oz    rb+   oz      109.4700     00.0000
- 3.1  23     oz    cs+   oz      109.4700     00.0000
- 3.2  24     oy    mg2c  oy      109.4700     00.0000
- 3.3  25     oy    mn4c  oy      109.4700     00.0000
- 3.3  25     oy    mn3c  oy      109.4700     00.0000
- 3.3  25     oy    co2c  oy      109.4700     00.0000
- 3.3  25     oy    ni2c  oy      109.4700     00.0000
- 3.3  25     oy    lic+  oy      109.4700     00.0000
- 3.1  23     oz    mg2+  oz      109.4700     00.0000
- 3.1  23     oz    ca2+  oz      109.4700     00.0000
- 3.1  23     oz    ba2+  oz      109.4700     00.0000
- 3.1  23     oz    cu2+  oz      109.4700     00.0000
- 3.2  24     oy    fe2c  oy      109.4700     00.0000
- 3.1  26     oz    f-    oz      109.4700     00.0000
- 3.1  23     oz    cl-   oz      109.4700     00.0000
- 3.1  23     oz    br-   oz      109.4700     00.0000
- 3.1  23     oz    i-    oz      109.4700     00.0000
- 3.1  23     oz    so4   oz      109.4700     00.0000
- 3.2  24     oy    hocl  oy      109.4700     00.0000
- 3.2  27     oy    pd2+  oy      109.4700     00.0000
- 3.4  30     o*    lioh  o*      109.4700     00.0000
- 3.4  30     o*    naoh  o*      109.4700     00.0000
- 3.4  30     o*    koh   o*      109.4700     00.0000
- 3.4  30     o*    foh   o*      109.4700     00.0000
- 3.4  33     o*    beoh  o*      109.4700     00.0000
- 3.4  30     o*    cloh  o*      109.4700     00.0000
- 2.1  26     al    oz    al      149.8000     31.1000
- 2.1  26     oz    al    oz      113.1000     42.3000
- 2.1  26     oz    al    h       113.4000     33.3000
- 2.1  26     h     al    h       112.0000     31.8000
- 2.1  26     o     al    o       113.1000     42.3000
- 2.1  26     o     al    h       113.4000     33.3000
-
-
-#bond-bond	cvff 
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver  Ref     I     J     K       K(b,b')
-!---- ---    ----  ----  ----     -------
- 1.0   1     c     o     c'        0.0000
- 1.0   1     h     c     h         0.0000
- 1.0   1     h     c     c         0.0000
- 1.0   1     c     c     c        28.5000
- 1.0   1     c     c'    o'       25.0000
- 1.0   1     h     c     c'        2.0000
- 1.0   1     c     c     c'       28.5000
- 1.0   1     c'    n     hn        2.0000
- 1.0   1     c'    n     c        25.3000
- 1.0   1     hn    n     c         2.0000
- 1.0   1     n     c     c        25.0000
- 1.0   1     n     c     h         2.0000
- 1.0   1     n     c     c'       25.0000
- 1.0   1     c     c'    n        45.9000
- 1.0   1     o'    c'    n        10.0000
- 1.0   1     c     o     ho        0.0000
- 1.0   1     o     c     h         0.0000
- 1.0   1     c     c     o        25.0000
- 1.0   1     o     c     o        25.0000
- 1.0   1     hn    n     hn       10.0000
- 1.0   1     o'    c'    o         0.0000
- 1.0   1     c     c'    o         0.0000
- 1.0   1     c'    o     ho        0.0000
- 1.0   1     h     c'    o         0.0000
- 1.0   1     h     c'    o'       25.0000
- 1.0   1     o-    c'    o-       50.0000
- 1.0   1     c     c'    o-       50.0000
- 1.0   1     h     c'    o-       50.0000
- 1.0   1     c     n     c        50.0000
- 1.0   1     h     c'    n         0.0000
- 1.0   1     cp    cp    h       -16.0000
- 1.0   1     cp    cp    cp       45.0000
- 1.0   1     h     c     cp        0.0000
- 1.0   1     c     cp    cp        0.0000
- 1.0   1     c     c     cp       28.5000
- 1.0   1     cp    o     ho        0.0000
- 1.0   1     o     cp    cp       50.0000
- 1.0   1     c     sh    hs        0.0000
- 1.0   1     h     c     sh        0.0000
- 1.0   1     h     c     s         0.0000
- 1.0   1     c     c     sh        2.0000
- 1.0   1     c     c     s         2.0000
- 1.0   1     c     s     c         0.0000
- 1.0   1     c     s     s         0.0000
- 1.0   1     h     c     n3        0.0000
- 1.0   1     hn    n3    hn        0.0000
- 1.0   1     c     n3    c         0.0000
- 1.0   1     c     n3    hn        0.0000
- 1.0   1     c     c     n3        0.0000
- 1.0   1     np    cp    np        0.0000
- 1.0   1     cp    cp    np        0.0000
- 1.0   1     h     cp    np        0.0000
- 1.0   1     cp    np    cp        0.0000
- 1.0   1     cp    np    hn        0.0000
- 1.0   1     h     cp    c5      -16.0000
- 1.0   1     cp    cp    c5       45.0000
- 1.0   1     cp    c5    c5        0.0000
- 1.0   1     c5    c5    h       -16.0000
- 1.0   1     c5    c5    c5        0.0000
- 1.0   1     h     c     c5        0.0000
- 1.0   1     c     c5    c5        0.0000
- 1.0   1     c     c     c5       28.5000
- 1.0   1     np    c5    np        0.0000
- 1.0   1     c5    c5    np        0.0000
- 1.0   1     cp    c5    np        0.0000
- 1.0   1     h     c5    np        0.0000
- 1.0   1     c5    np    c5        0.0000
- 1.0   1     c5    np    hn        0.0000
- 1.0   1     c     c5    np        0.0000
- 1.0   1     n     c'    n         0.0000
- 1.0   1     cp    o     c         0.0000
- 1.0   1     np    cp    n         0.0000
- 1.0   1     cp    cp    n         0.0000
- 1.0   1     hn    n     cp        2.0000
- 1.0   1     n3    c     c'       25.0000
- 1.0   1     cp    c     cp       28.5000
- 1.0   1     c     o     c         0.0000
- 1.0   1     h*    o*    h*      -14.5000
- 1.0   1     p     o     c         0.0000
- 1.0   1     p     o     p         0.0000
- 1.0   1     o     p     o        80.0000
- 1.0   1     o'    p     o        40.0000
- 1.0   1     o'    p     o'       40.0000
- 1.0   1     o-    p     o-       40.0000
- 1.0   1     o     p     o-       40.0000
- 1.0   1     h     p     o-        0.0000
- 1.0   1     c5    np    c         0.0000
- 1.0   1     np    c     o         0.0000
- 1.0   1     np    c     h         0.0000
- 1.0   1     np    c     c         0.0000
- 1.0   1     c=    c'    n        45.9000
- 2.0  19     c=1   c'    n        45.9000
- 2.0  19     c=2   c'    n        45.9000
- 1.0   1     c'    c=    c=       28.5000
- 2.0  19     c'    c=1   c=       28.5000
- 2.0  19     c'    c=2   c=       28.5000
- 2.0  19     c'    c=    c=1      28.5000
- 2.0  19     c'    c=1   c=1      28.5000
- 2.0  19     c'    c=2   c=1      28.5000
- 2.0  19     c'    c=    c=2      28.5000
- 2.0  19     c'    c=1   c=2      28.5000
- 2.0  19     c'    c=2   c=2      28.5000
- 1.0   1     c     c=    c=       28.5000
- 2.0  19     c     c=1   c=       28.5000
- 2.0  19     c     c=2   c=       28.5000
- 2.0  19     c     c=    c=1      28.5000
- 2.0  19     c     c=1   c=1      28.5000
- 2.0  19     c     c=2   c=1      28.5000
- 2.0  19     c     c=    c=2      28.5000
- 2.0  19     c     c=1   c=2      28.5000
- 2.0  19     c     c=2   c=2      28.5000
- 1.0   1     c     c=    h         0.0000
- 2.0  19     c     c=1   h         0.0000
- 2.0  19     c     c=2   h         0.0000
- 1.0   1     c=    c     c=       28.5000
- 2.0  19     c=1   c     c=       28.5000
- 2.0  19     c=2   c     c=       28.5000
- 2.0  19     c=1   c     c=1      28.5000
- 2.0  19     c=1   c     c=2      28.5000
- 2.0  19     c=2   c     c=2      28.5000
- 1.0   1     c'    c     c=       28.5000
- 2.0  19     c'    c     c=1      28.5000
- 2.0  19     c'    c     c=2      28.5000
- 1.0   1     h     c     c=        0.0000
- 2.0  19     h     c     c=1       0.0000
- 2.0  19     h     c     c=2       0.0000
- 1.0   1     c=    c=    h         0.0000
- 2.0  19     c=1   c=    h         0.0000
- 2.0  19     c=2   c=    h         0.0000
- 2.0  19     c=    c=1   h         0.0000
- 2.0  19     c=1   c=1   h         0.0000
- 2.0  19     c=2   c=1   h         0.0000
- 2.0  19     c=    c=2   h         0.0000
- 2.0  19     c=1   c=2   h         0.0000
- 2.0  19     c=2   c=2   h         0.0000
- 1.0   1     c=    c=    np        0.0000
- 2.0  19     c=1   c=    np        0.0000
- 2.0  19     c=2   c=    np        0.0000
- 2.0  19     c=    c=1   np        0.0000
- 2.0  19     c=1   c=1   np        0.0000
- 2.0  19     c=2   c=1   np        0.0000
- 2.0  19     c=    c=2   np        0.0000
- 2.0  19     c=1   c=2   np        0.0000
- 2.0  19     c=2   c=2   np        0.0000
- 1.0   1     c=    np    c=        0.0000
- 2.0  19     c=1   np    c=        0.0000
- 2.0  19     c=2   np    c=        0.0000
- 2.0  19     c=1   np    c=1       0.0000
- 2.0  19     c=1   np    c=2       0.0000
- 2.0  19     c=2   np    c=2       0.0000
- 1.0   1     o'    c'    c=        0.0000
- 2.0  19     o'    c'    c=1       0.0000
- 2.0  19     o'    c'    c=2       0.0000
- 1.0   1     c     c=    c'        0.0000
- 2.0  19     c     c=1   c'        0.0000
- 2.0  19     c     c=2   c'        0.0000
- 1.0   1     h     c=    np        0.0000
- 2.0  19     h     c=1   np        0.0000
- 2.0  19     h     c=2   np        0.0000
- 1.0   1     c     np    c=        0.0000
- 2.0  19     c     np    c=1       0.0000
- 2.0  19     c     np    c=2       0.0000
- 1.0   1     cp    np    c5        0.0000
- 1.0   1     c5    cp    np        0.0000
- 1.0   1     c5    cp    n         0.0000
- 1.0   1     f     c     c         0.0000
- 1.0   1     f     c     h         0.0000
- 1.0   1     cl    c     c         0.0000
- 1.0   1     cl    c     h         0.0000
- 1.0   1     br    c     c         0.0000
- 1.0   1     br    c     h         0.0000
- 1.0   1     f     cp    cp        0.0000
- 1.0   1     cl    cp    cp        0.0000
- 1.0   1     br    cp    cp        0.0000
- 1.0   1     si    c     h        23.8000
- 1.0   1     c     si    c        12.2000
- 1.0   1     c     si    h         6.7000
- 1.0   1     h     si    h        17.4000
- 1.0   1     si    c     si       12.2000
- 1.0   1     c     si    o        42.0000
- 1.0   1     o     si    h        27.9000
- 1.0   1     si    o     si       71.3000
- 1.0   1     o     si    o        71.3000
- 1.0   1     si    o     c        77.1000
- 1.3   6     cs    c5    c5        0.0000
- 1.3   6     cs    c5    h       -16.0000
- 1.3   6     c5    cs    h       -16.0000
- 1.3   6     cs    sp    cs        0.0000
- 1.3   6     sp    cs    c5        0.0000
- 1.3   6     sp    cs    h         0.0000
-! 1.0   1     $$    C$4   $$        0.0000
-! 1.0   1     $$    C$3   $$        0.0000
-! 1.0   1     $$    C$2   $$        0.0000
-! 1.0   1     $$    O$2   $$        0.0000
-! 1.0   1     $$    N$4   $$        0.0000
-! 1.0   1     $$    N$3   $$        0.0000
-! 1.0   1     $$    N$2   $$        0.0000
-! 1.0   1     $$    S$2   $$        0.0000
-! 1.0   1     $$    P$4   $$        0.0000
-! 1.0   1     O$$   N$3   O$$       0.0000
-! 1.0   1     C$$   S$2   H$$       0.0000
-! 1.0   1     C$$   S$2   C$$       0.0000
-! 1.0   1     C$$   S$2   S$$       0.0000
- 
-#bond-angle	cvff 
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
-!---- ---    ----  ----  ----     ---------- -----------
- 1.0   1     c     o     c'       57.0000     57.0000
- 1.0   1     h     c     h         0.0000
- 1.0   1     h     c     c        12.6000     38.4000
- 1.0   1     c     c     c        60.2000
- 1.0   1     c     c'    o'       30.0000      2.0000
- 1.0   1     h     c     c'        2.0000     38.4000
- 1.0   1     c     c     c'       60.2000     60.2000
- 1.0   1     c'    n     hn       23.3000      2.0000
- 1.0   1     c'    n     c        30.0000     31.5000
- 1.0   1     hn    n     c         2.0000     23.3000
- 1.0   1     n     c     c        35.0000     35.0000
- 1.0   1     n     c     h        40.0000      2.0000
- 1.0   1     n     c     c'       35.0000     35.0000
- 1.0   1     c     c'    n        31.5000      2.0000
- 1.0   1     o'    c'    n         2.0000      2.0000
- 1.0   1     c     o     ho       57.0000      0.0000
- 1.0   1     o     c     h        64.4000      0.0000
- 1.0   1     c     c     o         0.0000      0.0000
- 1.0   1     o     c     o         0.0000
- 1.0   1     hn    n     hn        2.0000
- 1.0   1     o'    c'    o         0.0000      0.0000
- 1.0   1     c     c'    o         0.0000      0.0000
- 1.0   1     c'    o     ho        0.0000      0.0000
- 1.0   1     h     c'    o         0.0000      0.0000
- 1.0   1     h     c'    o'        2.0000     30.0000
- 1.0   1     o-    c'    o-        0.0000
- 1.0   1     c     c'    o-        0.0000     30.0000
- 1.0   1     h     c'    o-        0.0000     30.0000
- 1.0   1     c     n     c        50.0000
- 1.0   1     h     c'    n         0.0000      0.0000
- 1.0   1     cp    cp    h        50.0000      0.0000
- 1.0   1     cp    cp    cp      -50.0000
- 1.0   1     h     c     cp       12.6000     38.4000
- 1.0   1     c     cp    cp      -50.0000    -50.0000
- 1.0   1     c     c     cp       60.2000     60.2000
- 1.0   1     cp    o     ho        0.0000      0.0000
- 1.0   1     o     cp    cp        0.0000      0.0000
- 1.0   1     c     sh    hs        0.0000      0.0000
- 1.0   1     h     c     sh        0.0000      0.0000
- 1.0   1     h     c     s         0.0000      0.0000
- 1.0   1     c     c     sh       50.0000     50.0000
- 1.0   1     c     c     s        50.0000     50.0000
- 1.0   1     c     s     c         0.0000
- 1.0   1     c     s     s         0.0000      0.0000
- 1.0   1     h     c     n3        0.0000      0.0000
- 1.0   1     hn    n3    hn        0.0000
- 1.0   1     c     n3    c         0.0000
- 1.0   1     c     n3    hn        0.0000      0.0000
- 1.0   1     c     c     n3        0.0000      0.0000
- 1.0   1     np    cp    np        0.0000
- 1.0   1     cp    cp    np        0.0000      0.0000
- 1.0   1     h     cp    np        0.0000     50.0000
- 1.0   1     cp    np    cp        0.0000
- 1.0   1     cp    np    hn        0.0000      0.0000
- 1.0   1     h     cp    c5        0.0000     50.0000
- 1.0   1     cp    cp    c5      -50.0000    -50.0000
- 1.0   1     cp    c5    c5        0.0000      0.0000
- 1.0   1     c5    c5    h        50.0000      0.0000
- 1.0   1     c5    c5    c5        0.0000
- 1.0   1     h     c     c5       12.6000     38.4000
- 1.0   1     c     c5    c5      -50.0000    -50.0000
- 1.0   1     c     c     c5       60.2000     60.2000
- 1.0   1     np    c5    np        0.0000
- 1.0   1     c5    c5    np        0.0000      0.0000
- 1.0   1     cp    c5    np        0.0000      0.0000
- 1.0   1     h     c5    np        0.0000     50.0000
- 1.0   1     c5    np    c5        0.0000
- 1.0   1     c5    np    hn        0.0000      0.0000
- 1.0   1     c     c5    np        0.0000      0.0000
- 1.0   1     n     c'    n         0.0000
- 1.0   1     cp    o     c         0.0000      0.0000
- 1.0   1     np    cp    n         0.0000      0.0000
- 1.0   1     cp    cp    n         0.0000      0.0000
- 1.0   1     hn    n     cp        2.0000     23.3000
- 1.0   1     n3    c     c'       35.0000     35.0000
- 1.0   1     cp    c     cp       60.2000
- 1.0   1     c     o     c        57.0000
- 1.0   1     h*    o*    h*       31.3000
- 1.0   1     p     o     c         0.0000      0.0000
- 1.0   1     p     o     p         0.0000
- 1.0   1     o     p     o         0.0000
- 1.0   1     o'    p     o         0.0000      0.0000
- 1.0   1     o'    p     o'        0.0000
- 1.0   1     o-    p     o-        0.0000
- 1.0   1     o     p     o-        0.0000      0.0000
- 1.0   1     h     p     o-        0.0000     60.0000
- 1.0   1     c5    np    c         0.0000      0.0000
- 1.0   1     np    c     o         0.0000      0.0000
- 1.0   1     np    c     h         0.0000      0.0000
- 1.0   1     np    c     c         0.0000      0.0000
- 1.0   1     c=    c'    n        31.5000      2.0000
- 2.0  19     c=1   c'    n        31.5000      2.0000
- 2.0  19     c=2   c'    n        31.5000      2.0000
- 1.0   1     c'    c=    c=       60.2000     60.2000
- 2.0  19     c'    c=1   c=       60.2000     60.2000
- 2.0  19     c'    c=2   c=       60.2000     60.2000
- 2.0  19     c'    c=    c=1      60.2000     60.2000
- 2.0  19     c'    c=1   c=1      60.2000     60.2000
- 2.0  19     c'    c=2   c=1      60.2000     60.2000
- 2.0  19     c'    c=    c=2      60.2000     60.2000
- 2.0  19     c'    c=1   c=2      60.2000     60.2000
- 2.0  19     c'    c=2   c=2      60.2000     60.2000
- 1.0   1     c     c=    c=       60.2000     60.2000
- 2.0  19     c     c=1   c=       60.2000     60.2000
- 2.0  19     c     c=2   c=       60.2000     60.2000
- 2.0  19     c     c=    c=1      60.2000     60.2000
- 2.0  19     c     c=1   c=1      60.2000     60.2000
- 2.0  19     c     c=2   c=1      60.2000     60.2000
- 2.0  19     c     c=    c=2      60.2000     60.2000
- 2.0  19     c     c=1   c=2      60.2000     60.2000
- 2.0  19     c     c=2   c=2      60.2000     60.2000
- 1.0   1     c     c=    h         0.0000     38.4000
- 2.0  19     c     c=1   h         0.0000     38.4000
- 2.0  19     c     c=2   h         0.0000     38.4000
- 1.0   1     c=    c     c=       60.2000     
- 2.0  19     c=1   c     c=       60.2000     60.2000
- 2.0  19     c=2   c     c=       60.2000     60.2000
- 2.0  19     c=1   c     c=1      60.2000    
- 2.0  19     c=1   c     c=2      60.2000     60.2000
- 2.0  19     c=2   c     c=2      60.2000  
- 1.0   1     c'    c     c=       60.2000     60.2000
- 2.0  19     c'    c     c=1      60.2000     60.2000
- 2.0  19     c'    c     c=2      60.2000     60.2000
- 1.0   1     h     c     c=       12.6000     38.4000
- 2.0  19     h     c     c=1      12.6000     38.4000
- 2.0  19     h     c     c=2      12.6000     38.4000
- 1.0   1     c=    c=    h        38.4000      0.0000
- 2.0  19     c=1   c=    h        38.4000      0.0000
- 2.0  19     c=2   c=    h        38.4000      0.0000
- 2.0  19     c=    c=1   h        38.4000      0.0000
- 2.0  19     c=1   c=1   h        38.4000      0.0000
- 2.0  19     c=2   c=1   h        38.4000      0.0000
- 2.0  19     c=    c=2   h        38.4000      0.0000
- 2.0  19     c=1   c=2   h        38.4000      0.0000
- 2.0  19     c=2   c=2   h        38.4000      0.0000
- 2.0  19     c=    c=    np        0.0000      0.0000
- 2.0  19     c=1   c=    np        0.0000      0.0000
- 2.0  19     c=2   c=    np        0.0000      0.0000
- 2.0  19     c=    c=1   np        0.0000      0.0000
- 2.0  19     c=1   c=1   np        0.0000      0.0000
- 2.0  19     c=2   c=1   np        0.0000      0.0000
- 1.0   1     c=    c=2   np        0.0000      0.0000
- 2.0  19     c=1   c=2   np        0.0000      0.0000
- 2.0  19     c=2   c=2   np        0.0000      0.0000
- 1.0   1     c=    np    c=        0.0000
- 2.0  19     c=1   np    c=        0.0000      0.0000
- 2.0  19     c=2   np    c=        0.0000      0.0000 
- 2.0  19     c=1   np    c=1       0.0000
- 2.0  19     c=1   np    c=2       0.0000      0.0000
- 2.0  19     c=2   np    c=2       0.0000
- 1.0   1     o'    c'    c=        0.0000      0.0000
- 2.0  19     o'    c'    c=1       0.0000      0.0000
- 2.0  19     o'    c'    c=2       0.0000      0.0000
- 1.0   1     c     c=    c'        0.0000      0.0000
- 2.0  19     c     c=1   c'        0.0000      0.0000
- 2.0  19     c     c=2   c'        0.0000      0.0000
- 1.0   1     h     c=    np        0.0000     50.0000
- 2.0  19     h     c=1   np        0.0000     50.0000
- 2.0  19     h     c=2   np        0.0000     50.0000
- 1.0   1     c     np    c=        0.0000      0.0000
- 2.0  19     c     np    c=1       0.0000      0.0000
- 2.0  19     c     np    c=2       0.0000      0.0000
- 1.0   1     cp    np    c5        0.0000      0.0000
- 1.0   1     c5    cp    np        0.0000      0.0000
- 1.0   1     c5    cp    n         0.0000      0.0000
- 1.0   1     f     c     c         0.0000      0.0000
- 1.0   1     f     c     h         0.0000      0.0000
- 1.0   1     cl    c     c         0.0000      0.0000
- 1.0   1     cl    c     h         0.0000      0.0000
- 1.0   1     br    c     c         0.0000      0.0000
- 1.0   1     br    c     h         0.0000      0.0000
- 1.0   1     f     cp    cp        0.0000      0.0000
- 1.0   1     cl    cp    cp        0.0000      0.0000
- 1.0   1     br    cp    cp        0.0000      0.0000
- 1.0   1     si    c     h        24.5000     16.2000
- 1.0   1     c     si    c         1.3000
- 1.0   1     c     si    h         1.9000     -4.1000
- 1.0   1     h     si    h         4.2000
- 1.0   1     si    c     si       20.0000
- 1.0   1     c     si    o       -19.0000     45.0000
- 1.0   1     o     si    h         0.0000     -6.4000
- 1.0   1     si    o     si       19.0000
- 1.0   1     o     si    o        11.0000
- 1.0   1     si    o     c        80.0000     62.0000
- 1.3   6     cs    c5    c5        0.0000      0.0000
- 1.3   6     cs    c5    h        50.0000      0.0000
- 1.3   6     c5    cs    h        50.0000      0.0000
- 1.3   6     cs    sp    cs        0.0000
- 1.3   6     sp    cs    c5        0.0000      0.0000
- 1.3   6     sp    cs    h         0.0000      0.0000
-! 1.0   1     $$    C$4   $$        0.0000
-! 1.0   1     $$    C$3   $$        0.0000
-! 1.0   1     $$    C$2   $$        0.0000
-! 1.0   1     $$    O$2   $$        0.0000
-! 1.0   1     $$    N$4   $$        0.0000
-! 1.0   1     $$    N$3   $$        0.0000
-! 1.0   1     $$    N$2   $$        0.0000
-! 1.0   1     $$    S$2   $$        0.0000
-! 1.0   1     $$    P$4   $$        0.0000
-! 1.0   1     O$$   N$3   O$$       0.0000
-! 1.0   1     C$$   S$2   H$$       0.0000      0.0000
-! 1.0   1     C$$   S$2   C$$       0.0000
-! 1.0   1     C$$   S$2   S$$       0.0000      0.0000
-
-#torsion_1	cvff 
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver  Ref     I     J     K     L           Kphi        n           Phi0
-!---- ---    ----  ----  ----  ----      -------      ------     -------
- 3.1  23     *     cl-   mg2+  *         00.0000        2       000.0000
- 3.2  24     *     sy    oy    *         00.0000        2       000.0000
- 3.2  34     *     py    oy    *         00.0000        2       000.0000
- 3.2  34     *     vy    oy    *         00.0000        2       000.0000
- 3.2  35     *     ti4c  oy    *         00.0000        2       000.0000
- 3.2  35     *     ca2c  oy    *         00.0000        2       000.0000
- 3.2  36     *     nh4+  oy    *         00.0000        2       000.0000
- 3.2  36     *     so4y  oy    *         00.0000        2       000.0000
- 3.2  36     *     cly-  oy    *         00.0000        2       000.0000
- 3.2  35     *     sr2c  oy    *         00.0000        2       000.0000
- 3.2  34     *     ayt   oy    *         00.0000        2       000.0000
- 3.2  24     *     ay    oy    *         00.0000        2       000.0000
- 3.1  23     *     sz    oz    *         00.0000        2       000.0000
- 3.1  23     *     az    oz    *         00.0000        2       000.0000
- 3.1  23     *     pz    oz    *         00.0000        2       000.0000
- 3.1  23     *     ga    oz    *         00.0000        2       000.0000
- 3.1  23     *     ge    oz    *         00.0000        2       000.0000
- 3.1  23     *     tioc  oz    *         00.0000        2       000.0000
- 3.1  23     *     titd  oz    *         00.0000        2       000.0000
- 3.1  23     *     li+   oz    *         00.0000        2       000.0000
- 3.2  24     *     nac+  oy    *         00.0000        2       000.0000
- 3.1  23     *     na+   oz    *         00.0000        2       000.0000
- 3.1  23     *     k+    oz    *         00.0000        2       000.0000
- 3.1  23     *     rb+   oz    *         00.0000        2       000.0000
- 3.1  23     *     cs+   oz    *         00.0000        2       000.0000
- 3.2  24     *     mg2c  oy    *         00.0000        2       000.0000
- 3.3  25     *     mn4c  oy    *         00.0000        2       000.0000
- 3.3  25     *     mn3c  oy    *         00.0000        2       000.0000
- 3.3  25     *     co2c  oy    *         00.0000        2       000.0000
- 3.3  25     *     ni2c  oy    *         00.0000        2       000.0000
- 3.3  25     *     lic+  oy    *         00.0000        2       000.0000
- 3.1  23     *     mg2+  oz    *         00.0000        2       000.0000
- 3.1  23     *     ca2+  oz    *         00.0000        2       000.0000
- 3.1  23     *     ba2+  oz    *         00.0000        2       000.0000
- 3.1  23     *     cu2+  oz    *         00.0000        2       000.0000
- 3.2  24     *     fe2c  oy    *         00.0000        2       000.0000
- 3.1  26     *     f-    oz    *         00.0000        2       000.0000
- 3.1  23     *     cl-   oz    *         00.0000        2       000.0000
- 3.1  23     *     br-   oz    *         00.0000        2       000.0000
- 3.1  23     *     i-    oz    *         00.0000        2       000.0000
- 3.1  23     *     so4   oz    *         00.0000        2       000.0000
- 3.2  24     *     hocl  oy    *         00.0000        2       000.0000
- 3.2  27     *     pd2+  oy    *         00.0000        2       000.0000
- 3.4  30     *     lioh  o*    *         00.0000        2       000.0000
- 3.4  30     *     naoh  o*    *         00.0000        2       000.0000
- 3.4  30     *     koh   o*    *         00.0000        2       000.0000
- 3.4  30     *     foh   o*    *         00.0000        2       000.0000
- 3.4  30     *     cloh  o*    *         00.0000        2       000.0000
- 3.4  33     *     beoh  o*    *         00.0000        2       000.0000
- 3.0  22     *     cp    no    *         10.0000        2       180.0000
- 1.0   1     *     cp    c'    *         10.0000        2       180.0000
- 1.0   1     *     c     c     *          1.4225        3         0.0000
- 1.0   1     *     c     c'    *          0.0000        0         0.0000
- 1.0   1     *     c     n     *          0.0000        0         0.0000
- 1.0   1     *     c     o     *          0.3900        3         0.0000
- 1.0   1     *     c     of    *          0.3900        3         0.0000
- 1.0   1     *     c'    n2    *          6.0000        2       180.0000
- 1.0   1     *     cr    n2    *         13.6000        2       180.0000
- 1.0   1     *     n     cr    *         13.6000        2       180.0000
- 1.0   1     *     c'    o     *          4.5000        2       180.0000
- 1.0   1     *     cp    cp    *         12.0000        2       180.0000
- 1.0   1     *     cp    c     *          0.0000        2         0.0000
- 1.9  17    cp     cp    c    cp          0.6750        4         0.0000
- 1.0   1     *     ct    ct    *          0.0000        0         0.0000
- 1.0   1     *     c     ct    *          0.0000        0         0.0000
- 1.0   1     *     c'    ct    *          0.0000        0         0.0000
- 1.0   1     *     o     ct    *          0.0000        0         0.0000
- 1.0   1     *     n     ct    *          0.0000        0         0.0000
- 1.0   1     *     s     ct    *          0.0000        0         0.0000
- 1.0   1     *     cp    ct    *          0.0000        0         0.0000
- 1.0   1     *     ct    nt    *          0.0000        0         0.0000
- 1.3   5     *     c     nt    *          0.0000        0         0.0000
- 1.3   5     *     c'    nt    *          0.0000        0         0.0000
- 1.3   5     *     o     nt    *          0.0000        0         0.0000
- 1.3   5     *     n     nt    *          0.0000        0         0.0000
- 1.3   5     *     s     nt    *          0.0000        0         0.0000
- 1.3   5     *     cp    nt    *          0.0000        0         0.0000
- 1.0   1     *     cp    o     *          1.5000        2       180.0000
- 1.9  16    cp     cp    o     c          1.8000        2       180.0000
- 1.0   1     *     cp    of    *          3.5000        2       180.0000
- 1.0   1     *     c     sh    *          0.4200        3         0.0000
- 1.0   1     *     c     s     *          0.4200        3         0.0000
- 1.0   1     *     s     s     *          5.5000        2         0.0000
- 1.0   1     *     n3    c     *          0.8000        3         0.0000
- 1.0   1     *     n2    c     *          0.0000        0         0.0000
- 1.0   1     *     cp    np    *          4.0000        2       180.0000
- 1.0   1     *     cp    n2    *         10.0000        2       180.0000
- 1.0   1     *     cp    n     *         10.0000        2       180.0000
- 1.0   1     *     p     o     *          0.7500        3         0.0000
- 1.0   1     *     c=    np    *          4.0000        2       180.0000
- 2.0  19     *     c=1   np    *          4.0000        2       180.0000
- 2.0  19     *     c=2   np    *          4.0000        2       180.0000
- 1.0   1     *     c=    c=    *         16.3000        2       180.0000
- 2.0  19     *     c=1   c=    *         16.3000        2       180.0000
- 2.0  19     *     c=2   c=    *         16.3000        2       180.0000
- 2.0  19     *     c=1   c=1   *         16.3000        2       180.0000
- 2.0  19     *     c=1   c=2   *         16.3000        2       180.0000
- 2.0  19     *     c=2   c=2   *         16.3000        2       180.0000
- 1.0   1     *     c=    c     *          1.2660        3         0.0000
- 2.0  19     *     c=1   c     *          1.2660        3         0.0000
- 2.0  19     *     c=2   c     *          1.2660        3         0.0000
- 1.0   1     *     np    c     *          0.0000        0         0.0000
- 1.0   1     *     c'    c=    *          1.8000        2       180.0000
- 2.0  19     *     c'    c=1   *          1.8000        2       180.0000
- 2.0  19     *     c'    c=2   *          1.8000        2       180.0000
- 1.3   6     *     cs    cp    *          6.0000        2       180.0000
- 1.3   6     cs    sp    cs    cp        12.0000        2       180.0000
- 1.3   6     cs    sp    cs    h          3.9316        2       180.0000
- 1.3   6     sp    cs    cp    cp         6.4517        2       180.0000
- 1.3   6     sp    cs    cp    h          2.0000        2       180.0000
- 1.0   1     c     c'    n     c          3.2000        2       180.0000
- 1.0   1     c     c'    n     hn         1.2000        2       180.0000
- 1.0   1     o'    c'    n     c          3.8000        2       180.0000
- 1.0   1     o'    c'    n     hn         1.8000        2       180.0000
- 1.0   1     h     c'    n     c          3.2000        2       180.0000
- 1.0   1     h     c     si    c          0.4000        3         0.0000
- 1.0   1     h     c     si    h          0.2800        3         0.0000
- 1.0   1     c     si    c     si        -1.7000        3         0.0000
- 1.0   1     h     si    c     si         1.0000        3         0.0000
- 1.0   1     h     c     si    o         -0.1000        3         0.0000
- 1.0   1     c     si    o     si         0.4000        3         0.0000
- 1.0   1     h     si    o     si         1.0000        3         0.0000
- 1.0   1     si    o     si    o          0.3000        3         0.0000
- 1.0   1     o     si    o     c          0.1000        3         0.0000
- 1.0   1     h     si    o     c         -0.1000        3         0.0000
- 1.0   1     si    o     c     h          0.7000        3         0.0000
-! 1.6  12     $$    N$3   C$3   O$3        0.0000        0         0.0000
-! 1.0   1     $$    C$1   C$1   $$         1.4225        3         0.0000
-! 1.0   1     $$    C$2   C$2   $$        12.0000        2       180.0000
-! 1.0   1     $$    C$3   C$3   $$        16.3000        2       180.0000
-! 1.0   1     $$    C$5   C$5   $$         0.0000        2       180.0000
-! 1.0   1     $$    C$1   C$5   $$         0.0000        2       180.0000
-! 1.0   1     $$    C$1   O$1   $$         0.3900        3         0.0000
-! 1.0   1     $$    C$1   N$1   $$         0.3000        3         0.0000
-! 1.0   1     $$    C$2   N$2   $$         4.0000        2       180.0000
-! 1.0   1     $$    C$3   N$3   $$        16.3000        2       180.0000
-! 1.0   1     $$    C$5   N$5   $$         0.0000        2       180.0000
-! 1.0   1     $$    C$1   S$1   $$         0.4200        3         0.0000
-! 1.0   1     $$    S$1   S$1   $$         5.5000        2         0.0000
-! 1.0   1     $$    O$1   O$1   $$         0.3900        3         0.0000
-! 1.0   1     $$    O$1   N$1   $$         0.3900        3         0.0000
-! 1.0   1     $$    O$1   P$1   $$         0.7500        2       180.0000
-! 1.0   1     $$    N$1   N$1   $$         0.3000        3         0.0000
- 
-#angle-angle-torsion_1	cvff 
-
->  E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
-!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
-!---- ---    ----  ----  ----  ----    --------------
- 1.0   1     *     c     c     *        -10.5000
- 1.0   1     *     c     c'    *          0.0000
- 1.0   1     *     c     n     *          0.0000
- 1.0   1     *     c     o     *          0.0000
- 1.0   1     *     c     of    *          0.0000
- 1.0   1     *     c'    n2    *          0.0000
- 1.0   1     *     cr    n2    *          0.0000
- 1.0   1     *     n     cr    *          0.0000
- 1.0   1     *     c'    o     *          0.0000
- 1.0   1     *     cp    cp    *         -8.5000
- 1.0   1     *     cp    c     *          0.0000
- 1.0   1     *     ct    ct    *          0.0000
- 1.0   1     *     c     ct    *          0.0000
- 1.0   1     *     c'    ct    *          0.0000
- 1.0   1     *     o     ct    *          0.0000
- 1.0   1     *     n     ct    *          0.0000
- 1.0   1     *     s     ct    *          0.0000
- 1.0   1     *     cp    ct    *          0.0000
- 1.0   1     *     ct    nt    *          0.0000
- 1.0   1     *     cp    o     *          0.0000
- 1.0   1     *     cp    of    *          0.0000
- 1.0   1     *     c     sh    *        -10.5000
- 1.0   1     *     c     s     *        -10.5000
- 1.0   1     *     s     s     *          0.0000
- 1.0   1     *     n3    c     *        -10.5000
- 1.0   1     *     n2    c     *          0.0000
- 1.0   1     *     cp    np    *          0.0000
- 1.0   1     *     cp    n2    *          0.0000
- 1.0   1     *     cp    n     *          0.0000
- 1.0   1     *     cp    c'    *          0.0000
- 1.0   1     *     p     o     *          0.0000
- 1.0   1     *     c=    np    *          0.0000
- 2.0  19     *     c=1   np    *          0.0000
- 2.0  19     *     c=2   np    *          0.0000
- 1.0   1     *     c=    c=    *          0.0000
- 2.0  19     *     c=1   c=    *          0.0000
- 2.0  19     *     c=2   c=    *          0.0000
- 2.0  19     *     c=1   c=1   *          0.0000
- 2.0  19     *     c=1   c=2   *          0.0000
- 2.0  19     *     c=2   c=2   *          0.0000
- 1.0   1     *     c=    c     *          0.0000
- 2.0  19     *     c=1   c     *          0.0000
- 2.0  19     *     c=2   c     *          0.0000
- 1.0   1     *     np    c     *          0.0000
- 1.0   1     *     c'    c=    *          0.0000
- 2.0  19     *     c'    c=1   *          0.0000
- 2.0  19     *     c'    c=2   *          0.0000
- 1.3   6     *     cs    cp    *         -8.5000
- 1.3   6     cs    sp    cs    cp        -8.5000
- 1.3   6     cs    sp    cs    h         -8.5000
- 1.3   6     sp    cs    cp    cp        -8.5000
- 1.3   6     sp    cs    cp    h         -8.5000
- 1.0   1     c     c'    n     c         -8.0000
- 1.0   1     c     c'    n     hn       -12.0000
- 1.0   1     o'    c'    n     c         -8.0000
- 1.0   1     o'    c'    n     hn       -12.0000
- 1.0   1     h     c'    n     c         -8.0000
- 1.0   1     h     c     si    c          0.0000
- 1.0   1     h     c     si    h          0.0000
- 1.0   1     c     si    c     si         0.0000
- 1.0   1     h     si    c     si         0.0000
- 1.0   1     h     c     si    o          0.0000
- 1.0   1     c     si    o     si         0.0000
- 1.0   1     h     si    o     si         0.0000
- 1.0   1     si    o     si    o          0.0000
- 1.0   1     o     si    o     c          0.0000
- 1.0   1     h     si    o     c          0.0000
- 1.0   1     si    o     c     h          0.0000
-
-#out_of_plane	cvff 
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver  Ref     I     J     K     L           Kchi        n           Chi0
-!---- ---    ----  ----  ----  ----      -------      ------     -------
- 3.0  22     c'    cp    cp    cp        10.0000        2       180.0000
- 3.0  22     cp    c'    o'    o'        10.0000        2       180.0000
- 3.0  22     cp    no    o'    o'        10.0000        2       180.0000
- 3.0  22     cp    cp    cp    no        10.0000        2       180.0000
- 1.0   1     c     c'    n     o'        10.0000        2       180.0000
- 1.0   1     c'    n     c     hn         0.0500        2       180.0000
- 1.0   1     c     c'    n2    o'        10.0000        2       180.0000
- 1.0   1     h     c'    n2    o'        10.0000        2       180.0000
- 1.0   1     hn    n2    c'    hn         0.0500        2       180.0000
- 1.0   1     c     c'    o'    o'        11.6000        2       180.0000
- 1.0   1     h     c'    o'    o'        11.6000        2       180.0000
- 1.0   1     c'    n     c     c          0.0500        2       180.0000
- 1.0   1     h     c'    o'    n          0.0500        2       180.0000
- 1.0   1     cp    cp    cp    h          0.3700        2       180.0000
- 1.0   1     cp    cp    cp    c          0.3700        2       180.0000
- 1.0   1     cp    cp    cp    cp         0.3700        2       180.0000
- 1.0   1     cp    cp    cp    o'         0.0000        2       180.0000
- 1.0   1     cp    cp    h     np         0.3700        2       180.0000
- 1.0   1     h     cp    np    np         0.3700        2       180.0000
- 1.0   1     cp    cp    cp    np         0.3700        2       180.0000
- 1.0   1     n2    cp    np    np         0.3700        2       180.0000
- 1.0   1     cp    n2    hn    hn         0.0000        2       180.0000
- 1.0   1     n     c'    n2    n2        10.0000        2       180.0000
- 1.0   1     hn    np    cp    cp         0.3700        2       180.0000
- 1.0   1     c     cp    cp    np         0.3700        2       180.0000
- 1.0   1     n2    cp    cp    np         0.3700        2       180.0000
- 1.0   1     c=    c'    n2    o'        10.0000        2       180.0000
- 1.0   1     c     c=    c'    c=        11.1000        2       180.0000
- 1.0   1     h     c=    np    c=        11.1000        2       180.0000
- 1.0   1     h     c=    c     c=        11.1000        2       180.0000
- 1.0   1     c     np    cp    cp         0.3700        2       180.0000
- 1.0   1     cp    cp    np    np         0.3700        2       180.0000
- 1.3   6     sp    cs    cp    h          2.9998        2       180.0000
- 1.3   6     cp    cp    cs    h          0.3700        2       180.0000
- 1.3   7     h     c'    s'    h          7.5300        2       180.0000
- 1.3   7     c     c'    c     s'         7.5300        2       180.0000
-
-#out_of_plane-out_of_plane	cvff 
-
-> E = Koo * Chi * Chi'
-
-!Ver  Ref     I     J     K     L           Koo 
-!---- ---    ----  ----  ----  ----      -------
- 1.0   1     c     c'    n     o'         0.0100
- 1.0   1     c'    n     c     hn         0.0100
- 1.0   1     c     c'    n2    o'         0.0100
- 1.0   1     h     c'    n2    o'         0.0100
- 1.0   1     hn    n2    c'    hn         0.0100
- 1.0   1     c     c'    o'    o'         0.0000
- 1.0   1     h     c'    o'    o'         0.0000
- 1.0   1     c'    n     c     c          0.0000
- 1.0   1     h     c'    o'    n          0.0000
- 1.0   1     cp    cp    cp    h          0.0000
- 1.0   1     cp    cp    cp    c          0.0000
- 1.0   1     cp    cp    cp    cp         0.0000
- 1.0   1     cp    cp    cp    o'         0.0000
- 1.0   1     cp    cp    h     np         0.0000
- 1.0   1     h     cp    np    np         0.0000
- 1.0   1     cp    cp    cp    np         0.0000
- 1.0   1     n2    cp    np    np         0.0000
- 1.0   1     cp    n2    hn    hn         0.0000
- 1.0   1     n     c'    n2    n2         0.0100
- 1.0   1     hn    np    cp    cp         0.0000
- 1.0   1     c     cp    cp    np         0.0000
- 1.0   1     n2    cp    cp    np         0.0000
- 1.0   1     c=    c'    n2    o'         0.0100
- 1.0   1     c     c=    c'    c=         0.0000
- 1.0   1     h     c=    np    c=         0.0000
- 1.0   1     h     c=    c     c=         0.0000
- 1.0   1     c     np    cp    cp         0.0000
- 1.0   1     cp    cp    np    np         0.0000
- 1.3   6     sp    cs    cp    h          0.0000
- 1.3   6     cp    cp    cs    h          0.0000
-
-#angle-angle	cvff 
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-!                   J'    I'    K'
-!Ver  Ref     I     J     K                 K
-!---- ---    ----  ----  ----  ----      -------
- 1.0   1     c     c     c     c         -7.9000
- 1.0   1     h     c     h     h          0.0000
- 1.0   1     h     c     h     c          0.0000
- 1.0   1     h     c     c     h         -7.9000
- 1.0   1     h     c     c     c         -7.9000
- 1.0   1     c     c     h     c          0.0000
- 1.0   1     h     c     h     c'         0.0000
- 1.0   1     h     c     c'    h         -7.5000
- 1.0   1     c'    n     hn    c          0.0000
- 1.0   1     c'    n     c     hn        -7.5000
- 1.0   1     c     n     c'    hn         0.0000
- 1.0   1     c     c     n     h         -7.9000
- 1.0   1     c     c     h     n         -7.9000
- 1.0   1     h     c     c     n         -7.9000
- 1.0   1     c     c     c'    h         -7.9000
- 1.0   1     c     c     h     c'         0.0000
- 1.0   1     c'    c     c     h         -7.9000
- 1.0   1     n     c     h     c'        -7.9000
- 1.0   1     n     c     c'    h         -7.9000
- 1.0   1     c'    c     n     h         -7.9000
- 1.0   1     n     c     c     c'        -7.9000
- 1.0   1     n     c     c'    c         -7.9000
- 1.0   1     c     c     n     c'        -7.9000
- 1.0   1     c     c'    o'    n          0.0000
- 1.0   1     c     c'    n     o'        -7.5000
- 1.0   1     n     c'    c     o'         0.0000
- 1.0   1     h     c     n     h         -7.5000
- 1.0   1     h     c     h     n          0.0000
- 1.0   1     h     c     o     h          0.0000
- 1.0   1     h     c     h     o          0.0000
- 1.0   1     h     c     c     o          0.0000
- 1.0   1     h     c     o     c          0.0000
- 1.0   1     c     c     h     o          0.0000
- 1.0   1     c     c     c     o          0.0000
- 1.0   1     c     c     o     c          0.0000
- 1.0   1     hn    n     c'    hn         0.0000
- 1.0   1     hn    n     hn    c'         0.0000
- 1.0   1     c     c'    o'    o          0.0000
- 1.0   1     c     c'    o     o'         0.0000
- 1.0   1     o     c'    c     o'         0.0000
- 1.0   1     o'    c'    h     o          0.0000
- 1.0   1     h     c'    o'    o          0.0000
- 1.0   1     h     c'    o     o'         0.0000
- 1.0   1     h     c'    o-    o-         0.0000
- 1.0   1     o-    c'    h     o-         0.0000
- 1.0   1     c     c'    o-    o-         0.0000
- 1.0   1     o-    c'    c     o-         0.0000
- 1.0   1     c'    n     c     c         10.0000
- 1.0   1     c     n     c'    c         10.0000
- 1.0   1     h     c'    o'    n          0.0000
- 1.0   1     o'    c'    n     h          0.0000
- 1.0   1     o'    c'    h     n          0.0000
- 1.0   1     cp    cp    h     cp        14.0000
- 1.0   1     cp    cp    cp    h         10.0000
- 1.0   1     cp    c     h     h          0.0000
- 1.0   1     h     c     cp    h         -7.9000
- 1.0   1     cp    cp    c     cp         0.0000
- 1.0   1     c     cp    cp    cp         0.0000
- 1.0   1     cp    c     c     h         -7.9000
- 1.0   1     h     c     cp    c         -7.9000
- 1.0   1     cp    c     h     c          0.0000
- 1.0   1     cp    cp    cp    o          0.0000
- 1.0   1     cp    cp    o     cp         0.0000
- 1.0   1     h     c     s     h        -10.0000
- 1.0   1     h     c     sh    h        -10.0000
- 1.0   1     s     c     h     h          0.0000
- 1.0   1     sh    c     h     h          0.0000
- 1.0   1     h     c     s     c          0.0000
- 1.0   1     h     c     sh    c          0.0000
- 1.0   1     c     c     h     s          0.0000
- 1.0   1     c     c     h     sh         0.0000
- 1.0   1     h     c     c     s          0.0000
- 1.0   1     h     c     c     sh         0.0000
- 1.0   1     c     c     h     n3         0.0000
- 1.0   1     hn    n3    hn    hn         0.0000
- 1.0   1     c     c     n3    h          0.0000
- 1.0   1     h     c     c     n3         0.0000
- 1.0   1     h     c     h     n3         0.0000
- 1.0   1     h     c     n3    h          0.0000
- 1.0   1     c     n3    c     hn         0.0000
- 1.0   1     c     n3    hn    c          0.0000
- 1.0   1     c     n     hn    hn         0.0000
- 1.0   1     hn    n     c     hn         0.0000
- 1.0   1     c     n3    hn    hn         0.0000
- 1.0   1     hn    n3    c     hn         0.0000
- 1.0   1     c     n3    c     c          0.0000
- 1.0   1     h     cp    cp    np         0.0000
- 1.0   1     h     cp    np    cp         0.0000
- 1.0   1     cp    cp    h     np         0.0000
- 1.0   1     np    cp    h     np         0.0000
- 1.0   1     np    cp    np    h          0.0000
- 1.0   1     cp    np    hn    cp         0.0000
- 1.0   1     cp    np    cp    hn         0.0000
- 1.0   1     cp    cp    h     c5         0.0000
- 1.0   1     h     cp    cp    c5         0.0000
- 1.0   1     h     cp    c5    cp         0.0000
- 1.0   1     c5    c5    c5    cp         0.0000
- 1.0   1     c5    c5    cp    c5         0.0000
- 1.0   1     np    c5    cp    c5         0.0000
- 1.0   1     cp    c5    np    c5         0.0000
- 1.0   1     cp    c5    c5    np         0.0000
- 1.0   1     hn    np    c5    c5         0.0000
- 1.0   1     c5    np    hn    c5         0.0000
- 1.0   1     h     c5    np    c5         0.0000
- 1.0   1     np    c5    h     c5         0.0000
- 1.0   1     h     c5    c5    np         0.0000
- 1.0   1     h     c5    c5    c5         0.0000
- 1.0   1     c5    c5    h     c5         0.0000
- 1.0   1     h     c     c     c5         0.0000
- 1.0   1     h     c     c5    c          0.0000
- 1.0   1     c     c     h     c5         0.0000
- 1.0   1     h     c     c5    h          0.0000
- 1.0   1     h     c     h     c5         0.0000
- 1.0   1     c5    c5    c     c5         0.0000
- 1.0   1     c     c5    c5    c5         0.0000
- 1.0   1     np    c5    c     c5         0.0000
- 1.0   1     c     c5    np    c5         0.0000
- 1.0   1     c     c5    c5    np         0.0000
- 1.0   1     h     c5    np    np         0.0000
- 1.0   1     np    c5    h     np         0.0000
- 1.0   1     n     c'    n     n          0.0000
- 1.0   1     np    cp    np    n          0.0000
- 1.0   1     np    cp    n     np        -8.0000
- 1.0   1     cp    n     hn    hn         0.0000
- 1.0   1     hn    n     cp    hn        -8.0000
- 1.0   1     c     c     n3    c'        -7.9000
- 1.0   1     c     c     c'    n3        -7.9000
- 1.0   1     c'    c     c     n3        -7.9000
- 1.0   1     h     c     n3    c'        -7.9000
- 1.0   1     h     c     c'    n3        -7.9000
- 1.0   1     c'    c     h     n3        -7.9000
- 1.0   1     n     cp    np    cp         0.0000
- 1.0   1     n     cp    cp    np         0.0000
- 1.0   1     cp    cp    n     np         0.0000
- 1.0   1     h     c     cp    cp         0.0000
- 1.0   1     cp    c     h     cp         0.0000
- 1.0   1     o'    c'    n     c=         0.0000
- 1.0   1     o'    c'    c=    n          0.0000
- 1.0   1     n     c'    o'    c=         0.0000
- 1.0   1     c     c=    c'    c=         0.0000
- 1.0   1     c'    c=    c     c=         0.0000
- 1.0   1     c     c=    c=    c'         0.0000
- 1.0   1     h     c     c=    c=         0.0000
- 1.0   1     h     c     c=    h          0.0000
- 1.0   1     c=    c     h     c=         0.0000
- 1.0   1     h     c     h     c=         0.0000
- 1.0   1     h     c=    c=    np         0.0000
- 1.0   1     np    c=    h     c=         0.0000
- 1.0   1     h     c=    np    c=         0.0000
- 1.0   1     h     c=    c     c=         0.0000
- 1.0   1     h     c=    c=    c          0.0000
- 1.0   1     c     c=    h     c=         0.0000
- 1.0   1     c     np    c=    c=         0.0000
- 1.0   1     c=    np    c     c=         0.0000
- 1.0   1     h     c     n     c=         0.0000
- 1.0   1     c=    c     h     n          0.0000
- 1.0   1     c'    c     n     c=         0.0000
- 1.0   1     h     c     c=    n          0.0000
- 1.0   1     c'    c     c=    n          0.0000
- 1.0   1     c=    c     c'    n          0.0000
- 1.0   1     c'    c     h     c=         0.0000
- 1.0   1     h     c     c=    c'         0.0000
- 1.0   1     h     c     c'    c=         0.0000
- 1.0   1     c     c     np    o          0.0000
- 1.0   1     h     c     np    c          0.0000
- 1.0   1     o     c     c     np         0.0000
- 1.0   1     h     c     c     np         0.0000
- 1.0   1     h     c     np    o          0.0000
- 1.0   1     c     c     o     np         0.0000
- 1.0   1     h     c     o     np         0.0000
- 1.0   1     c     c     h     np         0.0000
- 1.0   1     o     c     h     np         0.0000
- 1.0   1     c5    np    c     c5         0.0000
- 1.0   1     c     np    c5    c5         0.0000
- 1.0   1     np    c5    c5    c5         0.0000
- 1.0   1     np    c5    np    c5         0.0000
- 1.0   1     n     cp    np    c5         0.0000
- 1.0   1     np    cp    n     c5         0.0000
- 1.0   1     n     cp    c5    np         0.0000
- 1.0   1     np    c5    c5    np         0.0000
- 1.0   1     o-    p     o     o-         0.0000
- 1.0   1     o     p     o-    o-         0.0000
- 1.0   1     o-    p     o-    o-         0.0000
- 1.0   1     h     p     o-    o-        30.0000
- 1.0   1     o-    p     h     o-        30.0000
- 1.0   1     o'    p     o     o          0.0000
- 1.0   1     o'    p     o     o'         0.0000
- 1.0   1     o     p     o'    o          0.0000
- 1.0   1     o'    p     o'    o          0.0000
-
-
-
-#morse_bond     cvff_auto                                  
-
-> E = D * (1 - exp(-ALPHA*(R - R0)))^2                      
-
-!Ver  Ref     I     J          R0         D           ALPHA 
-!---- ---    ----  ----     -------    --------      -------
- 2.0  18     c3m_   c3m_      1.5100     88.0000      1.9150
- 2.0  18     c3m_   c4m_      1.5260     88.0000      1.9150
- 2.0  18     c3m_   c_        1.5260     88.0000      1.9150
- 2.0  18     c3m_   c'_       1.5200     76.0000      1.9300
- 2.0  18     c3m_   cp_       1.5100     76.0000      1.9300
- 2.0  18     c3m_   c=_       1.5000     80.7000      2.0000
- 2.0  18     c3m_   c=_1      1.5000     80.7000      2.0000
- 2.0  18     c3m_   c=_2      1.5000     80.7000      2.0000
- 2.0  18     c3m_   c=_3      1.5000     80.7000      2.0000
- 2.0  18     c3m_   ct_       1.4000     85.0000      2.0000
- 2.0  18     c3m_   na_       1.4700     68.0000      2.2900
- 2.0  18     c3m_   n3m_      1.4850     68.0000      2.2900
- 2.0  18     c3m_   n4m_      1.4700     68.0000      2.2900
- 2.0  18     c3m_   n_        1.4600     72.0000      2.2900
- 2.0  18     c3m_   np_       1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_       1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_1      1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_2      1.4750     84.2000      2.0000
- 2.0  18     c3m_   n=_3      1.4750     84.2000      2.0000
- 2.0  18     c3m_   n+_       1.4620     67.7209      2.0000
- 2.0  18     c3m_   o_        1.4250     68.3000      2.0000
- 2.0  18     c3m_   o'_       1.3800     79.7371      2.0000
- 2.0  18     c3m_   o3e_      1.4340     68.3000      2.0000
- 2.0  18     c3m_   o4e_      1.4250     68.3000      2.0000
- 2.0  18     c3m_   op_       1.3800     86.6371      2.0000
- 2.0  18     c3m_   s_        1.8000     57.0000      2.0000
- 2.0  18     c3m_   sp_       1.7700     60.6331      2.0000
- 2.0  18     c3m_   s'_       1.7700     64.3331      2.0000
- 2.0  18     c3m_   s3e_      1.8000     57.0000      2.0000
- 2.0  18     c3m_   s4e_      1.8000     57.0000      2.0000
- 2.0  18     c3m_   h_        1.1050    108.6000      1.7710
- 2.0  18     c3m_   p_        1.7500     62.2836      2.0000
- 2.0  18     c3m_   f_        1.3630    124.0000      2.0000
- 2.0  18     c3m_   cl_       1.7610     78.5000      2.0000
- 2.0  18     c3m_   br_       1.9200     55.9000      2.0000
- 2.0  18     c3m_   si_       1.8090     59.5000      2.0000
- 2.0  18     c3m_   i_        2.1200     50.0000      2.0000
- 2.0  18     c4m_   c4m_      1.5520     88.0000      1.9150
- 2.0  18     c4m_   c_        1.5260     88.0000      1.9150
- 2.0  18     c4m_   c'_       1.5200     76.0000      1.9300
- 2.0  18     c4m_   cp_       1.5100     76.0000      1.9300
- 2.0  18     c4m_   c=_       1.5000     80.7000      2.0000
- 2.0  18     c4m_   c=_1      1.5000     80.7000      2.0000
- 2.0  18     c4m_   c=_2      1.5000     80.7000      2.0000
- 2.0  18     c4m_   c=_3      1.5000     80.7000      2.0000
- 2.0  18     c4m_   ct_       1.4000     85.0000      2.0000
- 2.0  18     c4m_   na_       1.4700     68.0000      2.2900
- 2.0  18     c4m_   n3m_      1.4700     68.0000      2.2900
- 2.0  18     c4m_   n4m_      1.4670     68.0000      2.2900
- 2.0  18     c4m_   n_        1.4600     72.0000      2.2900
- 2.0  18     c4m_   np_       1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_       1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_1      1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_2      1.4750     84.2000      2.0000
- 2.0  18     c4m_   n=_3      1.4750     84.2000      2.0000
- 2.0  18     c4m_   n+_       1.4620     67.7209      2.0000
- 2.0  18     c4m_   o_        1.4250     68.3000      2.0000
- 2.0  18     c4m_   o'_       1.3800     79.7371      2.0000
- 2.0  18     c4m_   o3e_      1.4250     68.3000      2.0000
- 2.0  18     c4m_   o4e_      1.4462     68.3000      2.0000
- 2.0  18     c4m_   op_       1.3800     86.6371      2.0000
- 2.0  18     c4m_   s_        1.8000     57.0000      2.0000
- 2.0  18     c4m_   sp_       1.7700     60.6331      2.0000
- 2.0  18     c4m_   s'_       1.7700     64.3331      2.0000
- 2.0  18     c4m_   s3e_      1.8000     57.0000      2.0000
- 2.0  18     c4m_   s4e_      1.8470     57.0000      2.0000
- 2.0  18     c4m_   h_        1.1050    108.6000      1.7710
- 2.0  18     c4m_   p_        1.7500     62.2836      2.0000
- 2.0  18     c4m_   f_        1.3630    124.0000      2.0000
- 2.0  18     c4m_   cl_       1.7610     78.5000      2.0000
- 2.0  18     c4m_   br_       1.9200     55.9000      2.0000
- 2.0  18     c4m_   si_       1.8090     59.5000      2.0000
- 2.0  18     c4m_   i_        2.1200     50.0000      2.0000
- 2.0  18     c_     n3m_      1.4700     68.0000      2.2900
- 2.0  18     c_     n4m_      1.4700     68.0000      2.2900
- 2.0  18     c'_    n3m_      1.4460     68.0000      2.0000
- 2.0  18     c'_    n4m_      1.4000     83.0000      2.0000
- 2.0  18     c'_    s3e_      1.7700     58.0627      1.7361
- 2.0  18     c'_    s4e_      1.7700     58.0627      1.7361
- 2.0  18     cp_    n3m_      1.4200     70.0000      2.0000
- 2.0  18     cp_    n4m_      1.4200     70.0000      2.0000
- 2.0  18     cp_    s3e       1.7300     57.0000      2.0000
- 2.0  18     cp_    s4e       1.7300     57.0000      2.0000
- 2.0  18     c=_    n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_    n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_1   n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_1   n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_2   n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_2   n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_3   n3m_      1.4370     68.4292      2.0000
- 2.0  18     c=_3   n4m_      1.4370     68.4292      2.0000
- 2.0  18     c=_    s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_    s4e_      1.7750     63.7360      2.0000
- 2.0  18     c=_1   s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_1   s4e_      1.7750     63.7360      2.0000
- 2.0  18     c=_2   s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_2   s4e_      1.7750     63.7360      2.0000
- 2.0  18     c=_3   s3e_      1.7750     63.7360      2.0000
- 2.0  18     c=_3   s4e_      1.7750     63.7360      2.0000
- 2.0  18     ct_    n3m_      1.3820     71.7024      2.0000
- 2.0  18     ct_    n4m_      1.3820     71.7024      2.0000
- 2.0  18     ct_    s3e_      1.7200     67.8582      2.0000
- 2.0  18     ct_    s4e_      1.7200     67.8582      2.0000
- 2.0  18     na_    n3m_      1.3940     55.2000      2.0000
- 2.0  18     na_    n4m_      1.3940     55.2000      2.0000
- 2.0  18     na_    s3e_      1.7320     51.7351      2.0000
- 2.0  18     na_    s4e_      1.7320     51.7351      2.0000
- 2.0  18     n3m_   n3m_      1.3940     55.2000      2.0000
- 2.0  18     n3m_   n4m_      1.3940     55.2000      2.0000
- 2.0  18     n3m_   n_        1.3670     55.4242      2.0000
- 2.0  18     n3m_   np_       1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_       1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_1      1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_2      1.3670     68.6242      2.0000
- 2.0  18     n3m_   n=_3      1.3670     68.6242      2.0000
- 2.0  18     n3m_   n+_       1.3940     52.7898      2.0000
- 2.0  18     n3m_   o_        1.3250     75.3375      2.0000
- 2.0  18     n3m_   op_       1.3120     68.5440      2.0000
- 2.0  18     n3m_   o'_       1.3120     61.6440      2.0000
- 2.0  18     n3m_   s_        1.7320     51.7351      2.0000
- 2.0  18     n3m_   sp_       1.7020     47.7438      2.0000
- 2.0  18     n3m_   s'_       1.7020     51.4438      2.0000
- 2.0  18     n3m_   s3e_      1.7320     51.7351      2.0000
- 2.0  18     n3m_   s4e_      1.7320     51.7351      2.0000
- 2.0  18     n3m_   p_        1.6820     52.6350      2.0000
- 2.0  18     n3m_   h_        1.0260     88.0000      2.2800
- 2.0  18     n3m_   f_        1.3520     50.2463      2.0000
- 2.0  18     n3m_   cl_       1.6890     56.6065      2.0000
- 2.0  18     n3m_   br_       1.8370     50.9585      2.0000
- 2.0  18     n3m_   i_        2.0230     46.0026      2.0000
- 2.0  18     n3m_   si_       1.7920     51.1059      2.0000
- 2.0  18     n4m_   n4m_      1.3940     55.2000      2.0000
- 2.0  18     n4m_   n_        1.3670     55.4242      2.0000
- 2.0  18     n4m_   np_       1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_       1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_1      1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_2      1.3670     68.6242      2.0000
- 2.0  18     n4m_   n=_3      1.3670     68.6242      2.0000
- 2.0  18     n4m_   n+_       1.3940     52.7898      2.0000
- 2.0  18     n4m_   o_        1.3250     75.3375      2.0000
- 2.0  18     n4m_   op_       1.3120     68.5440      2.0000
- 2.0  18     n4m_   o'_       1.3120     61.6440      2.0000
- 2.0  18     n4m_   s_        1.7320     51.7351      2.0000
- 2.0  18     n4m_   sp_       1.7020     47.7438      2.0000
- 2.0  18     n4m_   s'_       1.7020     51.4438      2.0000
- 2.0  18     n4m_   s3e_      1.7320     51.7351      2.0000
- 2.0  18     n4m_   s4e_      1.7320     51.7351      2.0000
- 2.0  18     n4m_   p_        1.6820     52.6350      2.0000
- 2.0  18     n4m_   h_        1.0260     88.0000      2.2800
- 2.0  18     n4m_   f_        1.3520     50.2463      2.0000
- 2.0  18     n4m_   cl_       1.6890     56.6065      2.0000
- 2.0  18     n4m_   br_       1.8370     50.9585      2.0000
- 2.0  18     n4m_   i_        2.0230     46.0026      2.0000
- 2.0  18     n4m_   si_       1.7920     51.1059      2.0000
- 2.0  18     n_     s3e_      1.7050     52.6552      2.0000
- 2.0  18     n_     s4e_      1.7050     52.6552      2.0000
- 2.0  18     np_    s3e_      1.7050     65.8552      2.0000
- 2.0  18     np_    s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_    s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_    s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_1   s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_1   s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_2   s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_2   s4e_      1.7050     65.8552      2.0000
- 2.0  18     n=_3   s3e_      1.7050     65.8552      2.0000
- 2.0  18     n=_3   s4e_      1.7050     65.8552      2.0000
- 2.0  18     o_     s3e_      1.6930     72.0212      2.0000
- 3.4  33     o_     beoh_     1.4000      5.7634      1.0000
- 2.0  18     o_     s4e_      1.6930     72.0212      2.0000
- 2.0  18     op_    s3e_      1.6800     66.6937      2.0000
- 2.0  18     op_    s4e_      1.6800     66.6937      2.0000
- 2.0  18     o'_    s3e_      1.6500     59.8936      2.0000
- 2.0  18     o'_    s4e_      1.6500     59.8936      2.0000
- 2.0  18     s_     s3e_      2.1000     40.0000      2.0000
- 2.0  18     s_     s4e_      2.1000     40.0000      2.0000
- 2.0  18     sp_    s3e_      2.0400     43.7815      2.0000
- 2.0  18     sp_    s4e_      2.0400     43.7815      2.0000
- 2.0  18     s'_    s3e_      2.0400     47.4815      2.0000
- 2.0  18     s'_    s4e_      2.0400     47.4815      2.0000
- 2.0  18     s3e_   s3e_      2.0000     45.0000      2.0000
- 2.0  18     s3e_   s4e_      2.0000     45.0000      2.0000
- 2.0  18     s3e_   p_        2.0200     46.7198      2.0000
- 2.0  18     s3e_   h_        1.3300     87.5000      1.7700
- 2.0  18     s3e_   f_        1.6900     51.2046      2.0000
- 2.0  18     s3e_   cl_       2.0270     53.0203      2.0000
- 2.0  18     s3e_   br_       2.1750     46.9709      2.0000
- 2.0  18     s3e_   i_        2.3610     41.9406      2.0000
- 2.0  18     s3e_   si_       2.1300     44.3232      2.0000
- 2.0  18     s4e_   s4e_      2.0000     45.0000      2.0000
- 2.0  18     s4e_   p_        2.0200     46.7198      2.0000
- 2.0  18     s4e_   h_        1.3300     87.5000      1.7700
- 2.0  18     s4e_   f_        1.6900     51.2046      2.0000
- 2.0  18     s4e_   cl_       2.0270     53.0203      2.0000
- 2.0  18     s4e_   br_       2.1750     46.9709      2.0000
- 2.0  18     s4e_   i_        2.3610     41.9406      2.0000
- 2.0  18     s4e_   si_       2.1300     44.3232      2.0000
- 2.0  18     c_     c_        1.5260     88.0000      1.9150
- 2.0  18     c_     c'_       1.5200     76.0000      1.9300
- 2.0  18     c_     cp_       1.5100     76.0000      1.9300
- 2.0  18     c_     c=_       1.5000     80.7000      2.0000
- 2.0  18     c_     c=_1      1.5000     80.7000      2.0000
- 2.0  18     c_     c=_2      1.5000     80.7000      2.0000
- 2.0  18     c_     c=_3      1.5000     80.7000      2.0000
- 2.0  18     c_     ct_       1.4000     85.0000      2.0000
- 2.0  18     c_     na_       1.4700     68.0000      2.2900
- 2.0  18     c_     n_        1.4600     72.0000      2.2900
- 2.0  18     c_     np_       1.4750     84.2000      2.0000
- 2.0  18     c_     n=_       1.4750     84.2000      2.0000
- 2.0  18     c_     n=_1      1.4750     84.2000      2.0000
- 2.0  18     c_     n=_2      1.4750     84.2000      2.0000
- 2.0  18     c_     n=_3      1.4750     84.2000      2.0000
- 2.0  18     c_     n+_       1.4620     67.7209      2.0000
- 2.0  18     c_     o_        1.4250     68.3000      2.0000
- 2.0  18     c_     op_       1.3800     86.6371      2.0000
- 2.0  18     c_     o'_       1.3800     79.7371      2.0000
- 2.0  18     c_     s_        1.8000     57.0000      2.0000
- 2.0  18     c_     sp_       1.7700     60.6331      2.0000
- 2.0  18     c_     s'_       1.7700     64.3331      2.0000
- 2.0  18     c_     h_        1.1050    108.6000      1.7710
- 2.0  18     c_     p_        1.7500     62.2836      2.0000
- 2.0  18     c_     f_        1.3630    124.0000      2.0000
- 2.0  18     c_     cl_       1.7610     78.5000      2.0000
- 2.0  18     c_     br_       1.9200     55.9000      2.0000
- 2.0  18     c_     si_       1.8090     59.5000      2.0000
- 2.0  18     c_     i_        2.1200     50.0000      2.0000
- 2.0  18     c'_    c'_       1.5000     66.6000      2.0000
- 2.0  18     c'_    cp_       1.5000     71.0829      2.0000
- 2.0  18     c'_    c=_       1.5000     80.7000      2.0000
- 2.0  18     c'_    c=_1      1.5000     80.7000      2.0000
- 2.0  18     c'_    c=_2      1.5000     80.7000      2.0000
- 2.0  18     c'_    c=_3      1.5000     80.7000      2.0000
- 2.0  18     c'_    ct_       1.4200     77.7873      2.0000
- 2.0  18     c'_    n_        1.3600     97.0000      2.0000
- 2.0  18     c'_    n=_       1.4050     74.0749      2.0000
- 2.0  18     c'_    n=_1      1.4050     74.0749      2.0000
- 2.0  18     c'_    n=_2      1.4050     74.0749      2.0000
- 2.0  18     c'_    n=_3      1.4050     74.0749      2.0000
- 2.0  18     c'_    np_       1.4050     74.0749      2.0000
- 2.0  18     c'_    o_        1.3400    100.0000      2.0000
- 2.0  18     c'_    o'_       1.2200    145.0000      2.0600
- 2.0  18     c'_    o-_       1.2500    135.0000      2.0600
- 2.0  18     c'_    op_       1.3500     73.5252      2.0000
- 2.0  18     c'_    s_        1.7700     58.0627      1.7361
- 2.0  18     c'_    s'_       1.6110    169.3000      1.7361
- 2.0  18     c'_    s-_       1.6800     93.0000      1.7361
- 2.0  18     c'_    sp_       1.7400     53.8383      2.0000
- 2.0  18     c'_    h_        1.1050    108.6000      1.7710
- 2.0  18     c'_    p_        1.7200     60.3455      2.0000
- 2.0  18     c'_    f_        1.3900     54.4273      2.0000
- 2.0  18     c'_    cl_       1.7270     62.4647      2.0000
- 2.0  18     c'_    br_       1.8750     57.0702      2.0000
- 2.0  18     c'_    si_       1.8300     59.8388      2.0000
- 2.0  18     c'_    i_        2.0610     52.1506      2.0000
- 2.0  18     cp_    cp_       1.3900    120.0000      2.0000
- 2.0  18     cp_    c=_       1.5000     80.7000      2.0000
- 2.0  18     cp_    c=_1      1.5000     80.7000      2.0000
- 2.0  18     cp_    c=_2      1.5000     80.7000      2.0000
- 2.0  18     cp_    c=_3      1.5000     80.7000      2.0000
- 2.0  18     cp_    ct_       1.4000     80.4179      2.0000
- 2.0  18     cp_    na_       1.4120     64.4438      2.0000
- 2.0  18     cp_    n_        1.4200     70.0000      2.0000
- 2.0  18     cp_    n=_       1.3850     79.0095      2.0000
- 2.0  18     cp_    n=_1      1.3850     79.0095      2.0000
- 2.0  18     cp_    n=_2      1.3850     79.0095      2.0000
- 2.0  18     cp_    n=_3      1.3850     79.0095      2.0000
- 2.0  18     cp_    np_       1.3500    110.0000      2.0000
- 2.0  18     cp_    n+_       1.4120     62.8336      2.0000
- 2.0  18     cp_    o_        1.3700     96.0000      2.0000
- 2.0  18     cp_    o'_       1.3300     74.3713      2.0000
- 2.0  18     cp_    op_       1.3700    105.0000      2.0000
- 2.0  18     cp_    s_        1.7300     57.0000      2.0000
- 2.0  18     cp_    s'_       1.7200     59.9506      2.0000
- 2.0  18     cp_    sp_       1.7106     80.0000      2.0000
- 2.0  18     cp_    h_        1.0800    116.0000      1.7700
- 2.0  18     cp_    p_        1.7000     58.7607      2.0000
- 2.0  18     cp_    f_        1.3630    124.0000      2.0000
- 2.0  18     cp_    cl_       1.7610     78.5000      2.0000
- 2.0  18     cp_    br_       1.9200     55.9000      2.0000
- 2.0  18     cp_    i_        2.0410     54.3628      2.0000
- 2.0  18     cp_    si_       1.8100     56.2919      2.0000
- 2.0  18     ci_    ci_       1.3900     70.0000      2.0000
- 2.0  18     ci_    ni_       1.3800     80.0000      2.0000
- 2.0  18     ci_    h_        1.0800    116.0000      1.7700
- 2.0  18     c=_    c=_       1.3300    163.8000      2.0000
- 2.0  18     c=_3   c=_3      1.3300    163.8000      2.0000
- 2.0  18     c=_1   c=_3      1.3300    163.8000      2.0000
- 2.0  18     c=_2   c=_2      1.4100    120.0000      2.0000
- 2.0  18     c=_1   c=_2      1.4800     80.0000      2.0000
- 2.0  18     c=_1   c=_1      1.4800     80.0000      2.0000
- 2.0  18     c=_2   c=_3      1.4800     80.0000      2.0000
- 2.0  18     c=_    ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_    na_       1.4370     68.4292      2.0000
- 2.0  18     c=_    n_        1.4100     69.7685      2.0000
- 2.0  18     c=_1   ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_1   na_       1.4370     68.4292      2.0000
- 2.0  18     c=_1   n_        1.4100     69.7685      2.0000
- 2.0  18     c=_2   ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_2   na_       1.4370     68.4292      2.0000
- 2.0  18     c=_2   n_        1.4100     69.7685      2.0000
- 2.0  18     c=_3   ct_       1.4250     84.4106      2.0000
- 2.0  18     c=_3   na_       1.4370     68.4292      2.0000
- 2.0  18     c=_3   n_        1.4100     69.7685      2.0000
- 2.0  18     c=_    n=_       1.2600    140.0000      2.0000
- 2.0  18     c=_3   n=_3      1.2600    140.0000      2.0000
- 2.0  18     c=_1   n=_3      1.2600    140.0000      2.0000
- 2.0  18     c=_3   n=_1      1.2600    140.0000      2.0000
- 2.0  18     c=_2   n=_2      1.3430    123.3817      2.0000
- 2.0  18     c=_1   n=_2      1.4100     82.9685      2.0000
- 2.0  18     c=_2   n=_1      1.4100     82.9685      2.0000
- 2.0  18     c=_1   n=_1      1.4100     82.9685      2.0000
- 2.0  18     c=_3   n=_2      1.4100     82.9685      2.0000
- 2.0  18     c=_2   n=_3      1.4100     82.9685      2.0000
- 2.0  18     c=_    np_       1.4100     82.9685      2.0000
- 2.0  18     c=_    o_        1.3680     88.7997      2.0000
- 2.0  18     c=_    op_       1.3550     85.1279      2.0000
- 2.0  18     c=_    o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_    h_        1.0900     90.4000      2.0000
- 2.0  18     c=_    p_        1.7250     62.7497      2.0000
- 2.0  18     c=_    s_        1.7750     63.7360      2.0000
- 2.0  18     c=_    sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_    s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_    f_        1.3950     71.2830      2.0000
- 2.0  18     c=_    cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_    br_       1.8800     63.4252      2.0000
- 2.0  18     c=_    i_        2.0660     58.3608      2.0000
- 2.0  18     c=_    si_       1.8350     60.2606      2.0000
- 2.0  18     c=_1   np_       1.4100     82.9685      2.0000
- 2.0  18     c=_1   o_        1.3680     88.7997      2.0000
- 2.0  18     c=_1   op_       1.3550     85.1279      2.0000
- 2.0  18     c=_1   o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_1   h_        1.0900     90.4000      2.0000
- 2.0  18     c=_1   p_        1.7250     62.7497      2.0000
- 2.0  18     c=_1   s_        1.7750     63.7360      2.0000
- 2.0  18     c=_1   sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_1   s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_1   f_        1.3950     71.2830      2.0000
- 2.0  18     c=_1   cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_1   br_       1.8800     63.4252      2.0000
- 2.0  18     c=_1   i_        2.0660     58.3608      2.0000
- 2.0  18     c=_1   si_       1.8350     60.2606      2.0000
- 2.0  18     c=_2   np_       1.4100     82.9685      2.0000
- 2.0  18     c=_2   o_        1.3680     88.7997      2.0000
- 2.0  18     c=_2   op_       1.3550     85.1279      2.0000
- 2.0  18     c=_2   o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_2   h_        1.0900     90.4000      2.0000
- 2.0  18     c=_2   p_        1.7250     62.7497      2.0000
- 2.0  18     c=_2   s_        1.7750     63.7360      2.0000
- 2.0  18     c=_2   sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_2   s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_2   f_        1.3950     71.2830      2.0000
- 2.0  18     c=_2   cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_2   br_       1.8800     63.4252      2.0000
- 2.0  18     c=_2   i_        2.0660     58.3608      2.0000
- 2.0  18     c=_2   si_       1.8350     60.2606      2.0000
- 2.0  18     c=_3   np_       1.4100     82.9685      2.0000
- 2.0  18     c=_3   o_        1.3680     88.7997      2.0000
- 2.0  18     c=_3   op_       1.3550     85.1279      2.0000
- 2.0  18     c=_3   o'_       1.3550     78.2279      2.0000
- 2.0  18     c=_3   h_        1.0900     90.4000      2.0000
- 2.0  18     c=_3   p_        1.7250     62.7497      2.0000
- 2.0  18     c=_3   s_        1.7750     63.7360      2.0000
- 2.0  18     c=_3   sp_       1.7450     60.2470      2.0000
- 2.0  18     c=_3   s'_       1.7450     63.9470      2.0000
- 2.0  18     c=_3   f_        1.3950     71.2830      2.0000
- 2.0  18     c=_3   cl_       1.7320     69.6283      2.0000
- 2.0  18     c=_3   br_       1.8800     63.4252      2.0000
- 2.0  18     c=_3   i_        2.0660     58.3608      2.0000
- 2.0  18     c=_3   si_       1.8350     60.2606      2.0000
- 2.0  18     cr_    n=_       1.2600    140.0000      2.0000
- 2.0  18     cr_    n=_1      1.2600    140.0000      2.0000
- 2.0  18     cr_    n=_2      1.2600    140.0000      2.0000
- 2.0  18     cr_    n=_3      1.2600    140.0000      2.0000
- 2.0  18     cr_    n_        1.3200     97.0000      2.0000
- 2.0  18     ct_    ct_       1.2040    200.0000      2.0000
- 2.0  18     ct_    nt_       1.1580    220.0000      2.0000
- 2.0  18     ct_    na_       1.3820     71.7024      2.0000
- 2.0  18     ct_    n_        1.3550     72.3612      2.0000
- 2.0  18     ct_    n=_       1.3550     85.5612      2.0000
- 2.0  18     ct_    n=_1      1.3550     85.5612      2.0000
- 2.0  18     ct_    n=_2      1.3550     85.5612      2.0000
- 2.0  18     ct_    n=_3      1.3550     85.5612      2.0000
- 2.0  18     ct_    n+_       1.3820     69.5942      2.0000
- 2.0  18     ct_    o_        1.3130     91.9541      2.0000
- 2.0  18     ct_    s_        1.7200     67.8582      2.0000
- 2.0  18     ct_    op_       1.3000     86.6170      2.0000
- 2.0  18     ct_    o'_       1.3000     79.7170      2.0000
- 2.0  18     ct_    sp_       1.6900     64.0086      2.0000
- 2.0  18     ct_    s'_       1.6900     67.7086      2.0000
- 2.0  18     ct_    p_        1.6700     68.3667      2.0000
- 2.0  18     ct_    h_        1.0530    101.1528      1.7700
- 2.0  18     ct_    f_        1.3400     69.5983      2.0000
- 2.0  18     ct_    cl_       1.6770     73.0488      2.0000
- 2.0  18     ct_    br_       1.8250     67.2132      2.0000
- 2.0  18     ct_    i_        2.0110     62.2317      2.0000
- 2.0  18     ct_    si_       1.7800     66.8241      2.0000
- 2.0  18     na_    na_       1.3940     55.2000      2.0000
- 2.0  18     na_    n_        1.3670     55.4242      2.0000
- 2.0  18     na_    np_       1.3670     68.6242      2.0000
- 2.0  18     na_    n=_       1.3670     68.6242      2.0000
- 2.0  18     na_    n=_1      1.3670     68.6242      2.0000
- 2.0  18     na_    n=_2      1.3670     68.6242      2.0000
- 2.0  18     na_    n=_3      1.3670     68.6242      2.0000
- 2.0  18     na_    n+_       1.3940     52.7898      2.0000
- 2.0  18     na_    o_        1.3250     75.3375      2.0000
- 2.0  18     na_    s_        1.7320     51.7351      2.0000
- 2.0  18     na_    op_       1.3120     68.5440      2.0000
- 2.0  18     na_    o'_       1.3120     61.6440      2.0000
- 2.0  18     na_    sp_       1.7020     47.7438      2.0000
- 2.0  18     na_    s'_       1.7020     51.4438      2.0000
- 2.0  18     na_    p_        1.6820     52.6350      2.0000
- 2.0  18     na_    h_        1.0260     88.0000      2.2800
- 2.0  18     na_    f_        1.3520     50.2463      2.0000
- 2.0  18     na_    cl_       1.6890     56.6065      2.0000
- 2.0  18     na_    br_       1.8370     50.9585      2.0000
- 2.0  18     na_    i_        2.0230     46.0026      2.0000
- 2.0  18     na_    si_       1.7920     51.1059      2.0000
- 2.0  18     n_     n_        1.3400     55.0000      2.0000
- 2.0  18     n_     np_       1.3400     68.2000      2.0000
- 2.0  18     n_     n=_       1.3400     68.2000      2.0000
- 2.0  18     n_     n=_1      1.3400     68.2000      2.0000
- 2.0  18     n_     n=_2      1.3400     68.2000      2.0000
- 2.0  18     n_     n=_3      1.3400     68.2000      2.0000
- 2.0  18     n_     n+_       1.3670     52.6590      2.0000
- 2.0  18     n_     o_        1.2980     75.3158      2.0000
- 2.0  18     n_     s_        1.7050     52.6552      2.0000
- 2.0  18     n_     op_       1.2850     66.7770      2.0000
- 2.0  18     n_     o'_       1.2850     59.8770      2.0000
- 2.0  18     n_     sp_       1.6750     48.3711      2.0000
- 2.0  18     n_     s'_       1.6750     52.0711      2.0000
- 2.0  18     n_     p_        1.6550     54.9881      2.0000
- 2.0  18     n_     h_        1.0260     93.0000      2.2800
- 2.0  18     n_     f_        1.3250     47.3464      2.0000
- 2.0  18     n_     cl_       1.6620     56.8901      2.0000
- 2.0  18     n_     br_       1.8100     51.5995      2.0000
- 2.0  18     n_     i_        1.9960     46.6743      2.0000
- 2.0  18     n_     si_       1.7650     54.2016      2.0000
- 2.0  18     np_    np_       1.3400    102.0000      2.0000
- 2.0  18     np_    n=_       1.3400     81.4000      2.0000
- 2.0  18     np_    n=_1      1.3400     81.4000      2.0000
- 2.0  18     np_    n=_2      1.3400     81.4000      2.0000
- 2.0  18     np_    n=_3      1.3400     81.4000      2.0000
- 2.0  18     np_    n+_       1.3670     65.8590      2.0000
- 2.0  18     np_    o_        1.2980     88.5158      2.0000
- 2.0  18     np_    o'_       1.2850     73.0770      2.0000
- 2.0  18     np_    o-_       1.2850     79.9770      2.0000
- 2.0  18     np_    op_       1.2850     79.9770      2.0000
- 2.0  18     np_    s_        1.7050     65.8552      2.0000
- 2.0  18     np_    s'_       1.6750     65.2711      2.0000
- 2.0  18     np_    sp_       1.6750     61.5711      2.0000
- 2.0  18     np_    p_        1.6550     68.1881      2.0000
- 2.0  18     np_    h_        1.0260     93.0000      2.2800
- 2.0  18     np_    f_        1.3250     60.5464      2.0000
- 2.0  18     np_    cl_       1.6620     70.0901      2.0000
- 2.0  18     np_    br_       1.8100     64.7995      2.0000
- 2.0  18     np_    i_        1.9960     59.8743      2.0000
- 2.0  18     np_    si_       1.7650     67.4016      2.0000
- 2.0  18     n=_    n=_       1.2100    162.8000      2.0000
- 2.0  18     n=_3   n=_3      1.2100    162.8000      2.0000
- 2.0  18     n=_1   n=_3      1.2100    162.8000      2.0000
- 2.0  18     n=_2   n=_2      1.2760    122.0000      2.0000
- 2.0  18     n=_1   n=_2      1.3400     81.4000      2.0000
- 2.0  18     n=_1   n=_1      1.3400     81.4000      2.0000
- 2.0  18     n=_2   n=_3      1.3400     81.4000      2.0000
- 2.0  18     n=_    n+_       1.3670     65.8590      2.0000
- 2.0  18     n=_    o_        1.2980     88.5158      2.0000
- 2.0  18     n=_1   n+_       1.3670     65.8590      2.0000
- 2.0  18     n=_1   o_        1.2980     88.5158      2.0000
- 2.0  18     n=_2   n+_       1.3670     65.8590      2.0000
- 2.0  18     n=_2   o_        1.2980     88.5158      2.0000
- 2.0  18     n=_3   n+_       1.3670     65.8590      2.0000
- 2.0  18     n=_3   o_        1.2980     88.5158      2.0000
- 2.0  18     n=_    o'_       1.1600    143.9680      2.0000
- 2.0  18     n=_1   o'_       1.2850     73.0770      2.0000
- 2.0  18     n=_2   o'_       1.2225    108.5225      2.0000
- 2.0  18     n=_3   o'_       1.1600    143.9680      2.0000
- 2.0  18     n=     o-_       1.2225    108.5225      2.0000
- 2.0  18     n=_    op_       1.2850     79.9770      2.0000
- 2.0  18     n=_1   op_       1.2850     79.9770      2.0000
- 2.0  18     n=_2   op_       1.2850     79.9770      2.0000
- 2.0  18     n=_3   op_       1.2850     79.9770      2.0000
- 2.0  18     n=_    s_        1.7050     65.8552      2.0000
- 2.0  18     n=_1   s_        1.7050     65.8552      2.0000
- 2.0  18     n=_2   s_        1.7050     65.8552      2.0000
- 2.0  18     n=_3   s_        1.7050     65.8552      2.0000
- 2.0  18     n=_    sp_       1.6750     61.5711      2.0000
- 2.0  18     n=_1   sp_       1.6750     61.5711      2.0000
- 2.0  18     n=_2   sp_       1.6750     61.5711      2.0000
- 2.0  18     n=_3   sp_       1.6750     61.5711      2.0000
- 2.0  18     n=_    s'_       1.5900    122.3100      2.0000
- 2.0  18     n=_1   s'_       1.6750     65.2711      2.0000
- 2.0  18     n=_2   s'_       1.6325     93.7906      2.0000
- 2.0  18     n=_3   s'_       1.5900    122.3100      2.0000
- 2.0  18     n=_    p_        1.6550     68.1881      2.0000
- 2.0  18     n=_    h_        1.0380    106.0338      2.2800
- 2.0  18     n=_    f_        1.3250     60.5464      2.0000
- 2.0  18     n=_    cl_       1.6620     70.0901      2.0000
- 2.0  18     n=_    br_       1.8100     64.7995      2.0000
- 2.0  18     n=_    i_        1.9960     59.8743      2.0000
- 2.0  18     n=_    si_       1.7650     67.4016      2.0000
- 2.0  18     n=_1   p_        1.6550     68.1881      2.0000
- 2.0  18     n=_1   h_        1.0380    106.0338      2.2800
- 2.0  18     n=_1   f_        1.3250     60.5464      2.0000
- 2.0  18     n=_1   cl_       1.6620     70.0901      2.0000
- 2.0  18     n=_1   br_       1.8100     64.7995      2.0000
- 2.0  18     n=_1   i_        1.9960     59.8743      2.0000
- 2.0  18     n=_1   si_       1.7650     67.4016      2.0000
- 2.0  18     n=_2   p_        1.6550     68.1881      2.0000
- 2.0  18     n=_2   h_        1.0380    106.0338      2.2800
- 2.0  18     n=_2   f_        1.3250     60.5464      2.0000
- 2.0  18     n=_2   cl_       1.6620     70.0901      2.0000
- 2.0  18     n=_2   br_       1.8100     64.7995      2.0000
- 2.0  18     n=_2   i_        1.9960     59.8743      2.0000
- 2.0  18     n=_2   si_       1.7650     67.4016      2.0000
- 2.0  18     n=_3   p_        1.6550     68.1881      2.0000
- 2.0  18     n=_3   h_        1.0380    106.0338      2.2800
- 2.0  18     n=_3   f_        1.3250     60.5464      2.0000
- 2.0  18     n=_3   cl_       1.6620     70.0901      2.0000
- 2.0  18     n=_3   br_       1.8100     64.7995      2.0000
- 2.0  18     n=_3   i_        1.9960     59.8743      2.0000
- 2.0  18     n=_3   si_       1.7650     67.4016      2.0000
- 2.0  18     n+_    n+_       1.3940     48.3901      2.0000
- 2.0  18     n+_    o_        1.3250     72.7505      2.0000
- 2.0  18     n+_    s_        1.7320     50.0292      2.0000
- 2.0  18     n+_    op_       1.3120     65.4265      2.0000
- 2.0  18     n+_    o'_       1.3120     58.5265      2.0000
- 2.0  18     n+_    sp_       1.7020     45.8238      2.0000
- 2.0  18     n+_    s'_       1.7020     49.5238      2.0000
- 2.0  18     n+_    p_        1.6820     52.2884      2.0000
- 2.0  18     n+_    h_        1.0650     88.7167      2.2800
- 2.0  18     n+_    f_        1.3520     44.5093      2.0000
- 2.0  18     n+_    cl_       1.6890     54.4312      2.0000
- 2.0  18     n+_    br_       1.8370     49.1485      2.0000
- 2.0  18     n+_    i_        2.0230     44.3191      2.0000
- 2.0  18     n+_    si_       1.7920     51.7353      2.0000
- 2.0  18     nz_    nz_       1.09758   226.8         2.6829
- 2.0  18     nt_    nt_       1.09758   226.8000      2.6829
- 2.0  18     o_     o_        1.20800   118.86        2.6484
- 2.0  18     o_     s_        1.6930     72.0212      2.0000
- 2.0  18     o_     op_       1.2430     87.6930      2.0000
- 2.0  18     o_     o'_       1.2430     80.7930      2.0000
- 2.0  18     o_     sp_       1.6330     67.9896      2.0000
- 2.0  18     o_     s'_       1.6330     71.6896      2.0000
- 2.0  18     o_     p_        1.6100     61.3000      2.0000
- 2.0  18     o_     si_       1.6650     98.2000      2.0000
- 2.0  18     o_     h_        0.9600     95.0000      2.2800
- 2.0  18     o_     f_        1.4180     56.0000      2.0000
- 2.0  18     o_     cl_       1.6500     76.7658      2.0000
- 2.0  18     o_     br_       1.7980     71.1997      2.0000
- 2.0  18     o_     i_        1.9840     66.2467      2.0000
- 2.0  18     o'_    o'_       1.1100    121.2000      2.0000
- 2.0  18     o'_    op_       1.2300     68.1000      2.0000
- 2.0  18     o'_    s_        1.5900     90.1047      2.0000
- 2.0  18     o'_    sp_       1.5600     85.3184      2.0000
- 2.0  18     o'_    s'_       1.5400    105.3797      2.0000
- 2.0  18     o'_    p_        1.4800    131.0000      2.0000
- 2.0  18     o'_    h_        0.9830    114.6152      2.0000
- 2.0  18     o'_    f_        1.2700     51.0126      2.0000
- 2.0  18     o'_    cl_       1.6070     62.9485      2.0000
- 2.0  18     o'_    br_       1.7550     58.3239      2.0000
- 2.0  18     o'_    i_        1.9410     53.3079      2.0000
- 2.0  18     o'_    si_       1.6500    113.6866      2.0000
- 2.0  18     op_    op_       1.2300     75.0000      2.0000
- 2.0  18     op_    s_        1.6800     66.6937      2.0000
- 2.0  18     op_    sp_       1.6500     61.9610      2.0000
- 2.0  18     op_    s'_       1.6200     65.7436      2.0000
- 2.0  18     op_    p_        1.6300     71.5226      2.0000
- 2.0  18     op_    h_        0.9830    121.5152      2.0000
- 2.0  18     op_    f_        1.2700     57.9126      2.0000
- 2.0  18     op_    cl_       1.6070     69.8485      2.0000
- 2.0  18     op_    br_       1.7550     65.2239      2.0000
- 2.0  18     op_    i_        1.9410     60.2079      2.0000
- 2.0  18     op_    si        1.5870     73.0600      2.0000
- 2.0  18     o-_    p_        1.4800    107.0000      2.0000
- 2.0  18     s_     s_        2.0547     45.0000      2.0000
- 2.0  18     s_     sp_       2.0400     43.7815      2.0000
- 2.0  18     s_     s'_       2.0400     47.4815      2.0000
- 2.0  18     s_     p_        2.0200     46.7198      2.0000
- 2.0  18     s_     h_        1.3300     87.5000      1.7700
- 2.0  18     s_     f_        1.6900     51.2046      2.0000
- 2.0  18     s_     cl_       2.0270     53.0203      2.0000
- 2.0  18     s_     br_       2.1750     46.9709      2.0000
- 2.0  18     s_     i_        2.3610     41.9406      2.0000
- 2.0  18     s_     si_       2.1300     44.3232      2.0000
- 2.0  18     s'_    s'_       1.9700     80.0000      2.0000
- 2.0  18     s'_    p_        1.9700     63.8131      2.0000
- 2.0  18     s'_    h_        1.3730     79.2035      2.0000
- 2.0  18     s'_    f_        1.6600     48.8255      2.0000
- 2.0  18     s'_    cl_       1.9970     52.7842      2.0000
- 2.0  18     s'_    br_       2.1450     46.9004      2.0000
- 2.0  18     s'_    i_        2.3310     41.9068      2.0000
- 2.0  18     s'_    si_       2.0800     61.8936      2.0000
- 2.0  18     s-_    p_        1.9800     52.7450      2.0000
- 2.0  18     sp_    sp_       2.0100     40.0000      2.0000
- 2.0  18     sp_    s'_       1.9900     60.0000      2.0000
- 2.0  18     sp_    p_        1.9900     43.7949      2.0000
- 2.0  18     sp_    h_        1.3730     75.5035      1.7700
- 2.0  18     sp_    f_        1.6600     45.1255      2.0000
- 2.0  18     sp_    cl_       1.9970     49.0842      2.0000
- 2.0  18     sp_    br_       2.1450     43.2004      2.0000
- 2.0  18     sp_    i_        2.3310     38.2068      2.0000
- 2.0  18     sp_    si_       2.1000     41.8565      2.0000
- 2.0  18     p_     p_        1.9700     44.0000      2.0000
- 2.0  18     p_     h_        1.4300     56.0000      2.0000
- 2.0  18     p_     f_        1.5400     57.5916      2.0000
- 2.0  18     p_     cl_       2.0430     52.2057      2.0000
- 2.0  18     p_     br_       2.1800     45.7868      2.0000
- 2.0  18     p_     i_        2.3110     40.6770      2.0000
- 2.0  18     p_     si_       1.9170     42.0518      2.0000
- 2.0  18     h_     h_        0.74611   104.207       1.9561
- 2.0  18     h_     f_        1.0230    130.1826      2.0000
- 2.0  18     h_     cl_       1.3600     86.4756      2.0000
- 2.0  18     h_     br_       1.5080     78.5432      2.0000
- 2.0  18     h_     i_        1.6940     73.0108      2.0000
- 2.0  18     h_     si_       1.4630     72.0792      2.0000
- 2.0  18     d_     d_        0.74164   106.010       1.9382
- 2.0  18     f_     f_        1.4170     37.5         2.6284
- 2.0  18     f_     cl_       1.6470     51.7795      2.0000
- 2.0  18     f_     br_       1.7950     48.3750      2.0000
- 2.0  18     f_     i_        1.9810     43.5416      2.0000
- 2.0  18     f_     si_       1.5870     74.3350      2.0000
- 2.0  18     cl_    cl_       1.988      58.066       2.0183
- 2.0  18     cl_    br_       2.1320     52.2969      2.0000
- 2.0  18     cl_    i_        2.3180     47.3349      2.0000
- 2.0  18     cl_    si_       2.0870     51.9937      2.0000
- 2.0  18     br_    br_       2.290      46.336       1.9469
- 2.0  18     br_    i_        2.4660     41.4039      2.0000
- 2.0  18     br_    si_       2.2350     45.0580      2.0000
- 2.0  18     i_     i_        2.662      36.46        1.8383
- 2.0  18     i_     si_       2.4210     39.7416      2.0000
- 2.0  18     si_    si_       2.1900     36.0000      2.0000
-
-#quadratic_bond    cvff_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver  Ref     I     J          R0         K2
-!---- ---    ----  ----     -------    --------
- 2.0  18     c3m_   c3m_      1.5100    322.7158
- 2.0  18     c3m_   c4m_      1.5260    322.7158
- 2.0  18     c3m_   c_        1.5260    322.7158
- 2.0  18     c3m_   c'_       1.5200    283.0924
- 2.0  18     c3m_   cp_       1.5100    283.0924
- 2.0  18     c3m_   c=_       1.5000    322.8000
- 2.0  18     c3m_   c=_1      1.5000    322.8000
- 2.0  18     c3m_   c=_2      1.5000    322.8000
- 2.0  18     c3m_   c=_3      1.5000    322.8000
- 2.0  18     c3m_   ct_       1.4000    340.0000
- 2.0  18     c3m_   na_       1.4700    356.5988
- 2.0  18     c3m_   n3m_      1.4850    356.5988
- 2.0  18     c3m_   n4m_      1.4700    356.5988
- 2.0  18     c3m_   n_        1.4600    377.5752
- 2.0  18     c3m_   np_       1.4750    336.8000
- 2.0  18     c3m_   n=_       1.4750    336.8000
- 2.0  18     c3m_   n=_1      1.4750    336.8000
- 2.0  18     c3m_   n=_2      1.4750    336.8000
- 2.0  18     c3m_   n=_3      1.4750    336.8000
- 2.0  18     c3m_   n+_       1.4620    270.8836
- 2.0  18     c3m_   o_        1.4250    273.2000
- 2.0  18     c3m_   o'_       1.3800    318.9484
- 2.0  18     c3m_   o3e_      1.4340    273.2000
- 2.0  18     c3m_   o4e_      1.4250    273.2000
- 2.0  18     c3m_   op_       1.3800    346.5484
- 2.0  18     c3m_   s_        1.8000    228.0000
- 2.0  18     c3m_   sp_       1.7700    242.5324
- 2.0  18     c3m_   s'_       1.7700    257.3324
- 2.0  18     c3m_   s3e_      1.8000    228.0000
- 2.0  18     c3m_   s4e_      1.8000    228.0000
- 2.0  18     c3m_   h_        1.1050    340.6175
- 2.0  18     c3m_   p_        1.7500    249.1344
- 2.0  18     c3m_   f_        1.3630    496.0000
- 2.0  18     c3m_   cl_       1.7610    314.0000
- 2.0  18     c3m_   br_       1.9200    223.6000
- 2.0  18     c3m_   si_       1.8090    238.0000
- 2.0  18     c3m_   i_        2.1200    200.0000
- 2.0  18     c4m_   c4m_      1.5520    322.7158
- 2.0  18     c4m_   c_        1.5260    322.7158
- 2.0  18     c4m_   c'_       1.5200    283.0924
- 2.0  18     c4m_   cp_       1.5100    283.0924
- 2.0  18     c4m_   c=_       1.5000    322.8000
- 2.0  18     c4m_   c=_1      1.5000    322.8000
- 2.0  18     c4m_   c=_2      1.5000    322.8000
- 2.0  18     c4m_   c=_3      1.5000    322.8000
- 2.0  18     c4m_   ct_       1.4000    340.0000
- 2.0  18     c4m_   na_       1.4700    356.5988
- 2.0  18     c4m_   n3m_      1.4700    356.5988
- 2.0  18     c4m_   n4m_      1.4670    356.5988
- 2.0  18     c4m_   n_        1.4600    377.5752
- 2.0  18     c4m_   np_       1.4750    336.8000
- 2.0  18     c4m_   n=_       1.4750    336.8000
- 2.0  18     c4m_   n=_1      1.4750    336.8000
- 2.0  18     c4m_   n=_2      1.4750    336.8000
- 2.0  18     c4m_   n=_3      1.4750    336.8000
- 2.0  18     c4m_   n+_       1.4620    270.8836
- 2.0  18     c4m_   o_        1.4250    273.2000
- 2.0  18     c4m_   o'_       1.3800    318.9484
- 2.0  18     c4m_   o3e_      1.4250    273.2000
- 2.0  18     c4m_   o4e_      1.4462    273.2000
- 2.0  18     c4m_   op_       1.3800    346.5484
- 2.0  18     c4m_   s_        1.8000    228.0000
- 2.0  18     c4m_   sp_       1.7700    242.5324
- 2.0  18     c4m_   s'_       1.7700    257.3324
- 2.0  18     c4m_   s3e_      1.8000    228.0000
- 2.0  18     c4m_   s4e_      1.8470    228.0000
- 2.0  18     c4m_   h_        1.1050    340.6175
- 2.0  18     c4m_   p_        1.7500    249.1344
- 2.0  18     c4m_   f_        1.3630    496.0000
- 2.0  18     c4m_   cl_       1.7610    314.0000
- 2.0  18     c4m_   br_       1.9200    223.6000
- 2.0  18     c4m_   si_       1.8090    238.0000
- 2.0  18     c4m_   i_        2.1200    200.0000
- 2.0  18     c_     n3m_      1.4700    356.5988
- 2.0  18     c_     n4m_      1.4700    356.5988
- 2.0  18     c'_    n3m_      1.4460    272.0000
- 2.0  18     c'_    n4m_      1.4000    332.0000
- 2.0  18     c'_    s3e_      1.7700    175.0035
- 2.0  18     c'_    s4e_      1.7700    175.0035
- 2.0  18     cp_    n3m_      1.4200    280.0000
- 2.0  18     cp_    n4m_      1.4200    280.0000
- 2.0  18     cp_    s3e       1.7300    228.0000
- 2.0  18     cp_    s4e       1.7300    228.0000
- 2.0  18     c=_    n3m_      1.4370    273.7168
- 2.0  18     c=_    n4m_      1.4370    273.7168
- 2.0  18     c=_1   n3m_      1.4370    273.7168
- 2.0  18     c=_1   n4m_      1.4370    273.7168
- 2.0  18     c=_2   n3m_      1.4370    273.7168
- 2.0  18     c=_2   n4m_      1.4370    273.7168
- 2.0  18     c=_3   n3m_      1.4370    273.7168
- 2.0  18     c=_3   n4m_      1.4370    273.7168
- 2.0  18     c=_    s3e_      1.7750    254.9440
- 2.0  18     c=_    s4e_      1.7750    254.9440
- 2.0  18     c=_1   s3e_      1.7750    254.9440
- 2.0  18     c=_1   s4e_      1.7750    254.9440
- 2.0  18     c=_2   s3e_      1.7750    254.9440
- 2.0  18     c=_2   s4e_      1.7750    254.9440
- 2.0  18     c=_3   s3e_      1.7750    254.9440
- 2.0  18     c=_3   s4e_      1.7750    254.9440
- 2.0  18     ct_    n3m_      1.3820    286.8096
- 2.0  18     ct_    n4m_      1.3820    286.8096
- 2.0  18     ct_    s3e_      1.7200    271.4328
- 2.0  18     ct_    s4e_      1.7200    271.4328
- 2.0  18     na_    n3m_      1.3940    220.8000
- 2.0  18     na_    n4m_      1.3940    220.8000
- 2.0  18     na_    s3e_      1.7320    206.9404
- 2.0  18     na_    s4e_      1.7320    206.9404
- 2.0  18     n3m_   n3m_      1.3940    220.8000
- 2.0  18     n3m_   n4m_      1.3940    220.8000
- 2.0  18     n3m_   n_        1.3670    221.6968
- 2.0  18     n3m_   np_       1.3670    274.4968
- 2.0  18     n3m_   n=_       1.3670    274.4968
- 2.0  18     n3m_   n=_1      1.3670    274.4968
- 2.0  18     n3m_   n=_2      1.3670    274.4968
- 2.0  18     n3m_   n=_3      1.3670    274.4968
- 2.0  18     n3m_   n+_       1.3940    211.1592
- 2.0  18     n3m_   o_        1.3250    301.3500
- 2.0  18     n3m_   op_       1.3120    274.1760
- 2.0  18     n3m_   o'_       1.3120    246.5760
- 2.0  18     n3m_   s_        1.7320    206.9404
- 2.0  18     n3m_   sp_       1.7020    190.9752
- 2.0  18     n3m_   s'_       1.7020    205.7752
- 2.0  18     n3m_   s3e_      1.7320    206.9404
- 2.0  18     n3m_   s4e_      1.7320    206.9404
- 2.0  18     n3m_   p_        1.6820    210.5400
- 2.0  18     n3m_   h_        1.0260    457.4592
- 2.0  18     n3m_   f_        1.3520    200.9852
- 2.0  18     n3m_   cl_       1.6890    226.4260
- 2.0  18     n3m_   br_       1.8370    203.8340
- 2.0  18     n3m_   i_        2.0230    184.0104
- 2.0  18     n3m_   si_       1.7920    204.4236
- 2.0  18     n4m_   n4m_      1.3940    220.8000
- 2.0  18     n4m_   n_        1.3670    221.6968
- 2.0  18     n4m_   np_       1.3670    274.4968
- 2.0  18     n4m_   n=_       1.3670    274.4968
- 2.0  18     n4m_   n=_1      1.3670    274.4968
- 2.0  18     n4m_   n=_2      1.3670    274.4968
- 2.0  18     n4m_   n=_3      1.3670    274.4968
- 2.0  18     n4m_   n+_       1.3940    211.1592
- 2.0  18     n4m_   o_        1.3250    301.3500
- 2.0  18     n4m_   op_       1.3120    274.1760
- 2.0  18     n4m_   o'_       1.3120    246.5760
- 2.0  18     n4m_   s_        1.7320    206.9404
- 2.0  18     n4m_   sp_       1.7020    190.9752
- 2.0  18     n4m_   s'_       1.7020    205.7752
- 2.0  18     n4m_   s3e_      1.7320    206.9404
- 2.0  18     n4m_   s4e_      1.7320    206.9404
- 2.0  18     n4m_   p_        1.6820    210.5400
- 2.0  18     n4m_   h_        1.0260    457.4592
- 2.0  18     n4m_   f_        1.3520    200.9852
- 2.0  18     n4m_   cl_       1.6890    226.4260
- 2.0  18     n4m_   br_       1.8370    203.8340
- 2.0  18     n4m_   i_        2.0230    184.0104
- 2.0  18     n4m_   si_       1.7920    204.4236
- 2.0  18     n_     s3e_      1.7050    210.6208
- 2.0  18     n_     s4e_      1.7050    210.6208
- 2.0  18     np_    s3e_      1.7050    263.4208
- 2.0  18     np_    s4e_      1.7050    263.4208
- 2.0  18     n=_    s3e_      1.7050    263.4208
- 2.0  18     n=_    s4e_      1.7050    263.4208
- 2.0  18     n=_1   s3e_      1.7050    263.4208
- 2.0  18     n=_1   s4e_      1.7050    263.4208
- 2.0  18     n=_2   s3e_      1.7050    263.4208
- 2.0  18     n=_2   s4e_      1.7050    263.4208
- 2.0  18     n=_3   s3e_      1.7050    263.4208
- 2.0  18     n=_3   s4e_      1.7050    263.4208
- 2.0  18     o_     s3e_      1.6930    288.0848
- 2.0  18     o_     s4e_      1.6930    288.0848
- 2.0  18     op_    s3e_      1.6800    266.7748
- 2.0  18     op_    s4e_      1.6800    266.7748
- 2.0  18     o'_    s3e_      1.6500    239.5744
- 2.0  18     o'_    s4e_      1.6500    239.5744
- 2.0  18     s_     s3e_      2.1000    160.0000
- 2.0  18     s_     s4e_      2.1000    160.0000
- 2.0  18     sp_    s3e_      2.0400    175.1260
- 2.0  18     sp_    s4e_      2.0400    175.1260
- 2.0  18     s'_    s3e_      2.0400    189.9260
- 2.0  18     s'_    s4e_      2.0400    189.9260
- 2.0  18     s3e_   s3e_      2.0000    180.0000
- 2.0  18     s3e_   s4e_      2.0000    180.0000
- 2.0  18     s3e_   p_        2.0200    186.8792
- 2.0  18     s3e_   h_        1.3300    274.1288
- 2.0  18     s3e_   f_        1.6900    204.8184
- 2.0  18     s3e_   cl_       2.0270    212.0812
- 2.0  18     s3e_   br_       2.1750    187.8836
- 2.0  18     s3e_   i_        2.3610    167.7624
- 2.0  18     s3e_   si_       2.1300    177.2928
- 2.0  18     s4e_   s4e_      2.0000    180.0000
- 2.0  18     s4e_   p_        2.0200    186.8792
- 2.0  18     s4e_   h_        1.3300    274.1288
- 2.0  18     s4e_   f_        1.6900    204.8184
- 2.0  18     s4e_   cl_       2.0270    212.0812
- 2.0  18     s4e_   br_       2.1750    187.8836
- 2.0  18     s4e_   i_        2.3610    167.7624
- 2.0  18     s4e_   si_       2.1300    177.2928
- 2.0  18     c_     c_        1.5260    322.7158
- 2.0  18     c_     c'_       1.5200    283.0924
- 2.0  18     c_     cp_       1.5100    283.0924
- 2.0  18     c_     c=_       1.5000    322.8000
- 2.0  18     c_     c=_1      1.5000    322.8000
- 2.0  18     c_     c=_2      1.5000    322.8000
- 2.0  18     c_     c=_3      1.5000    322.8000
- 2.0  18     c_     ct_       1.4000    340.0000
- 2.0  18     c_     na_       1.4700    356.5988
- 2.0  18     c_     n_        1.4600    377.5752
- 2.0  18     c_     np_       1.4750    336.8000
- 2.0  18     c_     n=_       1.4750    336.8000
- 2.0  18     c_     n=_1      1.4750    336.8000
- 2.0  18     c_     n=_2      1.4750    336.8000
- 2.0  18     c_     n=_3      1.4750    336.8000
- 2.0  18     c_     n+_       1.4620    270.8836
- 2.0  18     c_     o_        1.4250    273.2000
- 2.0  18     c_     op_       1.3800    346.5484
- 2.0  18     c_     o'_       1.3800    318.9484
- 2.0  18     c_     s_        1.8000    228.0000
- 2.0  18     c_     sp_       1.7700    242.5324
- 2.0  18     c_     s'_       1.7700    257.3324
- 2.0  18     c_     h_        1.1050    340.6175
- 2.0  18     c_     p_        1.7500    249.1344
- 2.0  18     c_     f_        1.3630    496.0000
- 2.0  18     c_     cl_       1.7610    314.0000
- 2.0  18     c_     br_       1.9200    223.6000
- 2.0  18     c_     si_       1.8090    238.0000
- 2.0  18     c_     i_        2.1200    200.0000
- 2.0  18     c'_    c'_       1.5000    266.4000
- 2.0  18     c'_    cp_       1.5000    284.3316
- 2.0  18     c'_    c=_       1.5000    322.8000
- 2.0  18     c'_    c=_1      1.5000    322.8000
- 2.0  18     c'_    c=_2      1.5000    322.8000
- 2.0  18     c'_    c=_3      1.5000    322.8000
- 2.0  18     c'_    ct_       1.4200    311.1492
- 2.0  18     c'_    n_        1.3600    388.0000
- 2.0  18     c'_    n=_       1.4050    296.2996
- 2.0  18     c'_    n=_1      1.4050    296.2996
- 2.0  18     c'_    n=_2      1.4050    296.2996
- 2.0  18     c'_    n=_3      1.4050    296.2996
- 2.0  18     c'_    np_       1.4050    296.2996
- 2.0  18     c'_    o_        1.3400    400.0000
- 2.0  18     c'_    o'_       1.2200    615.3220
- 2.0  18     c'_    o-_       1.2500    572.8860
- 2.0  18     c'_    op_       1.3500    294.1008
- 2.0  18     c'_    s_        1.7700    175.0035
- 2.0  18     c'_    s'_       1.6110    510.2775
- 2.0  18     c'_    s-_       1.6800    280.3060
- 2.0  18     c'_    sp_       1.7400    215.3532
- 2.0  18     c'_    h_        1.1050    340.6175
- 2.0  18     c'_    p_        1.7200    241.3820
- 2.0  18     c'_    f_        1.3900    217.7092
- 2.0  18     c'_    cl_       1.7270    249.8588
- 2.0  18     c'_    br_       1.8750    228.2808
- 2.0  18     c'_    si_       1.8300    239.3552
- 2.0  18     c'_    i_        2.0610    208.6024
- 2.0  18     cp_    cp_       1.3900    480.0000
- 2.0  18     cp_    c=_       1.5000    322.8000
- 2.0  18     cp_    c=_1      1.5000    322.8000
- 2.0  18     cp_    c=_2      1.5000    322.8000
- 2.0  18     cp_    c=_3      1.5000    322.8000
- 2.0  18     cp_    ct_       1.4000    321.6716
- 2.0  18     cp_    na_       1.4120    257.7752
- 2.0  18     cp_    n_        1.4200    280.0000
- 2.0  18     cp_    n=_       1.3850    316.0380
- 2.0  18     cp_    n=_1      1.3850    316.0380
- 2.0  18     cp_    n=_2      1.3850    316.0380
- 2.0  18     cp_    n=_3      1.3850    316.0380
- 2.0  18     cp_    np_       1.3500    440.0000
- 2.0  18     cp_    n+_       1.4120    251.3344
- 2.0  18     cp_    o_        1.3700    384.0000
- 2.0  18     cp_    o'_       1.3300    297.4852
- 2.0  18     cp_    op_       1.3700    420.0000
- 2.0  18     cp_    s_        1.7300    228.0000
- 2.0  18     cp_    s'_       1.7200    239.8024
- 2.0  18     cp_    sp_       1.7106    320.0000
- 2.0  18     cp_    h_        1.0800    363.4164
- 2.0  18     cp_    p_        1.7000    235.0428
- 2.0  18     cp_    f_        1.3630    496.0000
- 2.0  18     cp_    cl_       1.7610    314.0000
- 2.0  18     cp_    br_       1.9200    223.6000
- 2.0  18     cp_    i_        2.0410    217.4512
- 2.0  18     cp_    si_       1.8100    225.1676
- 2.0  18     ci_    ci_       1.3900    280.0000
- 2.0  18     ci_    ni_       1.3800    320.0000
- 2.0  18     ci_    h_        1.0800    363.4164
- 2.0  18     c=_    c=_       1.3300    655.2000
- 2.0  18     c=_3   c=_3      1.3300    655.2000
- 2.0  18     c=_1   c=_3      1.3300    655.2000
- 2.0  18     c=_2   c=_2      1.4100    480.0000
- 2.0  18     c=_1   c=_2      1.4800    320.0000
- 2.0  18     c=_1   c=_1      1.4800    320.0000
- 2.0  18     c=_2   c=_3      1.4800    320.0000
- 2.0  18     c=_    ct_       1.4250    337.6424
- 2.0  18     c=_    na_       1.4370    273.7168
- 2.0  18     c=_    n_        1.4100    279.0740
- 2.0  18     c=_1   ct_       1.4250    337.6424
- 2.0  18     c=_1   na_       1.4370    273.7168
- 2.0  18     c=_1   n_        1.4100    279.0740
- 2.0  18     c=_2   ct_       1.4250    337.6424
- 2.0  18     c=_2   na_       1.4370    273.7168
- 2.0  18     c=_2   n_        1.4100    279.0740
- 2.0  18     c=_3   ct_       1.4250    337.6424
- 2.0  18     c=_3   na_       1.4370    273.7168
- 2.0  18     c=_3   n_        1.4100    279.0740
- 2.0  18     c=_    n=_       1.2600    560.0000
- 2.0  18     c=_3   n=_3      1.2600    560.0000
- 2.0  18     c=_1   n=_3      1.2600    560.0000
- 2.0  18     c=_3   n=_1      1.2600    560.0000
- 2.0  18     c=_2   n=_2      1.3430    493.5268
- 2.0  18     c=_1   n=_2      1.4100    331.8740
- 2.0  18     c=_2   n=_1      1.4100    331.8740
- 2.0  18     c=_1   n=_1      1.4100    331.8740
- 2.0  18     c=_3   n=_2      1.4100    331.8740
- 2.0  18     c=_2   n=_3      1.4100    331.8740
- 2.0  18     c=_    np_       1.4100    331.8740
- 2.0  18     c=_    o_        1.3680    355.1988
- 2.0  18     c=_    op_       1.3550    340.5116
- 2.0  18     c=_    o'_       1.3550    312.9116
- 2.0  18     c=_    h_        1.0900    361.6000
- 2.0  18     c=_    p_        1.7250    250.9988
- 2.0  18     c=_    s_        1.7750    254.9440
- 2.0  18     c=_    sp_       1.7450    240.9880
- 2.0  18     c=_    s'_       1.7450    255.7880
- 2.0  18     c=_    f_        1.3950    285.1320
- 2.0  18     c=_    cl_       1.7320    278.5132
- 2.0  18     c=_    br_       1.8800    253.7008
- 2.0  18     c=_    i_        2.0660    233.4432
- 2.0  18     c=_    si_       1.8350    241.0424
- 2.0  18     c=_1   np_       1.4100    331.8740
- 2.0  18     c=_1   o_        1.3680    355.1988
- 2.0  18     c=_1   op_       1.3550    340.5116
- 2.0  18     c=_1   o'_       1.3550    312.9116
- 2.0  18     c=_1   h_        1.0900    361.6000
- 2.0  18     c=_1   p_        1.7250    250.9988
- 2.0  18     c=_1   s_        1.7750    254.9440
- 2.0  18     c=_1   sp_       1.7450    240.9880
- 2.0  18     c=_1   s'_       1.7450    255.7880
- 2.0  18     c=_1   f_        1.3950    285.1320
- 2.0  18     c=_1   cl_       1.7320    278.5132
- 2.0  18     c=_1   br_       1.8800    253.7008
- 2.0  18     c=_1   i_        2.0660    233.4432
- 2.0  18     c=_1   si_       1.8350    241.0424
- 2.0  18     c=_2   np_       1.4100    331.8740
- 2.0  18     c=_2   o_        1.3680    355.1988
- 2.0  18     c=_2   op_       1.3550    340.5116
- 2.0  18     c=_2   o'_       1.3550    312.9116
- 2.0  18     c=_2   h_        1.0900    361.6000
- 2.0  18     c=_2   p_        1.7250    250.9988
- 2.0  18     c=_2   s_        1.7750    254.9440
- 2.0  18     c=_2   sp_       1.7450    240.9880
- 2.0  18     c=_2   s'_       1.7450    255.7880
- 2.0  18     c=_2   f_        1.3950    285.1320
- 2.0  18     c=_2   cl_       1.7320    278.5132
- 2.0  18     c=_2   br_       1.8800    253.7008
- 2.0  18     c=_2   i_        2.0660    233.4432
- 2.0  18     c=_2   si_       1.8350    241.0424
- 2.0  18     c=_3   np_       1.4100    331.8740
- 2.0  18     c=_3   o_        1.3680    355.1988
- 2.0  18     c=_3   op_       1.3550    340.5116
- 2.0  18     c=_3   o'_       1.3550    312.9116
- 2.0  18     c=_3   h_        1.0900    361.6000
- 2.0  18     c=_3   p_        1.7250    250.9988
- 2.0  18     c=_3   s_        1.7750    254.9440
- 2.0  18     c=_3   sp_       1.7450    240.9880
- 2.0  18     c=_3   s'_       1.7450    255.7880
- 2.0  18     c=_3   f_        1.3950    285.1320
- 2.0  18     c=_3   cl_       1.7320    278.5132
- 2.0  18     c=_3   br_       1.8800    253.7008
- 2.0  18     c=_3   i_        2.0660    233.4432
- 2.0  18     c=_3   si_       1.8350    241.0424
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- 2.0  18     cr_    n=_1      1.2600    560.0000
- 2.0  18     cr_    n=_2      1.2600    560.0000
- 2.0  18     cr_    n=_3      1.2600    560.0000
- 2.0  18     cr_    n_        1.3200    388.0000
- 2.0  18     ct_    ct_       1.2040    800.0000
- 2.0  18     ct_    nt_       1.1580    880.0000
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- 2.0  18     ct_    n_        1.3550    289.4448
- 2.0  18     ct_    n=_       1.3550    342.2448
- 2.0  18     ct_    n=_1      1.3550    342.2448
- 2.0  18     ct_    n=_2      1.3550    342.2448
- 2.0  18     ct_    n=_3      1.3550    342.2448
- 2.0  18     ct_    n+_       1.3820    278.3768
- 2.0  18     ct_    o_        1.3130    367.8164
- 2.0  18     ct_    s_        1.7200    271.4328
- 2.0  18     ct_    op_       1.3000    346.4680
- 2.0  18     ct_    o'_       1.3000    318.8680
- 2.0  18     ct_    sp_       1.6900    256.0344
- 2.0  18     ct_    s'_       1.6900    270.8344
- 2.0  18     ct_    p_        1.6700    273.4668
- 2.0  18     ct_    h_        1.0530    316.9016
- 2.0  18     ct_    f_        1.3400    278.3932
- 2.0  18     ct_    cl_       1.6770    292.1952
- 2.0  18     ct_    br_       1.8250    268.8528
- 2.0  18     ct_    i_        2.0110    248.9268
- 2.0  18     ct_    si_       1.7800    267.2964
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- 2.0  18     na_    n_        1.3670    221.6968
- 2.0  18     na_    np_       1.3670    274.4968
- 2.0  18     na_    n=_       1.3670    274.4968
- 2.0  18     na_    n=_1      1.3670    274.4968
- 2.0  18     na_    n=_2      1.3670    274.4968
- 2.0  18     na_    n=_3      1.3670    274.4968
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- 2.0  18     na_    s_        1.7320    206.9404
- 2.0  18     na_    op_       1.3120    274.1760
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- 2.0  18     na_    sp_       1.7020    190.9752
- 2.0  18     na_    s'_       1.7020    205.7752
- 2.0  18     na_    p_        1.6820    210.5400
- 2.0  18     na_    h_        1.0260    457.4592
- 2.0  18     na_    f_        1.3520    200.9852
- 2.0  18     na_    cl_       1.6890    226.4260
- 2.0  18     na_    br_       1.8370    203.8340
- 2.0  18     na_    i_        2.0230    184.0104
- 2.0  18     na_    si_       1.7920    204.4236
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- 2.0  18     n_     np_       1.3400    272.8000
- 2.0  18     n_     n=_       1.3400    272.8000
- 2.0  18     n_     n=_1      1.3400    272.8000
- 2.0  18     n_     n=_2      1.3400    272.8000
- 2.0  18     n_     n=_3      1.3400    272.8000
- 2.0  18     n_     n+_       1.3670    210.6360
- 2.0  18     n_     o_        1.2980    301.2632
- 2.0  18     n_     s_        1.7050    210.6208
- 2.0  18     n_     op_       1.2850    267.1080
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- 2.0  18     n_     sp_       1.6750    193.4844
- 2.0  18     n_     s'_       1.6750    208.2844
- 2.0  18     n_     p_        1.6550    219.9524
- 2.0  18     n_     h_        1.0260    483.4512
- 2.0  18     n_     f_        1.3250    189.3856
- 2.0  18     n_     cl_       1.6620    227.5604
- 2.0  18     n_     br_       1.8100    206.3980
- 2.0  18     n_     i_        1.9960    186.6972
- 2.0  18     n_     si_       1.7650    216.8064
- 2.0  18     np_    np_       1.3400    408.0000
- 2.0  18     np_    n=_       1.3400    325.6000
- 2.0  18     np_    n=_1      1.3400    325.6000
- 2.0  18     np_    n=_2      1.3400    325.6000
- 2.0  18     np_    n=_3      1.3400    325.6000
- 2.0  18     np_    n+_       1.3670    263.4360
- 2.0  18     np_    o_        1.2980    354.0632
- 2.0  18     np_    o'_       1.2850    292.3080
- 2.0  18     np_    op_       1.2850    319.9080
- 2.0  18     np_    s_        1.7050    263.4208
- 2.0  18     np_    s'_       1.6750    261.0844
- 2.0  18     np_    sp_       1.6750    246.2844
- 2.0  18     np_    p_        1.6550    272.7524
- 2.0  18     np_    h_        1.0260    483.4512
- 2.0  18     np_    f_        1.3250    242.1856
- 2.0  18     np_    cl_       1.6620    280.3604
- 2.0  18     np_    br_       1.8100    259.1980
- 2.0  18     np_    i_        1.9960    239.4972
- 2.0  18     np_    si_       1.7650    269.6064
- 2.0  18     n=_    n=_       1.2100    651.2000
- 2.0  18     n=_3   n=_3      1.2100    651.2000
- 2.0  18     n=_1   n=_3      1.2100    651.2000
- 2.0  18     n=_2   n=_2      1.2760    488.0000
- 2.0  18     n=_1   n=_2      1.3400    325.6000
- 2.0  18     n=_1   n=_1      1.3400    325.6000
- 2.0  18     n=_2   n=_3      1.3400    325.6000
- 2.0  18     n=_    n+_       1.3670    263.4360
- 2.0  18     n=_    o_        1.2980    354.0632
- 2.0  18     n=_1   n+_       1.3670    263.4360
- 2.0  18     n=_1   o_        1.2980    354.0632
- 2.0  18     n=_2   n+_       1.3670    263.4360
- 2.0  18     n=_2   o_        1.2980    354.0632
- 2.0  18     n=_3   n+_       1.3670    263.4360
- 2.0  18     n=_3   o_        1.2980    354.0632
- 2.0  18     n=_    o'_       1.1600    575.8720
- 2.0  18     n=_1   o'_       1.2850    292.3080
- 2.0  18     n=_2   o'_       1.2225    434.0900
- 2.0  18     n=_3   o'_       1.1600    575.8720
- 2.0  18     n=_    op_       1.2850    319.9080
- 2.0  18     n=_1   op_       1.2850    319.9080
- 2.0  18     n=_2   op_       1.2850    319.9080
- 2.0  18     n=_3   op_       1.2850    319.9080
- 2.0  18     n=_    s_        1.7050    263.4208
- 2.0  18     n=_1   s_        1.7050    263.4208
- 2.0  18     n=_2   s_        1.7050    263.4208
- 2.0  18     n=_3   s_        1.7050    263.4208
- 2.0  18     n=_    sp_       1.6750    246.2844
- 2.0  18     n=_1   sp_       1.6750    246.2844
- 2.0  18     n=_2   sp_       1.6750    246.2844
- 2.0  18     n=_3   sp_       1.6750    246.2844
- 2.0  18     n=_    s'_       1.5900    489.2400
- 2.0  18     n=_1   s'_       1.6750    261.0844
- 2.0  18     n=_2   s'_       1.6325    375.1624
- 2.0  18     n=_3   s'_       1.5900    489.2400
- 2.0  18     n=_    p_        1.6550    272.7524
- 2.0  18     n=_    h_        1.0380    551.2061
- 2.0  18     n=_    f_        1.3250    242.1856
- 2.0  18     n=_    cl_       1.6620    280.3604
- 2.0  18     n=_    br_       1.8100    259.1980
- 2.0  18     n=_    i_        1.9960    239.4972
- 2.0  18     n=_    si_       1.7650    269.6064
- 2.0  18     n=_1   p_        1.6550    272.7524
- 2.0  18     n=_1   h_        1.0380    551.2061
- 2.0  18     n=_1   f_        1.3250    242.1856
- 2.0  18     n=_1   cl_       1.6620    280.3604
- 2.0  18     n=_1   br_       1.8100    259.1980
- 2.0  18     n=_1   i_        1.9960    239.4972
- 2.0  18     n=_1   si_       1.7650    269.6064
- 2.0  18     n=_2   p_        1.6550    272.7524
- 2.0  18     n=_2   h_        1.0380    551.2061
- 2.0  18     n=_2   f_        1.3250    242.1856
- 2.0  18     n=_2   cl_       1.6620    280.3604
- 2.0  18     n=_2   br_       1.8100    259.1980
- 2.0  18     n=_2   i_        1.9960    239.4972
- 2.0  18     n=_2   si_       1.7650    269.6064
- 2.0  18     n=_3   p_        1.6550    272.7524
- 2.0  18     n=_3   h_        1.0380    551.2061
- 2.0  18     n=_3   f_        1.3250    242.1856
- 2.0  18     n=_3   cl_       1.6620    280.3604
- 2.0  18     n=_3   br_       1.8100    259.1980
- 2.0  18     n=_3   i_        1.9960    239.4972
- 2.0  18     n=_3   si_       1.7650    269.6064
- 2.0  18     n+_    n+_       1.3940    193.5604
- 2.0  18     n+_    o_        1.3250    291.0020
- 2.0  18     n+_    s_        1.7320    200.1168
- 2.0  18     n+_    op_       1.3120    261.7060
- 2.0  18     n+_    o'_       1.3120    234.1060
- 2.0  18     n+_    sp_       1.7020    183.2952
- 2.0  18     n+_    s'_       1.7020    198.0952
- 2.0  18     n+_    p_        1.6820    209.1536
- 2.0  18     n+_    h_        1.0650    461.1848
- 2.0  18     n+_    f_        1.3520    178.0372
- 2.0  18     n+_    cl_       1.6890    217.7248
- 2.0  18     n+_    br_       1.8370    196.5940
- 2.0  18     n+_    i_        2.0230    177.2764
- 2.0  18     n+_    si_       1.7920    206.9412
- 2.0  18     nz_    nz_       1.0976   1632.4955
- 2.0  18     nt_    nt_       1.0976   1632.4955
- 2.0  18     o_     o_        1.2080    833.6868
- 2.0  18     o_     s_        1.6930    288.0848
- 2.0  18     o_     op_       1.2430    350.7720
- 2.0  18     o_     o'_       1.2430    323.1720
- 2.0  18     o_     sp_       1.6330    271.9584
- 2.0  18     o_     s'_       1.6330    286.7584
- 2.0  18     o_     p_        1.6100    245.2000
- 2.0  18     o_     si_       1.6650    392.8000
- 2.0  18     o_     h_        0.9600    493.8480
- 2.0  18     o_     f_        1.4180    224.0000
- 2.0  18     o_     cl_       1.6500    307.0632
- 2.0  18     o_     br_       1.7980    284.7988
- 2.0  18     o_     i_        1.9840    264.9868
- 2.0  18     o'_    o'_       1.1100    484.8000
- 2.0  18     o'_    op_       1.2300    272.4000
- 2.0  18     o'_    s_        1.5900    360.4188
- 2.0  18     o'_    sp_       1.5600    341.2736
- 2.0  18     o'_    s'_       1.5400    421.5188
- 2.0  18     o'_    p_        1.4800    524.0000
- 2.0  18     o'_    h_        0.9830    458.4610
- 2.0  18     o'_    f_        1.2700    204.0505
- 2.0  18     o'_    cl_       1.6070    251.7939
- 2.0  18     o'_    br_       1.7550    233.2954
- 2.0  18     o'_    i_        1.9410    213.2317
- 2.0  18     o'_    si_       1.6500    454.7464
- 2.0  18     op_    op_       1.2300    300.0000
- 2.0  18     op_    s_        1.6800    266.7748
- 2.0  18     op_    sp_       1.6500    247.8440
- 2.0  18     op_    s'_       1.6200    262.9744
- 2.0  18     op_    p_        1.6300    286.0904
- 2.0  18     op_    h_        0.9830    486.0610
- 2.0  18     op_    f_        1.2700    231.6505
- 2.0  18     op_    cl_       1.6070    279.3939
- 2.0  18     op_    br_       1.7550    260.8954
- 2.0  18     op_    i_        1.9410    240.8317
- 2.0  18     op_    si        1.5870    292.2400
- 2.0  18     o-_    p_        1.4800    428.0000
- 2.0  18     s_     s_        2.0547    180.0000
- 2.0  18     s_     sp_       2.0400    175.1260
- 2.0  18     s_     s'_       2.0400    189.9260
- 2.0  18     s_     p_        2.0200    186.8792
- 2.0  18     s_     h_        1.3300    274.1288
- 2.0  18     s_     f_        1.6900    204.8184
- 2.0  18     s_     cl_       2.0270    212.0812
- 2.0  18     s_     br_       2.1750    187.8836
- 2.0  18     s_     i_        2.3610    167.7624
- 2.0  18     s_     si_       2.1300    177.2928
- 2.0  18     s'_    s'_       1.9700    320.0000
- 2.0  18     s'_    p_        1.9700    255.2524
- 2.0  18     s'_    h_        1.3730    316.8138
- 2.0  18     s'_    f_        1.6600    195.3021
- 2.0  18     s'_    cl_       1.9970    211.1368
- 2.0  18     s'_    br_       2.1450    187.6017
- 2.0  18     s'_    i_        2.3310    167.6272
- 2.0  18     s'_    si_       2.0800    247.5744
- 2.0  18     s-_    p_        1.9800    210.9800
- 2.0  18     sp_    sp_       2.0100    160.0000
- 2.0  18     sp_    s'_       1.9900    240.0000
- 2.0  18     sp_    p_        1.9900    175.1796
- 2.0  18     sp_    h_        1.3730    236.5449
- 2.0  18     sp_    f_        1.6600    180.5021
- 2.0  18     sp_    cl_       1.9970    196.3368
- 2.0  18     sp_    br_       2.1450    172.8017
- 2.0  18     sp_    i_        2.3310    152.8272
- 2.0  18     sp_    si_       2.1000    167.4260
- 2.0  18     p_     p_        1.9700    176.0000
- 2.0  18     p_     h_        1.4300    224.0000
- 2.0  18     p_     f_        1.5400    230.3664
- 2.0  18     p_     cl_       2.0430    208.8228
- 2.0  18     p_     br_       2.1800    183.1472
- 2.0  18     p_     i_        2.3110    162.7080
- 2.0  18     p_     si_       1.9170    168.2072
- 2.0  18     h_     h_        0.7461    398.7301
- 2.0  18     h_     f_        1.0230    520.7304
- 2.0  18     h_     cl_       1.3600    345.9024
- 2.0  18     h_     br_       1.5080    314.1728
- 2.0  18     h_     i_        1.6940    292.0432
- 2.0  18     h_     si_       1.4630    288.3168
- 2.0  18     d_     d_        0.7416    398.2392
- 2.0  18     f_     f_        1.4170    259.0683
- 2.0  18     f_     cl_       1.6470    207.1180
- 2.0  18     f_     br_       1.7950    193.5000
- 2.0  18     f_     i_        1.9810    174.1664
- 2.0  18     f_     si_       1.5870    297.3400
- 2.0  18     cl_    cl_       1.9880    236.5339
- 2.0  18     cl_    br_       2.1320    209.1876
- 2.0  18     cl_    i_        2.3180    189.3396
- 2.0  18     cl_    si_       2.0870    207.9748
- 2.0  18     br_    br_       2.2900    175.6329
- 2.0  18     br_    i_        2.4660    165.6156
- 2.0  18     br_    si_       2.2350    180.2320
- 2.0  18     i_     i_        2.6620    123.2110
- 2.0  18     i_     si_       2.4210    158.9664
- 2.0  18     si_    si_       2.1900    144.0000
-                                                            
-
-#quadratic_angle      cvff_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver  Ref     I     J     K       Theta0         K2
-!---- ---    ----  ----  ----    --------     -------
- 2.0  18     c3m_  c3m_  c3m_     60.0000     46.0000       
- 2.0  18     c3m_  c3m_  *7      109.5000     46.0000       
- 2.0  18     c4m_  c3m_  *7      109.5000     46.0000       
- 2.0  18     c_    c3m_  *7      109.5000     46.0000       
- 2.0  18     n_    c3m_  *6      109.5000     50.0000       
- 2.0  18     n3m_  c3m_  *6      109.5000     50.0000       
- 2.0  18     n4m_  c3m_  *6      109.5000     50.0000       
- 2.0  18     n3m_  c3m_  c3m_     60.0000     50.0000       
- 2.0  18     n3m_  c3m_  n3m_     60.0000     50.0000       
- 2.0  18     n_    c3m_  c_      112.0000     50.0000       
- 2.0  18     n_    c3m_  c3m_    112.0000     50.0000       
- 2.0  18     n_    c3m_  c4m_    112.0000     50.0000       
- 2.0  18     o_    c3m_  *5      109.5000     70.0000       
- 2.0  18     o'_   c3m_  *5      109.5000     70.0000       
- 2.0  18     o3e_  c3m_  *5      109.5000     70.0000       
- 2.0  18     o3e_  c3m_  c3m_     60.0000     70.0000       
- 2.0  18     o4e_  c3m_  *5      109.5000     70.0000       
- 2.0  18     s_    c3m_  *4      109.5000     62.0000       
- 2.0  18     s'_   c3m_  *4      109.5000     62.0000       
- 2.0  18     s3e_  c3m_  *4      109.5000     62.0000       
- 2.0  18     s3e_  c3m_  c3m_     60.0000     62.0000       
- 2.0  18     s3e_  c3m_  s3e_     60.0000     62.0000       
- 2.0  18     s4e_  c3m_  *4      109.5000     62.0000       
- 2.0  18     h_    c3m_  *2      109.5000     44.0000       
- 2.0  18     f_    c3m_  *3      107.8000     95.0000
- 2.0  18     f_    c3m_  h_      107.1000     62.0000
- 2.0  18     si_   c3m_  *1      112.3000     34.6000
- 2.0  18     *     c3m_  *       109.5000     60.0000       
- 2.0  18     c4m_  c4m_  c4m_     95.0000     46.0000       
- 2.0  18     c4m_  c4m_  n4m_     88.3400     50.0000       
- 2.0  18     c4m_  c4m_  o4e_     91.8400     70.0000       
- 2.0  18     c4m_  c4m_  s4e_     94.5900     62.0000       
- 2.0  18     c3m_  c4m_  *7      109.5000     46.0000       
- 2.0  18     c4m_  c4m_  *7      109.5000     46.0000       
- 2.0  18     c4m_  c4m_  o_      121.0000     46.0000       
- 2.0  18     c_    c4m_  *7      109.5000     46.0000       
- 2.0  18     n_    c4m_  *6      109.5000     50.0000       
- 2.0  18     n3m_  c4m_  *6      109.5000     50.0000       
- 2.0  18     n4m_  c4m_  *6      109.5000     50.0000       
- 2.0  18     n4m_  c4m_  n4m_     88.4000     50.0000       
- 2.0  18     n4m_  c4m_  o4m_     90.0000     70.0000       
- 2.0  18     n4m_  c4m_  s4m_     89.0000     62.0000       
- 2.0  18     n_    c4m_  c_      112.0000     50.0000       
- 2.0  18     n_    c4m_  c3m_    112.0000     50.0000       
- 2.0  18     n_    c4m_  c4m_    112.0000     50.0000       
- 2.0  18     o_    c4m_  *5      109.5000     70.0000       
- 3.3  33     beoh_ o_    h_      109.5000      0.0000       
- 2.0  18     o'_   c4m_  *5      109.5000     70.0000       
- 2.0  18     o3e_  c4m_  *5      109.5000     70.0000       
- 2.0  18     o4e_  c4m_  *5      109.5000     70.0000       
- 2.0  18     o4e_  c4m_  o4e_     90.0000     70.0000       
- 2.0  18     o4e_  c4m_  s4e_     89.0000     70.0000       
- 2.0  18     s_    c4m_  *4      109.5000     62.0000       
- 2.0  18     s'_   c4m_  *4      109.5000     62.0000       
- 2.0  18     s3e_  c4m_  *4      109.5000     62.0000       
- 2.0  18     s4e_  c4m_  s4e_     91.0000     62.0000       
- 2.0  18     s4e_  c4m_  *4      109.5000     62.0000       
- 2.0  18     h_    c4m_  *2      109.5000     44.0000       
- 2.0  18     f_    c4m_  *3      107.8000     95.0000
- 2.0  18     f_    c4m_  h_      107.1000     62.0000
- 2.0  18     si_   c4m_  *1      112.3000     34.6000
- 2.0  18     *     c4m_  *       109.5000     60.0000       
- 2.0  18     c3m_  c_    *7      109.5000     46.0000       
- 2.0  18     c4m_  c_    *7      109.5000     46.0000       
- 2.0  18     n3m_  c_    *6      109.5000     50.0000       
- 2.0  18     n4m_  c_    *6      109.5000     50.0000       
- 2.0  18     n3m_  c_    c_      114.0000     50.0000       
- 2.0  18     n4m_  c_    c_      114.0000     50.0000       
- 2.0  18     n_    c_    c3m_    114.0000     50.0000       
- 2.0  18     n_    c_    c4m_    114.0000     50.0000       
- 2.0  18     s3m_  c_    *4      109.5000     62.0000       
- 2.0  18     s4m_  c_    *4      109.5000     62.0000       
- 2.0  18     c3m_  c'_   *9      120.0000     40.0000       
- 2.0  18     c4m_  c'_   *9      120.0000     40.0000       
- 2.0  18     n3m_  c'_   *8      120.0000     53.5000       
- 2.0  18     n4m_  c'_   *8      120.0000     53.5000       
- 2.0  18     s3e_  c'_   *5      120.0000     40.0000       
- 2.0  18     s4e_  c'_   *5      120.0000     40.0000       
- 2.0  18     n3m_  c'_   c_      114.0000     82.0000       
- 2.0  18     n4m_  c'_   c_      114.0000     82.0000       
- 2.0  18     o'_   c'_   n3m_    125.0000    145.0000       
- 2.0  18     o'_   c'_   n4m_    123.0000    145.0000       
- 2.0  18     c3m_  cp_   *7      120.0000     80.0000       
- 2.0  18     c4m_  cp_   *7      120.0000     80.0000       
- 2.0  18     n3m_  cp_   *6      120.0000    102.0000       
- 2.0  18     n4m_  cp_   *6      120.0000    102.0000       
- 2.0  18     s3e_  cp_   *4      120.0000     89.0000       
- 2.0  18     s4e_  cp_   *4      120.0000     89.0000       
- 2.0  18     c3m_  c=_   *7      120.0000     36.2000       
- 2.0  18     c4m_  c=_   *7      120.0000     36.2000       
- 2.0  18     n3m_  c=_   *6      120.0000     90.0000       
- 2.0  18     n4m_  c=_   *6      120.0000     90.0000       
- 2.0  18     s3e_  c=_   *4      120.0000     40.0000       
- 2.0  18     s4e_  c=_   *4      120.0000     40.0000       
- 2.0  18     c3m_  na_   *9      109.0000     80.0000       
- 2.0  18     c4m_  na_   *9      109.0000     80.0000       
- 2.0  18     n3m_  na_   *8      109.0000     80.0000       
- 2.0  18     n4m_  na_   *8      109.0000     80.0000       
- 2.0  18     s3e_  na_   *5      109.0000     80.0000       
- 2.0  18     s4e_  na_   *5      109.0000     80.0000       
- 2.0  18     c_    n3m_  *9      114.0000     80.0000       
- 2.0  18     c_    n3m_  c3m_    113.0000     80.0000       
- 2.0  18     c3m_  n3m_  c3m_     60.0000     80.0000       
- 2.0  18     n_    n3m_  *8      109.0000     80.0000       
- 2.0  18     n3m_  n3m_  *8      109.0000     80.0000       
- 2.0  18     n4m_  n3m_  *8      109.0000     80.0000       
- 2.0  18     o_    n3m_  *7      109.0000     80.0000       
- 2.0  18     o'_   n3m_  *6      114.0000     80.0000       
- 2.0  18     s_    n3m_  *5      109.0000     80.0000       
- 2.0  18     s3e_  n3m_  *5      109.0000     80.0000       
- 2.0  18     s4e_  n3m_  *5      109.0000     80.0000       
- 2.0  18     s'_   n3m_  *4      114.0000     80.0000       
- 2.0  18     h_    n3m_  *3      110.0000     41.6000       
- 2.0  18     h_    n3m_  c3m_    110.0000     41.6000       
- 2.0  18     f_    n3m_  *2      109.0000     80.0000
- 2.0  18     si_   n3m_  *1      109.0000     41.6000
- 2.0  18     *     n3m_  *       109.0000     80.0000       
- 2.0  18     c_    n4m_  *9      110.0000     80.0000       
- 2.0  18     c4m_  n4m_  c4m_     91.3800     80.0000       
- 2.0  18     n_    n4m_  *8      109.0000     80.0000       
- 2.0  18     n3m_  n4m_  *8      109.0000     80.0000       
- 2.0  18     n4m_  n4m_  *8      109.0000     80.0000       
- 2.0  18     o_    n4m_  *7      109.0000     80.0000       
- 2.0  18     o'_   n4m_  *6      114.0000     80.0000       
- 2.0  18     s_    n4m_  *5      109.0000     80.0000       
- 2.0  18     s3e_  n4m_  *5      109.0000     80.0000       
- 2.0  18     s4e_  n4m_  *5      109.0000     80.0000       
- 2.0  18     s'_   n4m_  *4      114.0000     80.0000       
- 2.0  18     h_    n4m_  *3      110.0000     41.6000       
- 2.0  18     h_    n4m_  c4m_    110.0000     41.6000       
- 2.0  18     f_    n4m_  *2      109.0000     80.0000
- 2.0  18     si_   n4m_  *1      109.0000     41.6000
- 2.0  18     *     n4m_  *       109.0000     80.0000       
- 2.0  18     c3m_  n_    *9      120.0000     50.0000       
- 2.0  18     c4m_  n_    *9      120.0000     50.0000       
- 2.0  18     s3e_  n_    *5      120.0000     50.0000       
- 2.0  18     s4e_  n_    *5      120.0000     50.0000       
- 2.0  18     c3m_  np_   *7      120.0000     75.0000       
- 2.0  18     c4m_  np_   *7      120.0000     75.0000       
- 2.0  18     s3e_  np_   *4      120.0000     75.0000       
- 2.0  18     s4e_  np_   *4      120.0000     75.0000       
- 2.0  18     c3m_  o_    *7      109.5000     60.0000       
- 2.0  18     c4m_  o_    *7      109.5000     60.0000       
- 2.0  18     c3m_  o3e_  c3m_     58.9580     60.0000       
- 2.0  18     c4m_  o4e_  c4m_     91.7370     60.0000       
- 2.0  18     n3m_  o_    *6      120.0000     72.0000       
- 2.0  18     n4m_  o_    *6      120.0010     72.0000       
- 2.0  18     s3e_  o_    *4      109.5000     60.0000       
- 2.0  18     s4e_  o_    *4      109.5000     60.0000       
- 2.0  18     *     op_   *       108.0000     75.0000       
- 2.0  18     si_   op_   *1      106.0000     27.5000       
- 2.0  18     c3m_  s_    *7       99.0000     58.0000       
- 2.0  18     c4m_  s_    *7       99.0000     58.0000       
- 2.0  18     n3m_  s_    *6      113.1000     42.3000       
- 2.0  18     n4m_  s_    *6      113.1000     42.3000       
- 2.0  18     s3e_  s_    *4      103.5000     75.0000       
- 2.0  18     s4e_  s_    *4      103.5000     75.0000       
- 2.0  18     c3m_  s3e_  c3m_     44.5000     58.0000       
- 2.0  18     c3m_  s3e_  *7       99.0000     58.0000       
- 2.0  18     c4m_  s3e_  *7       99.0000     58.0000       
- 2.0  18     c_    s3e_  *7       99.0000     58.0000       
- 2.0  18     n_    s3e_  *6      113.1000     42.3000       
- 2.0  18     n3m_  s3e_  *6      113.1000     42.3000       
- 2.0  18     n4m_  s3e_  *6      113.1000     42.3000       
- 2.0  18     o_    s3e_  *5      113.1000     42.3000       
- 2.0  18     o'_   s3e_  *5      113.1000     42.3000       
- 2.0  18     s3e_  s3e_  *4      103.5000     75.0000       
- 2.0  18     s4e_  s3e_  *4      103.5000     75.0000       
- 2.0  18     s'_   s3e_  *4      109.5000     75.0000       
- 2.0  18     s_    s3e_  *4      109.5000     75.0000       
- 2.0  18     h_    s3e_  *2      112.0000     31.8000       
- 2.0  18     f_    s3e_  *3      109.5000     75.0000
- 2.0  18     si_   s3e_  *1      109.5000     48.0000       
- 2.0  18     *     s3e_  *       109.5000     75.0000       
- 2.0  18     c4m_  s4e_  c4m_     85.9200     58.0000       
- 2.0  18     c3m_  s4e_  *7       99.0000     58.0000       
- 2.0  18     c4m_  s4e_  *7       99.0000     58.0000       
- 2.0  18     c_    s4e_  *7       99.0000     58.0000       
- 2.0  18     n_    s4e_  *6      113.1000     42.3000       
- 2.0  18     n3m_  s4e_  *6      113.1000     42.3000       
- 2.0  18     n4m_  s4e_  *6      113.1000     42.3000       
- 2.0  18     o_    s4e_  *5      113.1000     42.3000       
- 2.0  18     o'_   s4e_  *5      113.1000     42.3000       
- 2.0  18     s3e_  s4e_  *4      103.5000     75.0000       
- 2.0  18     s4e_  s4e_  *4      103.5000     75.0000       
- 2.0  18     s'_   s4e_  *4      109.5000     75.0000       
- 2.0  18     s_    s4e_  *4      109.5000     75.0000       
- 2.0  18     h_    s4e_  *2      112.0000     31.8000       
- 2.0  18     f_    s4e_  *3      109.5000     75.0000
- 2.0  18     si_   s4e_  *1      109.5000     48.0000       
- 2.0  18     *     s4e_  *       109.5000     75.0000       
- 2.0  18     c3m_  sp_   *7       92.5670    126.5060       
- 2.0  18     c4m_  sp_   *7       92.5670    126.5060       
- 2.0  18     c3m_  p_    *9      109.5000     45.0000       
- 2.0  18     c4m_  p_    *9      109.5000     45.0000       
- 2.0  18     c3m_  si_   *7      113.5000     44.4000       
- 2.0  18     c4m_  si_   *7      113.5000     44.4000       
- 2.0  18     c_    c_    *7      109.5000     46.0000       
- 2.0  18     n_    c_    *6      109.5000     50.0000       
- 2.0  18     n_    c_    c_      114.0000     50.0000       
- 2.0  18     o_    c_    *5      109.5000     70.0000       
- 2.0  18     s_    c_    *4      109.5000     62.0000       
- 2.0  18     s'_   c_    *4      109.5000     62.0000       
- 2.0  18     c_    c_    o_      110.5000     46.0000       
- 2.0  18     c_    c_    s_      115.0000     46.0000       
- 2.0  18     h_    c_    *2      109.5000     44.0000       
- 2.0  18     f_    c_    *3      107.8000     95.0000       
- 2.0  18     f_    c_    h_      107.1000     62.0000       
- 2.0  18     si_   c_    *1      112.3000     34.6000       
- 2.0  18     *     c_    *       109.5000     60.0000       
- 2.0  18     c_    c'_   c_      115.0000     40.0000       
- 2.0  18     c_    c'_   *9      120.0000     40.0000       
- 2.0  18     n_    c'_   *8      120.0000     53.5000       
- 2.0  18     o_    c'_   *7      110.0000    122.0000       
- 2.0  18     o'_   c'_   *6      120.0000     68.0000       
- 2.0  18     s_    c'_   *5      120.0000     40.0000       
- 2.0  18     s'_   c'_   *4      123.0000     80.0000       
- 2.0  18     h_    c'_   *2      110.0000     55.0000       
- 2.0  18     n_    c'_   n_      120.0000    102.0000       
- 2.0  18     n_    c'_   c_      114.0000     82.0000       
- 2.0  18     o'_   c'_   o_      123.0000    145.0000       
- 2.0  18     o'_   c'_   h_      120.0000     55.0000       
- 2.0  18     o'_   c'_   n_      123.0000    145.0000       
- 2.0  18     h_    c'_   h_      117.0200     26.3900       
- 2.0  18     f_    c'_   *3      120.0000     99.0000       
- 2.0  18     si_   c'_   *1      120.0000     34.6000       
- 2.0  18     *     c'_   *       120.0000     65.0000       
- 2.0  18     c_    cp_   *7      120.0000     80.0000       
- 2.0  18     n_    cp_   *6      120.0000    102.0000       
- 2.0  18     o_    cp_   *5      120.0000     60.0000       
- 2.0  18     o'_   cp_   *5      120.0000     60.0000       
- 2.0  18     s_    cp_   *4      120.0000     89.0000       
- 2.0  18     s_    cp_   c_      114.0000     89.0000       
- 2.0  18     s'_   cp_   *4      120.0000     60.0000       
- 2.0  18     h_    cp_   *2      120.0000     37.0000       
- 2.0  18     f_    cp_   *3      120.0000     99.0000       
- 2.0  18     si_   cp_   *1      120.0000     34.6000       
- 2.0  18     *     cp_   *       120.0000     65.0000       
- 2.0  18     c_    c=_   *7      120.0000     36.2000       
- 2.0  18     n_    c=_   *6      120.0000     90.0000       
- 2.0  18     o_    c=_   *5      120.0000     68.0000       
- 2.0  18     o'_   c=_   *5      120.0000     68.0000       
- 2.0  18     s'_   c=_   *4      120.0000     40.0000       
- 2.0  18     s_    c=_   *4      120.0000     40.0000       
- 2.0  18     h_    c=_   *2      120.0000     37.5000       
- 2.0  18     f_    c=_   *3      120.0000     96.0000       
- 2.0  18     si_   c=_   *1      120.0000     34.6000       
- 2.0  18     *     c=_   *       120.0000     60.0000       
- 2.0  18     *     ct_   *       180.0000    200.0000       
- 2.0  18     c_    na_   *9      109.0000     80.0000       
- 2.0  18     n_    na_   *8      109.0000     80.0000       
- 2.0  18     o_    na_   *7      109.0000     80.0000       
- 2.0  18     o'_   na_   *6      114.0000     80.0000       
- 2.0  18     s_    na_   *5      109.0000     80.0000       
- 2.0  18     s'_   na_   *4      114.0000     80.0000       
- 2.0  18     f_    na_   *2      109.0000     80.0000       
- 2.0  18     h_    na_   *3      110.0000     41.6000       
- 2.0  18     si_   na_   *1      109.0000     41.6000       
- 2.0  18     *     na_   *       109.0000     80.0000       
- 2.0  18     c_    n_    *9      120.0000     50.0000       
- 2.0  18     n_    n_    *8      120.0000     50.0000       
- 2.0  18     o_    n_    *7      120.0000     50.0000       
- 2.0  18     o'_   n_    *6      120.0000     80.0000       
- 2.0  18     s_    n_    *5      120.0000     50.0000       
- 2.0  18     s'_   n_    *4      120.0000     70.0000       
- 2.0  18     f_    n_    *2      120.0000     50.0000       
- 2.0  18     h_    n_    *3      122.0000     35.0000       
- 2.0  18     si_   n_    *1      120.0000     35.0000       
- 2.0  18     *     n_    *       120.0000     50.0000       
- 2.0  18     c_    np_   *7      120.0000     75.0000       
- 2.0  18     n_    np_   *6      120.0000     75.0000       
- 2.0  18     o_    np_   *5      120.0000     75.0000       
- 2.0  18     o'_   np_   *5      120.0000     75.0000       
- 2.0  18     s_    np_   *4      120.0000     75.0000       
- 2.0  18     s'_   np_   *4      120.0000     75.0000       
- 2.0  18     f_    np_   *2      120.0000     75.0000       
- 2.0  18     h_    np_   *3      120.0000     27.5000       
- 2.0  18     si_   np_   *1      120.0000     27.5000       
- 2.0  18     *     np_   *       120.0000     75.0000       
- 2.0  18     *     nt_   *       180.0        50.0          
- 2.0  18     c_    o_    *7      109.5000     60.0000       
- 2.0  18     n_    o_    *6      120.0000     72.0000       
- 2.0  18     o_    o_    *5      109.5000     60.0000       
- 2.0  18     o'_   o_    *5      109.5000     60.0000       
- 2.0  18     s_    o_    *4      109.5000     60.0000       
- 2.0  18     s'_   o_    *4      109.5000     60.0000       
- 2.0  18     h_    o_    *2      109.0000     58.5000       
- 2.0  18     h_    o*_   h_      104.5000     50.0000       
- 2.0  18     f_    o_    *3      109.5000     60.0000       
- 2.0  18     si_   o_    *1      124.1000     56.4000       
- 2.0  18     si_   o_    si      149.8000     31.1000       
- 2.0  18     *     o_    *       109.5000     60.0000       
- 2.0  18     c_    s_    *7      102.0000     58.0000       
- 2.0  18     n_    s_    *6      113.1000     42.3000       
- 2.0  18     o_    s_    *5      113.1000     42.3000       
- 2.0  18     o'_   s_    *5      113.1000     42.3000       
- 2.0  18     s_    s_    *4      103.5000     75.0000       
- 2.0  18     s'_   s_    *4      109.5000     75.0000       
- 2.0  18     h_    s_    *2      112.0000     31.8000       
- 2.0  18     f_    s_    *3      109.5000     75.0000       
- 2.0  18     si_   s_    *1      109.5000     48.0000       
- 2.0  18     *     s_    *       109.5000     50.0000       
- 2.0  18     c_    sp_   *7       92.5670    126.5060       
- 2.0  18     n_    sp_   *6       92.5670    126.5060       
- 2.0  18     o_    sp_   *5       92.5670    126.5060       
- 2.0  18     o'_   sp_   *5       92.5670    126.5060       
- 2.0  18     s_    sp_   *4       92.5670    126.5060       
- 2.0  18     s'_   sp_   *4       92.5670    126.5060       
- 2.0  18     h_    sp_   *2       96.0000     48.0000       
- 2.0  18     f_    sp_   *3       92.5670    126.5060       
- 2.0  18     si_   sp_   *1       96.0000     48.0000       
- 2.0  18     *     sp_   *        92.5670    120.0000       
- 2.0  18     c_    p_    *9      109.5000     45.0000       
- 2.0  18     n_    p_    *8      109.5000     45.0000       
- 2.0  18     o_    p_    *7      109.5000     45.0000       
- 2.0  18     o'_   p_    *6      120.0000    110.0000       
- 2.0  18     s_    p_    *5      109.5000     45.0000       
- 2.0  18     s'_   p_    *4      120.0000    100.0000       
- 2.0  18     h_    p_    *2      109.5000     45.0000       
- 2.0  18     f_    p_    *3      109.5000     45.0000       
- 2.0  18     si_   p_    *1      109.5000     30.0000       
- 2.0  18     *     p_    *       109.5000     45.0000       
- 2.0  18     c_    si_   *7      113.5000     44.4000       
- 2.0  18     n_    si_   *6      113.5000     44.4000       
- 2.0  18     o_    si_   *5      113.1000     42.3000       
- 2.0  18     s_    si_   *4      113.1000     42.3000       
- 2.0  18     h_    si_   *2      112.0000     31.8000       
- 2.0  18     f_    si_   *3      117.3000     44.1000       
- 2.0  18     si_   si_   *1      113.4000     33.3000       
- 2.0  18     *     si_   *       113.5000     44.4000       
-                                                            
-
-
-
-#torsion_1      cvff_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver  Ref     I     J      K      L           Kphi        n           Phi0
-!---- ---    ----  ----   ----   ----      -------      ------     -------
- 2.0  18     *     c_     n3n_   *          0.0500        3         0.
- 2.0  18     *     c'_    n3n_   *          0.7000        2       180.
- 2.0  18     *     cp_    n3n_   *          0.5000        2       180.
- 2.0  18     *     c=_    n3n_   *          0.5000        2       180.
- 2.0  18     *     c=_1   n3n_   *          0.7000        2       180.
- 2.0  18     *     c=_2   n3n_   *          0.7000        2       180.
- 2.0  18     *     c=_3   n3n_   *          0.7000        2       180.
- 2.0  18     *     ct_    n3n_   *          0.0000        0         0.
- 2.0  18     *     na_    n3n_   *          0.0000        0         0.
- 2.0  18     *     n_     n3n_   *          0.0500        2       180.
- 2.0  18     *     n3n_   n3n_   *          0.0500        2       180.
- 2.0  18     *     np_    n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_    n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_1   n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_2   n3n_   *          0.0500        2       180.
- 2.0  18     *     n=_3   n3n_   *          0.0500        2       180.
- 2.0  18     *     o_     n3n_   *          0.3000        3         0.
- 2.0  18     *     s_     n3n_   *          0.3000        2         0.
- 2.0  18     *     si_    n3n_   *          0.0500        3         0.
- 2.0  18     *     c_     c_     *          0.1580        3         0.
- 2.0  18     *     c_     c'_    *          0.0000        0         0.
- 2.0  18     *     c_     cp_    *          0.0000        0         0.
- 2.0  18     *     c_     c=_    *          0.2110        3         0.
- 2.0  18     *     c_     c=_1   *          0.2110        3         0.
- 2.0  18     *     c_     c=_2   *          0.2110        3         0.
- 2.0  18     *     c_     c=_3   *          0.2110        3         0.
- 2.0  18     *     c_     ct_    *          0.0000        0         0.
- 2.0  18     *     c_     na_    *          0.0500        3         0.
- 2.0  18     *     c_     n_     *          0.0000        0         0.
- 2.0  18     *     c_     np_    *          0.0000        0         0.
- 2.0  18     *     c_     n=_    *          0.0000        0         0.
- 2.0  18     *     c_     n=_1   *          0.0000        0         0.
- 2.0  18     *     c_     n=_2   *          0.0000        0         0.
- 2.0  18     *     c_     n=_3   *          0.0000        0         0.
- 2.0  18     *     c_     o_     *          0.1300        3         0.
- 2.0  18     *     c_     s_     *          0.1367        3         0.
- 2.0  18     *     c_     p_     *          0.0000        0         0.
- 2.0  18     *     c_     si_    *          0.1111        3         0.
- 2.0  18     *     c'_    c'_    *          0.4500        2       180.
- 2.0  18     *     c'_    cp_    *          2.5000        2       180.
- 2.0  18     *     c'_    c=_    *          0.4500        2       180.
- 2.0  18     *     c'_    c=_1   *          0.4500        2       180.
- 2.0  18     *     c'_    c=_2   *          0.4500        2       180.
- 2.0  18     *     c'_    c=_3   *          0.4500        2       180.
- 2.0  18     *     c'_    ct_    *          0.0000        0         0.
- 2.0  18     *     c'_    n_     *          3.2000        2       180.
- 2.0  18     *     c'_    n_     h_         1.2000        2       180.
- 2.0  18     *     c'_    n=_    *          0.9000        2       180.
- 2.0  18     *     c'_    n=_1   *          0.9000        2       180.
- 2.0  18     *     c'_    n=_2   *          0.9000        2       180.
- 2.0  18     *     c'_    n=_3   *          0.9000        2       180.
- 2.0  18     *     c'_    np_    *          5.0000        2       180.
- 2.0  18     *     c'_    np_    h          1.0000        2       180.
- 2.0  18     *     c'_    o_     *          2.2500        2       180.
- 2.0  18     *     c'_    op_    *          2.2500        2       180.
- 2.0  18     *     c'_    s_     *          1.5000        2       180.
- 2.0  18     *     c'_    sp_    *          1.5000        2       180.
- 2.0  18     *     c'_    si_    *          0.0000        0         0.
- 2.0  18     *     cp_    cp_    *          3.0000        2       180.
- 2.0  18     *     cp_    c=_    *          0.5000        2       180.
- 2.0  18     *     cp_    c=_1   *          0.5000        2       180.
- 2.0  18     *     cp_    c=_2   *          0.5000        2       180.
- 2.0  18     *     cp_    c=_3   *          0.5000        2       180.
- 2.0  18     *     cp_    ct_    *          0.0000        0         0.
- 2.0  18     *     cp_    na_    *          2.2500        2       180.
- 2.0  18     *     cp_    n_     *          2.2500        2       180.
- 2.0  18     *     cp_    np_    *          2.0000        2       180.
- 2.0  18     *     cp_    np_    h_         1.0000        2       180.
- 2.0  18     *     cp_    n=_    *          1.2500        2       180.
- 2.0  18     *     cp_    n=_1   *          1.2500        2       180.
- 2.0  18     *     cp_    n=_2   *          1.2500        2       180.
- 2.0  18     *     cp_    n=_3   *          1.2500        2       180.
- 2.0  18     *     cp_    o_     *          1.8000        2       180.
- 2.0  18     *     cp_    o_     h_         0.7500        2       180.
- 2.0  18     *     cp_    op_    *          6.0000        2       180.
- 2.0  18     *     cp_    s_     *          1.5000        2       180.
- 2.0  18     *     cp_    sp_    *          6.0000        2       180.
- 2.0  18     *     cp_    si_    *          0.1667        3         0.
- 2.0  18     *     cp_    p_     *          0.2500        3         0.
- 2.0  18     *     c=_    c=_    *          4.0750        2       180.
- 2.0  18     *     c=_3   c=_3   *          4.0750        2       180.
- 2.0  18     *     c=_1   c=_3   *          4.0750        2       180.
- 2.0  18     *     c=_2   c=_2   *          3.0000        2       180.
- 2.0  18     *     c=_1   c=_1   *          0.6250        2       180.
- 2.0  18     *     c=_1   c=_2   *          0.6250        2       180.
- 2.0  18     *     c=_2   c=_3   *          0.6250        2       180.
- 2.0  18     *     c=_    ct_    *          0.0000        0         0.
- 2.0  18     *     c=_    na_    *          0.0000        0         0.
- 2.0  18     *     c=_    n_     *          1.2500        2       180.
- 2.0  18     *     c=_    np_    *          1.5000        2       180.
- 2.0  18     *     c=_    np_    h_         0.7500        2       180.
- 2.0  18     *     c=_1   ct_    *          0.0000        0         0.
- 2.0  18     *     c=_1   na_    *          0.0000        0         0.
- 2.0  18     *     c=_1   n_     *          1.2500        2       180.
- 2.0  18     *     c=_1   np_    *          1.5000        2       180.
- 2.0  18     *     c=_1   np_    h_         0.7500        2       180.
- 2.0  18     *     c=_2   ct_    *          0.0000        0         0.
- 2.0  18     *     c=_2   na_    *          0.0000        0         0.
- 2.0  18     *     c=_2   n_     *          1.2500        2       180.
- 2.0  18     *     c=_2   np_    *          1.5000        2       180.
- 2.0  18     *     c=_2   np_    h_         0.7500        2       180.
- 2.0  18     *     c=_3   ct_    *          0.0000        0         0.
- 2.0  18     *     c=_3   na_    *          0.0000        0         0.
- 2.0  18     *     c=_3   n_     *          1.2500        2       180.
- 2.0  18     *     c=_3   np_    *          1.5000        2       180.
- 2.0  18     *     c=_3   np_    h_         0.7500        2       180.
- 2.0  18     *     c=_    n=_    *          8.1500        2       180.
- 2.0  18     *     c=_3   n=_3   *          8.1500        2       180.
- 2.0  18     *     c=_1   n=_3   *          8.1500        2       180.
- 2.0  18     *     c=_3   n=_1   *          8.1500        2       180.
- 2.0  18     *     c=_2   n=_2   *          2.5000        2       180.
- 2.0  18     *     c=_1   n=_1   *          0.6250        2       180.
- 2.0  18     *     c=_1   n=_2   *          0.6250        2       180.
- 2.0  18     *     c=_2   n=_1   *          0.6250        2       180.
- 2.0  18     *     c=_2   n=_3   *          0.6250        2       180.
- 2.0  18     *     c=_3   n=_2   *          0.6250        2       180.
- 2.0  18     *     c=_    o_     *          0.9000        2       180.
- 2.0  18     *     c=_    op_    *          4.0000        2       180.
- 2.0  18     *     c=_    s_     *          1.5000        2       180.
- 2.0  18     *     c=_    sp_    *          6.0000        2       180.
- 2.0  18     *     c=_    si_    *          0.2110        3         0.
- 2.0  18     *     c=_    p_     *          1.2500        2       180.
- 2.0  18     *     c=_1   o_     *          0.9000        2       180.
- 2.0  18     *     c=_1   op_    *          4.0000        2       180.
- 2.0  18     *     c=_1   s_     *          1.5000        2       180.
- 2.0  18     *     c=_1   sp_    *          6.0000        2       180.
- 2.0  18     *     c=_1   si_    *          0.2110        3         0.
- 2.0  18     *     c=_1   p_     *          1.2500        2       180.
- 2.0  18     *     c=_2   o_     *          0.9000        2       180.
- 2.0  18     *     c=_2   op_    *          4.0000        2       180.
- 2.0  18     *     c=_2   s_     *          1.5000        2       180.
- 2.0  18     *     c=_2   sp_    *          6.0000        2       180.
- 2.0  18     *     c=_2   si_    *          0.2110        3         0.
- 2.0  18     *     c=_2   p_     *          1.2500        2       180.
- 2.0  18     *     c=_3   o_     *          0.9000        2       180.
- 2.0  18     *     c=_3   op_    *          4.0000        2       180.
- 2.0  18     *     c=_3   s_     *          1.5000        2       180.
- 2.0  18     *     c=_3   sp_    *          6.0000        2       180.
- 2.0  18     *     c=_3   si_    *          0.2110        3         0.
- 2.0  18     *     c=_3   p_     *          1.2500        2       180.
- 2.0  18     *     c+_    n_     *          3.4000        2       180.
- 2.0  18     *     ct_    ct_    *          0.0000        0         0.
- 2.0  18     *     ct_    na_    *          0.0000        0         0.
- 2.0  18     *     ct_    n_     *          0.0000        0         0.
- 2.0  18     *     ct_    np_    *          0.0000        0         0.
- 2.0  18     *     ct_    o_     *          0.0000        0         0.
- 2.0  18     *     ct_    s_     *          0.0000        0         0.
- 2.0  18     *     ct_    si_    *          0.0000        0         0.
- 2.0  18     *     na_    na_    *          0.2500        3         0.
- 2.0  18     *     na_    n_     *          0.0000        0         0.
- 2.0  18     *     na_    np_    *          0.0000        0         0.
- 2.0  18     *     na_    n=_    *          0.0000        0         0.
- 2.0  18     *     na_    n=_1   *          0.0000        0         0.
- 2.0  18     *     na_    n=_2   *          0.0000        0         0.
- 2.0  18     *     na_    n=_3   *          0.0000        0         0.
- 2.0  18     *     na_    o_     *          0.0975        3         0.
- 2.0  18     *     na_    s_     *          0.0975        3         0.
- 2.0  18     *     na_    si_    *          0.0667        3         0.
- 2.0  18     *     n_     n_     *          0.3750        2       180.
- 2.0  18     *     n_     np_    *          0.7500        2       180.
- 2.0  18     *     n_     np_    h_         0.3750        2       180.
- 2.0  18     *     n_     n=_    *          0.7500        2       180.
- 2.0  18     *     n_     n=_1   *          0.7500        2       180.
- 2.0  18     *     n_     n=_2   *          0.7500        2       180.
- 2.0  18     *     n_     n=_3   *          0.7500        2       180.
- 2.0  18     *     n_     o_     *          0.5000        2       180.
- 2.0  18     *     n_     s_     *          0.5000        2       180.
- 2.0  18     *     n_     si_    *          0.0000        0         0.
- 2.0  18     *     np_    n=_    *          1.5000        2       180.
- 2.0  18     *     np_    n=_1   *          1.5000        2       180.
- 2.0  18     *     np_    n=_2   *          1.5000        2       180.
- 2.0  18     *     np_    n=_3   *          1.5000        2       180.
- 2.0  18     *     np_    np_    *         11.0000        2       180.
- 2.0  18     *     np_    o_     *          1.0000        2       180.
- 2.0  18     *     np_    op_    *         11.0000        2       180.
- 2.0  18     *     np_    s_     *          1.0000        2       180.
- 2.0  18     *     np_    sp_    *         10.0000        2       180.
- 2.0  18     *     np_    si_    *          0.2500        2       180.
- 2.0  18     h_    np_    n=_    *          0.7500        2       180.
- 2.0  18     h_    np_    n=_1   *          0.7500        2       180.
- 2.0  18     h_    np_    n=_2   *          0.7500        2       180.
- 2.0  18     h_    np_    n=_3   *          0.7500        2       180.
- 2.0  18     h_    np_    np_    *          5.5000        2       180.
- 2.0  18     h_    np_    o_     *          0.5000        2       180.
- 2.0  18     h_    np_    op_    *         5.50000        2       180.
- 2.0  18     h_    np_    s_     *          0.5000        2       180.
- 2.0  18     h_    np_    sp_    *          5.5000        2       180.
- 2.0  18     h_    np_    si_    *          0.1250        2       180.
- 2.0  18     *     n=_    n=_    *         15.0000        2       180.
- 2.0  18     *     n=_3   n=_3   *         15.0000        2       180.
- 2.0  18     *     n=_1   n=_3   *         15.0000        2       180.
- 2.0  18     *     n=_2   n=_2   *          7.5000        2       180.
- 2.0  18     *     n=_1   n=_1   *          1.5000        2       180.
- 2.0  18     *     n=_1   n=_2   *          1.5000        2       180.
- 2.0  18     *     n=_2   n=_3   *          1.5000        2       180.
- 2.0  18     *     n=_    o_     *          0.7000        2       180.
- 2.0  18     *     n=_    s_     *          0.7000        2       180.
- 2.0  18     *     n=_    si_    *          0.2333        2       180.
- 2.0  18     *     n=_1   o_     *          0.7000        2       180.
- 2.0  18     *     n=_1   s_     *          0.7000        2       180.
- 2.0  18     *     n=_1   si_    *          0.2333        2       180.
- 2.0  18     *     n=_2   o_     *          0.7000        2       180.
- 2.0  18     *     n=_2   s_     *          0.7000        2       180.
- 2.0  18     *     n=_2   si_    *          0.2333        2       180.
- 2.0  18     *     n=_3   o_     *          0.7000        2       180.
- 2.0  18     *     n=_3   s_     *          0.7000        2       180.
- 2.0  18     *     n=_3   si_    *          0.2333        2       180.
- 2.0  18     *     o_     o_     *          1.0000        3         0.
- 2.0  18     *     o_     s_     *          1.0000        3         0.
- 2.0  18     *     o_     si_    *          0.3333        3         0.
- 2.0  18     *     o_     p_     *          0.3750        3         0.
- 2.0  18     *     s_     s_     *          5.5000        2         0.
- 2.0  18     *     s_     si_    *          0.2333        3         0.
- 2.0  18     *     s_     p_     *          0.3750        3         0.
- 2.0  18     *     si_    si_    *          0.1667        3         0.
- 2.0  18     *     si_    p_     *          0.0000        3         0.
-                                                                      
-                                                                      
-                                                                      
-
-#out_of_plane	cvff_auto
-
-> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
-
-!Ver  Ref     I     J     K     L           Kchi        n           Chi0
-!---- ---    ----  ----  ----  ----      -------      ------     -------
- 2.0  18     *     c'_   *      *        10.0000        2       180.0000
- 2.0  18     *     cp_   *      *         0.3700        2       180.0000
- 2.0  18     *     c=_   *      *        11.1000        2       180.0000
- 2.0  18     *     n_    *      *         0.0500        2       180.0000
- 2.0  18     *     np_   *      *         0.3700        2       180.0000
-
-
-#nonbond(12-6)	cvff 
-
-@type A-B
-@combination geometric
-
-> E = Aij/r^12 - Bij/r^6
-> where  Aij = sqrt( Ai * Aj )
->        Bij = sqrt( Bi * Bj )
-
-!Ver  Ref     I           A             B 
-!---- ---    ----    -----------   -----------
- 1.0   1     h         7108.4660      32.87076
- 1.0   1     cg     1790340.7240     528.48190
- 1.0   1     o'      272894.7846     498.87880
- 1.0   1     n      2266872.4000    1230.55700
- 1.0   1     c'     2968753.3590    1325.70810
- 1.0   1     c      1981049.2250    1125.99800
- 1.0   1     hn       0.00000001       0.00000
- 1.0   1     s       365906.4000     250.80000
- 1.3   6     s'     1395550.1000     956.80800 
- 1.0   1     o*      629358.0000     625.50000
- 1.0   1     h*       0.00000001       0.00000
- 3.4  33     beoh     0.00000001       0.00000
- 1.0   1     p      6025894.0000    2195.60000
- 2.0  20     ca+     119025.0000     240.25000
- 1.0   1     si     3149175.0000     710.00000
- 1.0   1     f       201106.0000     235.20000
- 1.0   1     cl     1059166.0000     541.00000
- 1.0   1     br     3572030.0000    1195.00000
- 1.0   1     Na       14000.0000     300.00000
- 1.0   1     Cl    25552052.0000    3307.00450
- 1.0   1     Br    34375640.0000    3517.84460
- 1.3   9     ar     2312930.0       1484.0920
- 1.0   1     nu       0.00000001       0.00000
- 3.2  34     py         305.7467       0.00111
- 3.2  34     vy        5798.1994       0.00000
- 3.2  34     ayt        183.7928      20.42565
- 3.2  35     ti4c     33874.9079       0.00025
- 3.2  35     ca2c    430342.8075    1535.58846
- 3.2  36     nh4+   3832879.5370    2377.46428
- 3.2  36     cly-   5328228.5280     676.85728
- 3.2  36     so4y         0.2431      44.55457
- 3.2  35     sr2c   1097544.2980       0.00000
- 3.2  24     sy         368.5103       0.00118
- 3.1  23     sz         103.8039       0.00069
- 3.2  24     oy      989199.2750     676.85728
- 3.1  23     oz      388611.3727       0.18928
- 3.2  24     ay        2326.0964       2.04660 
- 3.1  23     az         278.3910    1690.14959
- 3.1  23     pz           0.1326     874.40119
- 3.1  23     ga          80.9632       0.00000 
- 3.1  23     ge          82.8131      27.40220 
- 3.1  23     tioc      6915.3989    3262.49972   
- 3.1  23     titd      1231.5903       0.00000
- 3.1  23     li+       1252.1495       0.03437 
- 3.2  24     nac+    224513.0317    2377.46428 
- 3.1  23     na+      67423.6364       0.00046 
- 3.1  23     k+       12886.4561       0.00009 
- 3.1  23     rb+    4300534.1423    6957.88573 
- 3.1  23     cs+    7280468.2656    1021.07213 
- 3.2  24     fe2c     56757.5734    2377.46428 
- 3.2  24     mg2c     27194.3713    2377.46428 
- 3.3  25     mn4c     15940.6170    6429.8290 
- 3.3  25     co2c     29906.3803    1995.4833
- 3.3  25     mn3c      2211.2096       0.0138 
- 3.3  25     lic+      1154.3029       0.0000
- 3.3  25     ni2c      8579.4845       0.0000
- 3.1  23     mg2+     12275.1109    1383.78426 
- 3.1  23     ca2+    300393.7486     432.82651 
- 3.1  23     ba2+   2641062.0890      14.11481 
- 3.1  23     cu2+      8568.2586       0.00071
- 3.1  26     f-       98927.2590       0.18928 
- 3.1  23     cl-     536839.0775       0.02976 
- 3.1  23     br-          2.8937       0.02976 
- 3.1  23     i-         394.6286       0.02976 
- 3.1  23     so4         12.9538    3277.36445  
- 3.2  24     hocl         0.0046       0.00000  
- 3.2  27     pd2+      7748.8541       0.00000  
- 3.4  30     lioh       205.1053      10.45753
- 3.4  30     naoh     12250.6790      75.16294
- 3.4  30     koh     428660.3697     435.04961
- 3.4  30     foh     397492.5026     920.73615
- 3.4  30     cloh  52832487.3113   13268.78826
- 2.1  27     Al     3784321.4254   11699.84934
- 2.1  27     Au     4603936.5046   13692.05223
- 2.1  27     Pb    24856948.1942   23280.48320
- 2.1  27     Ni      955901.6916    6768.92014
- 2.1  27     Pd     2581174.9390   10078.92459
- 2.1  27     Pt     4576819.9618   16963.30818
- 2.1  27     Ag     3712095.6064   10865.51833
- 2.1  27     Cu     1007210.0670    6166.70278
- 2.1  27     Cr     1222517.4049    7523.46700
- 2.1  27     Fe     1186612.1982    7590.28296
- 2.1  27     Li     5192358.6600    9916.81768
- 2.1  27     Mo     5869689.0344   21298.66304
- 2.1  27     W      7876811.6340   27853.23915
- 2.2  29     al    11422865.0000    2282.96606
-
-
-
-
-#bond_increments        cvff
-
-!Ver  Ref     I     J       DeltaIJ     DeltaJI
-!---- ---    ----  ----     -------     -------
- 3.0  22     no    o-        0.1684     -0.1684             
- 3.0  22     no    cp       -0.1792      0.1792             
- 2.0  18     c'    cp       -0.1792      0.1792             
- 1.0   1     c     cr        0.0000      0.0000             
- 1.0   1     c     ci        0.0000      0.0000             
- 1.0   1     c     n1        0.1000     -0.1000             
- 1.0   1     c     s1       -0.1000      0.1000             
- 1.0   1     c'    o-        0.0700     -0.5700             
- 1.0   1     ci    h        -0.2300      0.2300             
- 1.0   1     ci    ci        0.0000      0.0000             
- 1.0   1     ci    ni        0.3200     -0.0700             
- 1.0   1     cr    n         0.3800     -0.3800             
- 1.0   1     cr    n1        0.5000      0.0000             
- 1.0   1     cr    n2        0.0000      0.0000             
- 1.0   1     cr    n=        0.4000     -0.4000             
- 1.0   1     n     hn       -0.2800      0.2800             
- 1.0   1     n     lp        0.0000      0.0000             
- 1.0   1     n1    hn        0.0000      0.5000             
- 1.0   1     n1    lp        0.0000      0.0000             
- 1.0   1     n2    hn       -0.2800      0.2800             
- 1.0   1     n2    lp        0.0000      0.0000             
- 1.0   1     n3    hn       -0.1400      0.1400             
- 1.0   1     n3    lp        0.0000      0.0000             
- 1.0   1     n4    hn       -0.1100      0.3600             
- 1.0   1     n4    lp        0.0000      0.0000             
- 1.0   1     np    hn       -0.2800      0.2800             
- 1.0   1     np    lp        0.0000      0.0000             
- 1.0   1     ni    hn       -0.3600      0.3600             
- 1.0   1     ni    lp        0.0000      0.0000             
- 1.0   1     o     ho       -0.2233      0.2233             
- 1.0   1     o     lp        0.0000      0.0000             
- 1.0   1     oh    ho       -0.3500      0.3500             
- 1.0   1     oh    lp        0.0000      0.0000             
- 1.0   1     o*    h*       -0.4100      0.4100             
- 3.4  33     o*    beoh      0.0000      0.0000             
- 1.0   1     o*    lp        0.0000      0.0000             
- 1.0   1     o-    p        -0.8500      0.3500             
- 2.0  18     s-    p        -0.6824      0.1824
- 1.0   1     sh    hs       -0.1000      0.1000             
- 1.0   1     sh    lp        0.0000      0.0000             
- 1.0   1     s1    s1        0.0000      0.0000             
- 1.0   1     h     p         0.1000     -0.1000             
- 1.3   4     d     d         0.0         0.0                
- 1.0   1     p     lp        0.0000      0.0000             
- 1.0   1     f     lp        0.0000      0.0000             
- 1.0   1     cl    lp        0.0000      0.0000             
- 1.0   1     br    lp        0.0000      0.0000             
- 1.0   1     c     c         0.0000      0.0000             
- 1.0   1     c     c'        0.0000      0.0000             
- 1.0   1     c     cp        0.0000      0.0000             
- 1.0   1     c     c5        0.0000      0.0000             
- 1.0   1     c     cs        0.0000      0.0000             
- 1.0   1     c     c=        0.1000     -0.1000             
- 1.0   1     c     c=1       0.1000     -0.1000             
- 1.0   1     c     c=2       0.1000     -0.1000             
- 2.0  18     c     c-        0.0865     -0.0865             
- 1.2   3     c     ct        0.0400     -0.0400             
- 1.0   1     c     n3        0.2200     -0.2200             
- 1.0   1     c     n         0.2200     -0.2200             
- 1.0   1     c     n2        0.0000      0.0000             
- 1.0   1     c     n=        0.1100     -0.1100             
- 1.0   1     c     n=1       0.1100     -0.1100             
- 1.0   1     c     n=2       0.1100     -0.1100             
- 1.0   1     c     np        0.1100     -0.1100             
- 1.0   1     c     n4        0.4200     -0.1700             
- 1.3   5     c     nt        0.1000     -0.1000             
- 2.0  18     c     nz        0.3640     -0.3640             
- 1.0   1     c     o         0.1500     -0.1500             
- 1.0   1     c     oh        0.0300     -0.0300             
- 2.0  18     c     oz        0.1742     -0.1742             
- 2.0  18     c     op        0.3957     -0.3957             
- 1.0   1     c     s        -0.0500      0.0500             
- 1.0   1     c     sh       -0.1000      0.1000             
- 2.0  18     c     sp        0.1180     -0.1180             
- 2.0  18     c     s'        0.1180     -0.1180             
- 2.0  18     c     p        -0.0785      0.0785             
- 1.0   1     c     h        -0.1000      0.1000             
- 1.0   1     c     f         0.2750     -0.2750             
- 1.0   1     c     cl        0.2260     -0.2260             
- 1.0   1     c     br        0.1920     -0.1920             
- 2.0  18     c     i         0.1120     -0.1120             
- 1.0   1     c     si        0.0000      0.0000             
- 2.0  18     c'    c'        0.0000      0.0000             
- 1.5  11     c'    c5        0.0         0.0                
- 1.5  11     c'    cs        0.0         0.0                
- 1.0   1     c'    c=        0.0000      0.0000             
- 1.0   1     c'    c=1       0.0000      0.0000             
- 1.0   1     c'    c=2       0.0000      0.0000             
- 2.0  18     c'    c-       -0.1368      0.1368             
- 2.0  18     c'    ct       -0.0927      0.0927             
- 2.0  18     c'    n3       -0.0442      0.0442             
- 1.0   1     c'    n         0.0000      0.0000             
- 1.0   1     c'    n2        0.0000      0.0000             
- 2.0  18     c'    n=        0.0362     -0.0362             
- 2.0  18     c'    n=1       0.0362     -0.0362             
- 2.0  18     c'    n=2       0.0362     -0.0362             
- 2.0  18     c'    np        0.0362     -0.0362             
- 2.0  18     c'    n4        0.1331      0.1169             
- 2.0  18     c'    nz        0.1641     -0.1641             
- 1.0   1     c'    o         0.0300     -0.0300             
- 1.0   1     c'    oh        0.0300     -0.0300             
- 2.0  18     c'    oz       -0.0135      0.0135             
- 1.4  10     c'    op        0.0300     -0.0300             
- 1.0   1     c'    o'        0.3800     -0.3800             
- 2.0  18     c'    s        -0.1528      0.1528             
- 2.0  18     c'    sh       -0.2033      0.2033             
- 2.0  18     c'    sp       -0.1079      0.1079             
- 1.3   7     c'    s'        0.0         0.0                
- 2.0  18     c'    p        -0.3283      0.3283             
- 1.0   1     c'    h        -0.2132      0.2132             
- 2.0  18     c'    f         0.1116     -0.1116             
- 2.0  18     c'    cl       -0.0594      0.0594             
- 2.0  18     c'    br       -0.1152      0.1152             
- 2.0  18     c'    i        -0.1291      0.1291             
- 2.0  18     c'    si       -0.4405      0.4405             
- 1.0   1     cp    cp        0.0000      0.0000             
- 1.0   1     cp    c5        0.0000      0.0000             
- 2.0  18     cp    cs        0.0000      0.0000             
- 2.0  18     cp    c=        0.0000      0.0000             
- 2.0  18     cp    c=1       0.0000      0.0000             
- 2.0  18     cp    c=2       0.0000      0.0000             
- 2.0  18     cp    c-        0.0424     -0.0424             
- 2.0  18     cp    ct        0.0852     -0.0852             
- 2.0  18     cp    n3        0.1216     -0.1216             
- 1.0   1     cp    n         0.1100     -0.1100             
- 1.1   2     cp    n2        0.1050     -0.1050             
- 2.0  18     cp    n=        0.1993     -0.1993             
- 2.0  18     cp    n=1       0.1993     -0.1993             
- 2.0  18     cp    n=2       0.1993     -0.1993             
- 1.0   1     cp    np        0.1100     -0.1100             
- 2.0  18     cp    n4        0.2989     -0.0489             
- 2.0  18     cp    nz        0.3230     -0.3230             
- 1.9  16     cp    o         0.0282     -0.0282             
- 1.0   1     cp    oh        0.0300     -0.0300             
- 2.0  18     cp    oz        0.1367     -0.1367             
- 2.0  18     cp    op        0.3583     -0.3583             
- 2.0  18     cp    o'        0.3583     -0.3583             
- 2.0  18     cp    s         0.0282     -0.0282             
- 2.0  18     cp    sh       -0.0222      0.0222             
- 2.0  18     cp    sp        0.0732     -0.0732             
- 2.0  18     cp    s'        0.0732     -0.0732             
- 2.0  18     cp    p        -0.1267      0.1267             
- 1.0   1     cp    h        -0.1000      0.1000             
- 1.0   1     cp    f         0.1300     -0.1300             
- 1.0   1     cp    cl        0.1020     -0.1020             
- 1.0   1     cp    br        0.0800     -0.0800             
- 2.0  18     cp    i         0.0642     -0.0642             
- 2.0  18     cp    si       -0.2270      0.2270             
- 1.0   1     c5    c5        0.0000      0.0000             
- 1.3   6     c5    cs        0.0000      0.0000             
- 2.0  18     c5    c=        0.0000      0.0000             
- 2.0  18     c5    c=1       0.0000      0.0000             
- 2.0  18     c5    c=2       0.0000      0.0000             
- 2.0  18     c5    c-        0.0424     -0.0424             
- 2.0  18     c5    ct        0.0852     -0.0852             
- 2.0  18     c5    n3        0.1216     -0.1216             
- 1.4  10     c5    n         0.1100     -0.1100             
- 2.0  18     c5    n2        0.1993     -0.1993             
- 2.0  18     c5    n=        0.1993     -0.1993             
- 2.0  18     c5    n=1       0.1993     -0.1993             
- 2.0  18     c5    n=2       0.1993     -0.1993             
- 1.0   1     c5    np        0.1400     -0.1400             
- 2.0  18     c5    n4        0.2989     -0.0489             
- 2.0  18     c5    nz        0.3230     -0.3230             
- 1.2   3     c5    o         0.1100     -0.1100             
- 2.0  18     c5    oh        0.0297     -0.0297             
- 2.0  18     c5    oz        0.1367     -0.1367             
- 1.3   8     c5    op        0.1100     -0.1100             
- 2.0  18     c5    o'        0.3583     -0.3583             
- 1.2   3     c5    s        -0.1500      0.1500             
- 2.0  18     c5    sh       -0.0222      0.0222             
- 2.0  18     c5    sp        0.0732     -0.0732             
- 2.0  18     c5    s'        0.0732     -0.0732             
- 2.0  18     c5    p        -0.1267      0.1267             
- 1.0   1     c5    h        -0.1300      0.1300             
- 2.0  18     c5    f         0.2589     -0.2589             
- 2.0  18     c5    cl        0.1163     -0.1163             
- 2.0  18     c5    br        0.0725     -0.0725             
- 2.0  18     c5    i         0.0642     -0.0642             
- 2.0  18     c5    si       -0.2270      0.2270             
- 2.0  18     cs    cs        0.0000      0.0000             
- 2.0  18     cs    c=        0.0000      0.0000             
- 2.0  18     cs    c=1       0.0000      0.0000             
- 2.0  18     cs    c=2       0.0000      0.0000             
- 2.0  18     cs    c-        0.0424     -0.0424             
- 2.0  18     cs    ct        0.0852     -0.0852             
- 2.0  18     cs    n3        0.1216     -0.1216             
- 2.0  18     cs    n         0.1993     -0.1993             
- 2.0  18     cs    n2        0.1993     -0.1993             
- 2.0  18     cs    n=        0.1993     -0.1993             
- 2.0  18     cs    n=1       0.1993     -0.1993             
- 2.0  18     cs    n=2       0.1993     -0.1993             
- 2.0  18     cs    np        0.1993     -0.1993             
- 2.0  18     cs    n4        0.2989     -0.0489             
- 2.0  18     cs    nz        0.3230     -0.3230             
- 2.0  18     cs    o         0.1367     -0.1367             
- 2.0  18     cs    oh        0.0297     -0.0297             
- 2.0  18     cs    oz        0.1367     -0.1367             
- 2.0  18     cs    op        0.3583     -0.3583             
- 2.0  18     cs    o'        0.3583     -0.3583             
- 2.0  18     cs    s         0.0282     -0.0282             
- 2.0  18     cs    sh       -0.0222      0.0222             
- 1.3   6     cs    sp       -0.1500      0.1500             
- 2.0  18     cs    s'        0.0732     -0.0732             
- 2.0  18     cs    p        -0.1267      0.1267             
- 1.3   6     cs    h        -0.1300      0.1300             
- 2.0  18     cs    f         0.2589     -0.2589             
- 2.0  18     cs    cl        0.1163     -0.1163             
- 2.0  18     cs    br        0.0725     -0.0725             
- 2.0  18     cs    i         0.0642     -0.0642             
- 2.0  18     cs    si       -0.2270      0.2270             
- 1.0   1     c=    c=        0.0000      0.0000             
- 2.0  18     c=    c=1       0.0000      0.0000             
- 2.0  18     c=    c=2       0.0000      0.0000             
- 2.0  18     c=    c-        0.0424     -0.0424             
- 2.0  18     c=    ct        0.0852     -0.0852             
- 2.0  18     c=    n3        0.1216     -0.1216             
- 2.0  18     c=    n         0.1993     -0.1993             
- 2.0  18     c=    n2        0.1993     -0.1993             
- 1.0   1     c=    n=        0.3000     -0.3000             
- 1.0   1     c=    n=1       0.3000     -0.3000             
- 1.0   1     c=    n=2       0.3000     -0.3000             
- 2.0  18     c=    np        0.1993     -0.1993             
- 2.0  18     c=    n4        0.2989     -0.0489             
- 2.0  18     c=    nz        0.3230     -0.3230             
- 2.0  18     c=    o         0.1367     -0.1367             
- 2.0  18     c=    oh        0.0297     -0.0297             
- 2.0  18     c=    oz        0.1367     -0.1367             
- 2.0  18     c=    op        0.3583     -0.3583             
- 2.0  18     c=    o'        0.3583     -0.3583             
- 2.0  18     c=    s         0.0282     -0.0282             
- 2.0  18     c=    sh       -0.0222      0.0222             
- 2.0  18     c=    sp        0.0732     -0.0732             
- 2.0  18     c=    s'        0.0732     -0.0732             
- 2.0  18     c=    p        -0.1267      0.1267             
- 1.0   1     c=    h        -0.1000      0.1000             
- 2.0  18     c=    f         0.2589     -0.2589             
- 2.0  18     c=    cl        0.1163     -0.1163             
- 2.0  18     c=    br        0.0725     -0.0725             
- 2.0  18     c=    i         0.0642     -0.0642             
- 2.0  18     c=    si       -0.2270      0.2270             
- 2.0  18     c=1   c=1       0.0000      0.0000             
- 2.0  18     c=1   c=2       0.0000      0.0000             
- 2.0  18     c=1   c-        0.0424     -0.0424             
- 2.0  18     c=1   ct        0.0852     -0.0852             
- 2.0  18     c=1   n3        0.1216     -0.1216             
- 2.0  18     c=1   n         0.1993     -0.1993             
- 2.0  18     c=1   n2        0.1993     -0.1993             
- 1.0   1     c=1   n=        0.3000     -0.3000             
- 1.0   1     c=1   n=1       0.3000     -0.3000             
- 1.0   1     c=1   n=2       0.3000     -0.3000             
- 2.0  18     c=1   np        0.1993     -0.1993             
- 2.0  18     c=1   n4        0.2989     -0.0489             
- 2.0  18     c=1   nz        0.3230     -0.3230             
- 2.0  18     c=1   o         0.1367     -0.1367             
- 2.0  18     c=1   oh        0.0297     -0.0297             
- 2.0  18     c=1   oz        0.1367     -0.1367             
- 2.0  18     c=1   op        0.3583     -0.3583             
- 2.0  18     c=1   o'        0.3583     -0.3583             
- 2.0  18     c=1   s         0.0282     -0.0282             
- 2.0  18     c=1   sh       -0.0222      0.0222             
- 2.0  18     c=1   sp        0.0732     -0.0732             
- 2.0  18     c=1   s'        0.0732     -0.0732             
- 2.0  18     c=1   p        -0.1267      0.1267             
- 1.0   1     c=1   h        -0.1000      0.1000             
- 2.0  18     c=1   f         0.2589     -0.2589             
- 2.0  18     c=1   cl        0.1163     -0.1163             
- 2.0  18     c=1   br        0.0725     -0.0725             
- 2.0  18     c=1   i         0.0642     -0.0642             
- 2.0  18     c=1   si       -0.2270      0.2270             
- 2.0  18     c=2   c=2       0.0000      0.0000             
- 2.0  18     c=2   c-        0.0424     -0.0424             
- 2.0  18     c=2   ct        0.0852     -0.0852             
- 2.0  18     c=2   n3        0.1216     -0.1216             
- 2.0  18     c=2   n         0.1993     -0.1993             
- 2.0  18     c=2   n2        0.1993     -0.1993             
- 1.0   1     c=2   n=        0.3000     -0.3000             
- 1.0   1     c=2   n=1       0.3000     -0.3000             
- 1.0   1     c=2   n=2       0.3000     -0.3000             
- 2.0  18     c=2   np        0.1993     -0.1993             
- 2.0  18     c=2   n4        0.2989     -0.0489             
- 2.0  18     c=2   nz        0.3230     -0.3230             
- 2.0  18     c=2   o         0.1367     -0.1367             
- 2.0  18     c=2   oh        0.0297     -0.0297             
- 2.0  18     c=2   oz        0.1367     -0.1367             
- 2.0  18     c=2   op        0.3583     -0.3583             
- 2.0  18     c=2   o'        0.3583     -0.3583             
- 2.0  18     c=2   s         0.0282     -0.0282             
- 2.0  18     c=2   sh       -0.0222      0.0222             
- 2.0  18     c=2   sp        0.0732     -0.0732             
- 2.0  18     c=2   s'        0.0732     -0.0732             
- 2.0  18     c=2   p        -0.1267      0.1267             
- 1.0   1     c=2   h        -0.1000      0.1000             
- 2.0  18     c=2   f         0.2589     -0.2589             
- 2.0  18     c=2   cl        0.1163     -0.1163             
- 2.0  18     c=2   br        0.0725     -0.0725             
- 2.0  18     c=2   i         0.0642     -0.0642             
- 2.0  18     c=2   si       -0.2270      0.2270             
- 2.0  18     c-    c-        0.0000      0.0000             
- 2.0  18     c-    ct        0.0432     -0.0432             
- 2.0  18     c-    n3        0.0824     -0.0824             
- 2.0  18     c-    n         0.1607     -0.1607             
- 2.0  18     c-    n2        0.1607     -0.1607             
- 2.0  18     c-    n=        0.1607     -0.1607             
- 2.0  18     c-    n=1       0.1607     -0.1607             
- 2.0  18     c-    n=2       0.1607     -0.1607             
- 2.0  18     c-    np        0.1607     -0.1607             
- 2.0  18     c-    n4        0.2597     -0.0097             
- 2.0  18     c-    nz        0.2854     -0.2854             
- 2.0  18     c-    o         0.1012     -0.1012             
- 2.0  18     c-    oh       -0.0058      0.0058             
- 2.0  18     c-    oz        0.1012     -0.1012             
- 2.0  18     c-    op        0.3241     -0.3241             
- 2.0  18     c-    o'        0.3241     -0.3241             
- 2.0  18     c-    s        -0.0146      0.0146             
- 2.0  18     c-    sh       -0.0650      0.0650             
- 2.0  18     c-    sp        0.0304     -0.0304             
- 2.0  18     c-    s'        0.0304     -0.0304             
- 2.0  18     c-    s-       -0.1223     -0.3777
- 2.0  18     c-    p        -0.1744      0.1744             
- 2.0  18     c-    h        -0.1549      0.1549             
- 2.0  18     c-    f         0.2241     -0.2241             
- 2.0  18     c-    cl        0.0747     -0.0747             
- 2.0  18     c-    br        0.0281     -0.0281             
- 2.0  18     c-    i         0.0185     -0.0185             
- 2.0  18     c-    si       -0.2775      0.2775             
- 2.0  18     ct    ct        0.0000      0.0000             
- 2.0  18     ct    n3        0.0419     -0.0419             
- 2.0  18     ct    n         0.1204     -0.1204             
- 2.0  18     ct    n2        0.1204     -0.1204             
- 2.0  18     ct    n=        0.1204     -0.1204             
- 2.0  18     ct    n=1       0.1204     -0.1204             
- 2.0  18     ct    n=2       0.1204     -0.1204             
- 2.0  18     ct    np        0.1204     -0.1204             
- 2.0  18     ct    n4        0.2181      0.0319             
- 2.0  18     ct    nz        0.2454     -0.2454             
- 2.0  18     ct    o         0.0644     -0.0644             
- 2.0  18     ct    oh       -0.0420      0.0420             
- 2.0  18     ct    oz        0.0644     -0.0644             
- 2.0  18     ct    op        0.2874     -0.2874             
- 2.0  18     ct    o'        0.2874     -0.2874             
- 2.0  18     ct    s        -0.0581      0.0581             
- 2.0  18     ct    sh       -0.1082      0.1082             
- 2.0  18     ct    sp       -0.0135      0.0135             
- 2.0  18     ct    s'       -0.0135      0.0135             
- 2.0  18     ct    p        -0.2216      0.2216             
- 1.2   3     ct    h        -0.2000      0.2000             
- 2.0  18     ct    f         0.1873     -0.1873             
- 2.0  18     ct    cl        0.0319     -0.0319             
- 2.0  18     ct    br       -0.0173      0.0173             
- 2.0  18     ct    i        -0.0281      0.0281             
- 2.0  18     ct    si       -0.3266      0.3266             
- 2.0  18     n3    n3        0.0000      0.0000             
- 2.0  18     n3    n         0.0742     -0.0742             
- 2.0  18     n3    n2        0.0742     -0.0742             
- 2.0  18     n3    n=        0.0742     -0.0742             
- 2.0  18     n3    n=1       0.0742     -0.0742             
- 2.0  18     n3    n=2       0.0742     -0.0742             
- 2.0  18     n3    np        0.0742     -0.0742             
- 2.0  18     n3    n4        0.1650      0.0850             
- 2.0  18     n3    nz        0.1927     -0.1927             
- 2.0  18     n3    o         0.0249     -0.0249             
- 2.0  18     n3    oh       -0.0754      0.0754             
- 2.0  18     n3    oz        0.0249     -0.0249             
- 2.0  18     n3    op        0.2369     -0.2369             
- 2.0  18     n3    o'        0.2369     -0.2369             
- 2.0  18     n3    s        -0.0967      0.0967             
- 2.0  18     n3    sh       -0.1434      0.1434             
- 2.0  18     n3    sp       -0.0551      0.0551             
- 2.0  18     n3    s'       -0.0551      0.0551             
- 2.0  18     n3    p        -0.2518      0.2518             
- 2.0  18     n3    h        -0.2386      0.2386             
- 2.0  18     n3    f         0.1415     -0.1415             
- 2.0  18     n3    cl       -0.0117      0.0117             
- 2.0  18     n3    br       -0.0601      0.0601             
- 2.0  18     n3    i        -0.0714      0.0714             
- 2.0  18     n3    si       -0.3501      0.3501             
- 2.0  18     n     n         0.0000      0.0000             
- 2.0  18     n     n2        0.0000      0.0000             
- 2.0  18     n     n=        0.0000      0.0000             
- 2.0  18     n     n=1       0.0000      0.0000             
- 2.0  18     n     n=2       0.0000      0.0000             
- 2.0  18     n     np        0.0000      0.0000             
- 2.0  18     n     n4        0.0883      0.1617             
- 2.0  18     n     nz        0.1186     -0.1186             
- 2.0  18     n     o        -0.0432      0.0432             
- 2.0  18     n     oh       -0.1421      0.1421             
- 2.0  18     n     oz       -0.0432      0.0432             
- 2.0  18     n     op        0.1684     -0.1684             
- 2.0  18     n     o'        0.1684     -0.1684             
- 2.0  18     n     s        -0.1755      0.1755             
- 2.0  18     n     sh       -0.2214      0.2214             
- 2.0  18     n     sp       -0.1346      0.1346             
- 2.0  18     n     s'       -0.1346      0.1346             
- 2.0  18     n     p        -0.3359      0.3359             
- 2.0  18     n     h        -0.3278      0.3278             
- 2.0  18     n     f         0.0731     -0.0731             
- 2.0  18     n     cl       -0.0897      0.0897             
- 2.0  18     n     br       -0.1422      0.1422             
- 2.0  18     n     i        -0.1554      0.1554             
- 2.0  18     n     si       -0.4367      0.4367             
- 2.0  18     n2    n2        0.0000      0.0000             
- 2.0  18     n2    n=        0.0000      0.0000             
- 2.0  18     n2    n=1       0.0000      0.0000             
- 2.0  18     n2    n=2       0.0000      0.0000             
- 2.0  18     n2    np        0.0000      0.0000             
- 2.0  18     n2    n4        0.0883      0.1617             
- 2.0  18     n2    nz        0.1186     -0.1186             
- 2.0  18     n2    o        -0.0432      0.0432             
- 2.0  18     n2    oh       -0.1421      0.1421             
- 2.0  18     n2    oz       -0.0432      0.0432             
- 2.0  18     n2    op        0.1684     -0.1684             
- 2.0  18     n2    o'        0.1684     -0.1684             
- 2.0  18     n2    s        -0.1755      0.1755             
- 2.0  18     n2    sh       -0.2214      0.2214             
- 2.0  18     n2    sp       -0.1346      0.1346             
- 2.0  18     n2    s'       -0.1346      0.1346             
- 2.0  18     n2    p        -0.3359      0.3359             
- 2.0  18     n2    h        -0.3278      0.3278             
- 2.0  18     n2    f         0.0731     -0.0731             
- 2.0  18     n2    cl       -0.0897      0.0897             
- 2.0  18     n2    br       -0.1422      0.1422             
- 2.0  18     n2    i        -0.1554      0.1554             
- 2.0  18     n2    si       -0.4367      0.4367             
- 2.0  18     n=    n=        0.0000      0.0000             
- 2.0  18     n=    n=1       0.0000      0.0000             
- 2.0  18     n=    n=2       0.0000      0.0000             
- 2.0  18     n=    np        0.0000      0.0000             
- 2.0  18     n=    n4        0.0883      0.1617             
- 2.0  18     n=    nz        0.1186     -0.1186             
- 2.0  18     n=    o        -0.0432      0.0432             
- 2.0  18     n=    oh       -0.1421      0.1421             
- 2.0  18     n=    oz       -0.0432      0.0432             
- 2.0  18     n=    op        0.1684     -0.1684             
- 2.0  18     n=    o'        0.1684     -0.1684             
- 2.0  18     n=    o-        0.1684     -0.1684             
- 2.0  18     n=    s        -0.1755      0.1755             
- 2.0  18     n=    sh       -0.2214      0.2214             
- 2.0  18     n=    sp       -0.1346      0.1346             
- 2.0  18     n=    s'       -0.1346      0.1346             
- 2.0  18     n=    p        -0.3359      0.3359             
- 2.0  18     n=    h        -0.3278      0.3278             
- 2.0  18     n=    f         0.0731     -0.0731             
- 2.0  18     n=    cl       -0.0897      0.0897             
- 2.0  18     n=    br       -0.1422      0.1422             
- 2.0  18     n=    i        -0.1554      0.1554             
- 2.0  18     n=    si       -0.4367      0.4367             
- 2.0  18     n=1   n=1       0.0000      0.0000             
- 2.0  18     n=1   n=2       0.0000      0.0000             
- 2.0  18     n=1   np        0.0000      0.0000             
- 2.0  18     n=1   n4        0.0883      0.1617             
- 2.0  18     n=1   nz        0.1186     -0.1186             
- 2.0  18     n=1   o        -0.0432      0.0432             
- 2.0  18     n=1   oh       -0.1421      0.1421             
- 2.0  18     n=1   oz       -0.0432      0.0432             
- 2.0  18     n=1   op        0.1684     -0.1684             
- 2.0  18     n=1   o'        0.1684     -0.1684             
- 2.0  18     n=1   s        -0.1755      0.1755             
- 2.0  18     n=1   sh       -0.2214      0.2214             
- 2.0  18     n=1   sp       -0.1346      0.1346             
- 2.0  18     n=1   s'       -0.1346      0.1346             
- 2.0  18     n=1   p        -0.3359      0.3359             
- 2.0  18     n=1   h        -0.3278      0.3278             
- 2.0  18     n=1   f         0.0731     -0.0731             
- 2.0  18     n=1   cl       -0.0897      0.0897             
- 2.0  18     n=1   br       -0.1422      0.1422             
- 2.0  18     n=1   i        -0.1554      0.1554             
- 2.0  18     n=1   si       -0.4367      0.4367             
- 2.0  18     n=2   n=2       0.0000      0.0000             
- 2.0  18     n=2   np        0.0000      0.0000             
- 2.0  18     n=2   n4        0.0883      0.1617             
- 2.0  18     n=2   nz        0.1186     -0.1186             
- 2.0  18     n=2   o        -0.0432      0.0432             
- 2.0  18     n=2   oh       -0.1421      0.1421             
- 2.0  18     n=2   oz       -0.0432      0.0432             
- 2.0  18     n=2   op        0.1684     -0.1684             
- 2.0  18     n=2   o'        0.1684     -0.1684             
- 2.0  18     n=2   s        -0.1755      0.1755             
- 2.0  18     n=2   sh       -0.2214      0.2214             
- 2.0  18     n=2   sp       -0.1346      0.1346             
- 2.0  18     n=2   s'       -0.1346      0.1346             
- 2.0  18     n=2   p        -0.3359      0.3359             
- 2.0  18     n=2   h        -0.3278      0.3278             
- 2.0  18     n=2   f         0.0731     -0.0731             
- 2.0  18     n=2   cl       -0.0897      0.0897             
- 2.0  18     n=2   br       -0.1422      0.1422             
- 2.0  18     n=2   i        -0.1554      0.1554             
- 2.0  18     n=2   si       -0.4367      0.4367             
- 2.0  18     np    np        0.0000      0.0000             
- 2.0  18     np    n4        0.0883      0.1617             
- 2.0  18     np    nz        0.1186     -0.1186             
- 2.0  18     np    o        -0.0432      0.0432             
- 2.0  18     np    oh       -0.1421      0.1421             
- 2.0  18     np    oz       -0.0432      0.0432             
- 2.0  18     np    op        0.1684     -0.1684             
- 2.0  18     np    o'        0.1684     -0.1684             
- 2.0  18     np    o-        0.1684     -0.1684             
- 2.0  18     np    s        -0.1755      0.1755             
- 2.0  18     np    sh       -0.2214      0.2214             
- 2.0  18     np    sp       -0.1346      0.1346             
- 2.0  18     np    s'       -0.1346      0.1346             
- 2.0  18     np    p        -0.3359      0.3359             
- 2.0  18     np    h        -0.3278      0.3278             
- 2.0  18     np    f         0.0731     -0.0731             
- 2.0  18     np    cl       -0.0897      0.0897             
- 2.0  18     np    br       -0.1422      0.1422             
- 2.0  18     np    i        -0.1554      0.1554             
- 2.0  18     np    si       -0.4367      0.4367             
- 2.0  18     n4    n4        0.2500      0.2500             
- 2.0  18     n4    nz        0.2842     -0.0342             
- 2.0  18     n4    o         0.1245      0.1255             
- 2.0  18     n4    oh        0.0242      0.2258             
- 2.0  18     n4    oz        0.1245      0.1255             
- 2.0  18     n4    op        0.3418     -0.0918             
- 2.0  18     n4    o'        0.3418     -0.0918             
- 2.0  18     n4    s        -0.0257      0.2757             
- 2.0  18     n4    sh       -0.0723      0.3223             
- 2.0  18     n4    sp        0.0159      0.2341             
- 2.0  18     n4    s'        0.0159      0.2341             
- 2.0  18     n4    p        -0.1994      0.4494             
- 2.0  18     n4    h        -0.1978      0.4478             
- 2.0  18     n4    f         0.2438      0.0062             
- 2.0  18     n4    cl        0.0642      0.1858             
- 2.0  18     n4    br        0.0048      0.2452             
- 2.0  18     n4    i        -0.0114      0.2614             
- 2.0  18     n4    si       -0.3083      0.5583             
- 1.3   4     nz    nz        0.0         0.0                
- 2.0  18     nz    o        -0.1523      0.1523             
- 2.0  18     nz    oh       -0.2490      0.2490             
- 2.0  18     nz    oz       -0.1523      0.1523             
- 2.0  18     nz    op        0.0585     -0.0585             
- 2.0  18     nz    o'        0.0585     -0.0585             
- 2.0  18     nz    s        -0.3010      0.3010             
- 2.0  18     nz    sh       -0.3457      0.3457             
- 2.0  18     nz    sp       -0.2612      0.2612             
- 2.0  18     nz    s'       -0.2612      0.2612             
- 2.0  18     nz    p        -0.4691      0.4691             
- 2.0  18     nz    h        -0.4688      0.4688             
- 2.0  18     nz    f        -0.0367      0.0367             
- 2.0  18     nz    cl       -0.2141      0.2141             
- 2.0  18     nz    br       -0.2727      0.2727             
- 2.0  18     nz    i        -0.2889      0.2889             
- 2.0  18     nz    si       -0.5738      0.5738             
- 1.3   4     o     o         0.0         0.0                
- 2.0  18     o     oh       -0.0921      0.0921             
- 2.0  18     o     oz        0.0000      0.0000             
- 2.0  18     o     op        0.1962     -0.1962             
- 2.0  18     o     s        -0.1143      0.1143             
- 2.0  18     o     sh       -0.1565      0.1565             
- 2.0  18     o     sp       -0.0766      0.0766             
- 2.0  18     o     s'       -0.0766      0.0766             
- 1.0   1     o     p        -0.3500      0.3500             
- 2.0  18     o     h        -0.2432      0.2432             
- 2.0  18     o     f         0.1077     -0.1077             
- 2.0  18     o     cl       -0.0367      0.0367             
- 2.0  18     o     br       -0.0818      0.0818             
- 2.0  18     o     i        -0.0924      0.0924             
- 1.0   1     o     si       -0.1500      0.1500             
- 2.0  18     oh    oh        0.0000      0.0000             
- 2.0  18     oh    oz        0.0921     -0.0921             
- 2.0  18     oh    op        0.2853     -0.2853             
- 2.0  18     oh    s        -0.0063      0.0063             
- 2.0  18     oh    sh       -0.0485      0.0485             
- 2.0  18     oh    sp        0.0313     -0.0313             
- 2.0  18     oh    s'        0.0313     -0.0313             
- 1.0   1     oh    p        -0.1500      0.1500             
- 2.0  18     oh    h        -0.1190      0.1190             
- 2.0  18     oh    f         0.1983     -0.1983             
- 2.0  18     oh    cl        0.0686     -0.0686             
- 2.0  18     oh    br        0.0295     -0.0295             
- 2.0  18     oh    i         0.0216     -0.0216             
- 2.0  18     oh    si       -0.2188      0.2188             
- 2.0  18     oz    oz        0.0000      0.0000             
- 2.0  18     oz    op        0.1962     -0.1962             
- 2.0  18     oz    s        -0.1143      0.1143             
- 2.0  18     oz    sh       -0.1565      0.1565             
- 2.0  18     oz    sp       -0.0766      0.0766             
- 2.0  18     oz    s'       -0.0766      0.0766             
- 2.0  18     oz    p        -0.2548      0.2548             
- 2.0  18     oz    h        -0.2432      0.2432             
- 2.0  18     oz    f         0.1077     -0.1077             
- 2.0  18     oz    cl       -0.0367      0.0367             
- 2.0  18     oz    br       -0.0818      0.0818             
- 2.0  18     oz    i        -0.0924      0.0924             
- 2.0  18     oz    si       -0.3425      0.3425             
- 2.0  18     op    op        0.0000      0.0000             
- 2.0  18     op    s        -0.3386      0.3386             
- 2.0  18     op    sh       -0.3791      0.3791             
- 2.0  18     op    sp       -0.3024      0.3024             
- 2.0  18     op    s'       -0.3024      0.3024             
- 2.0  18     op    p        -0.4933      0.4933             
- 2.0  18     op    h        -0.4943      0.4943             
- 2.0  18     op    f        -0.0888      0.0888             
- 2.0  18     op    cl       -0.2585      0.2585             
- 2.0  18     op    br       -0.3140      0.3140             
- 2.0  18     op    i        -0.3297      0.3297             
- 2.0  18     op    si       -0.5883      0.5883             
- 2.0  18     o'    o'        0.0000      0.0000             
- 2.0  18     o'    s        -0.3386      0.3386             
- 2.0  18     o'    sh       -0.3791      0.3791             
- 2.0  18     o'    sp       -0.3024      0.3024             
- 2.0  18     o'    s'       -0.3024      0.3024             
- 1.0   1     o'    p        -0.8500      0.3500             
- 2.0  18     o'    h        -0.4943      0.4943
- 2.0  18     o'    f        -0.0888      0.0888
- 2.0  18     o'    cl       -0.2585      0.2585
- 2.0  18     o'    br       -0.3140      0.3140
- 2.0  18     o'    i        -0.3297      0.3297
- 2.0  18     o'    si       -0.5883      0.5883             
- 1.0   1     s     s         0.0000      0.0000             
- 2.0  18     s     sh       -0.0509      0.0509             
- 2.0  18     s     sp        0.0455     -0.0455             
- 2.0  18     s     s'        0.0455     -0.0455             
- 2.0  18     s     p        -0.1600      0.1600             
- 2.0  18     s     h        -0.1392      0.1392             
- 2.0  18     s     f         0.2380     -0.2380             
- 2.0  18     s     cl        0.0898     -0.0898             
- 2.0  18     s     br        0.0437     -0.0437             
- 2.0  18     s     i         0.0345     -0.0345             
- 2.0  18     s     si       -0.2634      0.2634             
- 2.0  18     sh    sh        0.0000      0.0000             
- 2.0  18     sh    sp        0.0964     -0.0964             
- 2.0  18     sh    s'        0.0964     -0.0964             
- 2.0  18     sh    p        -0.1032      0.1032             
- 2.0  18     sh    h        -0.0787      0.0787             
- 2.0  18     sh    f         0.2794     -0.2794             
- 2.0  18     sh    cl        0.1392     -0.1392             
- 2.0  18     sh    br        0.0966     -0.0966             
- 2.0  18     sh    i         0.0889     -0.0889             
- 2.0  18     sh    si       -0.2032      0.2032             
- 2.0  18     sp    sp        0.0000      0.0000             
- 2.0  18     sp    s'        0.0000      0.0000             
- 2.0  18     sp    p        -0.2106      0.2106             
- 2.0  18     sp    h        -0.1932      0.1932             
- 2.0  18     sp    f         0.2011     -0.2011             
- 2.0  18     sp    cl        0.0457     -0.0457             
- 2.0  18     sp    br       -0.0034      0.0034             
- 2.0  18     sp    i        -0.0140      0.0140             
- 2.0  18     sp    si       -0.3172      0.3172             
- 2.0  18     s'    s'        0.0000      0.0000             
- 2.0  18     s'    p        -0.2106      0.2106             
- 2.0  18     s'    h        -0.1932      0.1932             
- 2.0  18     s'    f         0.2011     -0.2011             
- 2.0  18     s'    cl        0.0457     -0.0457             
- 2.0  18     s'    br       -0.0034      0.0034             
- 2.0  18     s'    i        -0.0140      0.0140             
- 2.0  18     s'    si       -0.3172      0.3172             
- 2.0  18     p     p         0.0000      0.0000             
- 2.0  18     p     h         0.0356     -0.0356             
- 2.0  18     p     f         0.3869     -0.3869             
- 2.0  18     p     cl        0.2544     -0.2544             
- 2.0  18     p     br        0.2156     -0.2156             
- 2.0  18     p     i         0.2110     -0.2110             
- 2.0  18     p     si       -0.1069      0.1069             
- 1.3   4     h     h         0.0         0.0                
- 2.0  18     h     f         0.3823     -0.3823             
- 2.0  18     h     cl        0.2404     -0.2404             
- 2.0  18     h     br        0.1978     -0.1978             
- 2.0  18     h     i         0.1923     -0.1923             
- 1.0   1     h     si        0.0200     -0.0200             
- 1.3   4     f     f         0.0         0.0                
- 2.0  18     f     cl       -0.1589      0.1589             
- 2.0  18     f     br       -0.2099      0.2099             
- 2.0  18     f     i        -0.2234      0.2234             
- 2.0  18     f     si       -0.4789      0.4789             
- 1.3   4     cl    cl        0.0         0.0                
- 2.0  18     cl    br       -0.0507      0.0507             
- 2.0  18     cl    i        -0.0623      0.0623             
- 2.0  18     cl    si       -0.3598      0.3598             
- 1.3   4     br    br        0.0         0.0                
- 2.0  18     br    i        -0.0110      0.0110             
- 2.0  18     br    si       -0.3272      0.3272             
- 1.3   4     i     i         0.0         0.0                
- 2.0  18     i     si       -0.3263      0.3263             
- 2.0  18     si    si        0.0000      0.0000             
- 3.2  34     oy    py       -1.0000      1.0000             
- 3.2  34     oy    vy       -1.0000      1.0000             
- 3.2  35     oy    ti4c     -1.0000      1.0000             
- 3.2  35     oy    ca2c     -1.0000      1.0000             
- 3.2  36     oy    cly-     -1.0000      1.0000             
- 3.2  36     oy    so4y     -1.0000      1.0000             
- 3.2  36     oy    nh4+     -1.0000      1.0000             
- 3.2  35     oy    sr2c     -1.0000      1.0000             
- 3.2  34     oy    ayt      -1.0000      1.0000             
- 3.2  24     oy    sy       -1.0000      1.0000             
- 3.1  23     oz    sz       -0.6000      0.6000             
- 3.2  24     oy    ay       -1.0000      1.0000             
- 3.1  23     oz    az       -0.6000      0.6000             
- 3.1  23     oz    pz       -0.6000      0.6000             
- 3.1  23     oz    ga       -0.6000      0.6000             
- 3.1  23     oz    ge       -0.6000      0.6000             
- 3.1  23     oz    tioc     -0.6000      0.6000             
- 3.1  23     oz    titd     -0.6000      0.6000             
- 3.1  23     oz    li+      -0.6000      0.6000             
- 3.2  24     oy    nac+     -1.0000      1.0000             
- 3.1  23     oz    na+      -0.6000      0.6000             
- 3.1  23     oz    k+       -0.6000      0.6000             
- 3.1  23     oz    rb+      -0.6000      0.6000             
- 3.1  23     oz    cs+      -0.6000      0.6000             
- 3.2  24     oy    mg2c     -1.0000      1.0000             
- 3.3  25     oy    mn4c     -1.0000      1.0000             
- 3.3  25     oy    mn3c     -1.0000      1.0000             
- 3.3  25     oy    co2c     -1.0000      1.0000             
- 3.3  25     oy    ni2c     -1.0000      1.0000             
- 3.3  25     oy    lic+     -1.0000      1.0000             
- 3.1  23     oz    mg2+     -0.6000      0.6000             
- 3.1  23     oz    ca2+     -0.6000      0.6000             
- 3.1  23     oz    ba2+     -0.6000      0.6000             
- 3.1  23     oz    cu2+     -0.6000      0.6000             
- 3.2  24     oy    fe2c     -1.0000      1.0000             
- 3.1  26     oz    f-       -0.6000      0.6000             
- 3.1  23     oz    cl-      -0.6000      0.6000             
- 3.1  23     oz    br-      -0.6000      0.6000             
- 3.1  23     oz    i-       -0.6000      0.6000             
- 3.1  23     oz    so4      -0.6000      0.6000             
- 3.2  24     oy    hocl     -1.0000      1.0000             
- 3.2  27     oy    pd2+     -1.0000      1.0000             
-
-#reference 1
-CVFF forcefield file in new format, converted from original format
-file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6
-September 1990
-@Author Biosym Technologies, Inc.
-@Date 13-December-90
-
-#reference 2
-Lone pair lp had incorrect mass of 0.001097.
-Bond increment for n2 cp had the wrong sign.
-@Author Jon Hurley
-@Date 13-December-90
-
-#reference 3
-Adding bond increments for ct, nt bonded to reasonable atoms.
-Adding bond increments for c5-o in furan
-Adding bond increments for c5-s in thiofuran
-In all cases using MOPAC charges as a guide, coupled with preexisting
-bond increments in CVFF which leave little flexibility.
-@Author Paul Saxe
-@Date 13-December-90
-
-#reference 4
-Parameters derived from diatomic bond length and stretching data from
-Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van
-Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and
-Physics, 54th Edition, 1973-1974.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 5
-Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym.
-The angle parameter force constants are only approximate. Note that
-CVFF has zero torsion parameters defined for these interactions, since
-they are linear. The zero forces the torsion to be skipped, which is
-needed since linear torsions are not well defined.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 6
-Parameters for thiophene type sulfur derived by Kit Lau, Biosym.
-These parameters replace those in reference 3, which used c5 and s as
-the atoms types.
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 7
-Parameters for thioketone type sulfur derived by Kit Lau, Biosym,
-partly derived from parameters given in S. Dasgupta and W. A. Goddard
-III, J. Chem. Phys. 90, 7207 (1989).
-@Author Kit Lau
-@Date 28-February-91
-
-#reference 8
-Changing parameters so that O in aromatic rings, e.g. furan, is "op"
-rather than "o". The parameters are not yet complete in this version
-and must be worked on in the future.
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 9
-Argon nonbond parameters from 
-D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant
-temperature and constant pressure ensembles in molecular dynamics
-simulations of atomic liquids", Molecular Physics, 51, 1243 (1984).
-@Author Paul Saxe
-@Date 28-February-91
-
-#reference 10
-Adding two bond increments: c5-n in analogy to cp-n, and c'-op the
-same as c'-o so that the charges can be assigned as the were in the
-past before some "o"'s became "op"'s. These increments are approximate.
-@Author Paul Saxe
-@Date 12-March-91
-
-#reference 11
-Adding zero increments for c' - c5 or cs bonds.
-@Author Paul Saxe
-@Date 19-March-91
-
-#reference 12
-Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to
-zero because it is linear.
-@Author Paul Saxe
-@Date 17-July-91
-
-#reference 13
-Changing the form of the out-of-plane automatic parameters to reflect
-the documentation.
-@Author Jon Hurley
-@Date 15-Oct-91
-
-#reference 14
-Adding in three new atom types: pz, oz and sz for catalysis to server
-as stubs for user modification. Currently there are simply parameters
-for silicate, copied directly from previous si and o parameters.
-@Author Paul Saxe
-@Date 07-Nov-91
-
-#reference 15
-Adding a  torsion parametr, cp cp o c = 1.8  so that the rotation barrier
-around bond cp-o in anisole  matches the experimental value ~3.0kcal/mole
-and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0
-@Author Shenghua Shi
-@Date 28-Feb-92
-
-#reference 16
-Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91)
-@Author Shenghua Shi
-@Date 3-March-92
-
-#reference 17
-Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, 
-to fit the ab initio results (from polymer).
-@Author Shenghua Shi
-@Date   16-March-92
-
-#reference 18
-Automatic parameter assignment included                                  
-@Author Shenghua Shi
-@Date   18-August-92
-
-#reference 19
-For conjugated systems                                                   
-@Author Shenghua Shi
-@Date   18-August-92
-
-#reference 20
-Atom type for Calcium ion - Ca++ has been changed to ca+                                                  
-@Author Shenghua Shi
-@Date   31-August-92
-
-#reference 21
-Atom type c" has been changed to c*                                                  
-@Author Shenghua Shi
-@Date   19-October-92
-
-#reference 22
-Atom type no for nitros has been added                                                    
-@Author Tom Thacher 
-@Date   19-October-93
-
-#reference 23
-The following atom types have been added
-sz,oz,az,pz,ga,ge,tioc,titd,li+,na+,k+,rb+,cs+,
-mg2+,ca2+,ba2+,cu2+,cl-,br-,i-,and so4
-@Author Behnam Vessal
-@Date   26-August-94
-
-#reference 24
-The following atom types have been added
-sy,oy,ay,nac+,mg2c,fe2c, and hocl
-@Author Behnam Vessal
-@Date   14-November-94
-
-#reference 25
-The following atom types have been added
-mn4c,mn3c,co2c,ni2c, and lic+
-@Author Behnam Vessal
-@Date   14-November-94
-
-#reference 26
-The following atom types have been added
-f-
-@Author Behnam Vessal
-@Date   3-March-95
-
-#reference 27
-The following atom types have been added
-pd2+
-@Author Behnam Vessal
-@Date   7-March-95
-
-#reference 33
-The following atom types have been added
-beoh
-@Author Behnam Vessal
-@Date  24-March-95
-
-#reference 34
-The following atom types have been added
-py,vy,ayt
-@Author Behnam Vessal
-@Date  9-May-95
-
-#reference 35
-The following atom types have been added
-ti4c,ca2c,sr2c
-@Author Behnam Vessal
-@Date 12-May-95
-
-#reference 36
-The following atom types have been added
-so4y,nh4+,cly-
-@Author Behnam Vessal
-@Date 18-May-95
-
-#end
diff --git a/tools/msi2lmp/biosym_frc_files/pcff.frc b/tools/msi2lmp/biosym_frc_files/pcff.frc
deleted file mode 100644
index 6ef294eb18..0000000000
--- a/tools/msi2lmp/biosym_frc_files/pcff.frc
+++ /dev/null
@@ -1,5581 +0,0 @@
-!BIOSYM forcefield 1
-
-#version	pcff.frc	1.0	1-July-91
-#version	pcff.frc	2.0	1-March-92
-#version	pcff.frc	2.1	1-October-93
-#version	pcff.frc	2.2	1-November-94
-#version	pcff.frc	3.0	1-March-95
-#version	pcff.frc	3.1	1-April-96
-
-#define cff91
-
-
-!Ver Ref		Function	     Label
-!--- ---    ------------------------------   ------
- 1.0  1     atom_types                       cff91
- 1.0  1     equivalence                      cff91
- 2.0  1     auto_equivalence                 cff91_auto
- 2.0  1     bond_increments                  cff91_auto
- 2.0  1     quadratic_bond                   cff91_auto
- 1.0  1     quartic_bond                     cff91
- 2.0  1     quadratic_angle                  cff91_auto
- 1.0  1     quartic_angle                    cff91
- 2.0  1     torsion_1                        cff91_auto
- 1.0  1     torsion_3                        cff91
- 2.0  2     wilson_out_of_plane              cff91  cff91_auto
- 2.0  1     nonbond(9-6)                     cff91
- 1.0  1     bond-bond                        cff91
- 1.0  1     bond-bond_1_3                    cff91
- 1.0  1     bond-angle                       cff91
- 1.0  1     angle-angle                      cff91
- 1.0  1     end_bond-torsion_3               cff91
- 1.0  1     middle_bond-torsion_3            cff91
- 1.0  1     angle-torsion_3                  cff91
- 1.0  1     angle-angle-torsion_1            cff91
- 1.0  1     torsion-torsion_1                cff91
-
-
-#atom_types           cff91
-
-> Atom type definitions for any variant of cff91
-> Masses from CRC 1973/74 pages B-250.
-
-!Ver Ref  Type     Mass      Element   connection   Comment
-!--- ---  -----  ----------  -------   ----------   ---------------------------
- 2.1 11   Ag     107.86800     Ag          0        Silver metal
- 2.1 11   Al      26.98200     Al          0        Aluminium metal
- 2.1 11   Au     196.96700     Au          0        Gold metal
- 1.0  1   Br      79.90900     Br          1        bromine ion
- 1.0  1   Cl      35.45300     Cl          1        chlorine ion
- 2.1 11   Cr      51.99600     Cr          0        Chromium metal
- 2.1 11   Cu      63.54600     Cu          0        Copper metal
- 2.1 11   Fe      55.84700     Fe          0        Iron metal
- 2.1 11   K       39.10200      K          0        Potassium metal
- 2.1 11   Li       6.94000     Li          0        Lithium metal
- 2.1 11   Mo      95.94000     Mo          0        Molybdenum metal
- 2.1 11   Na      22.99000     Na          0        Sodium metal
- 2.1 11   Ni      58.71000     Ni          0        Nickel metal
- 2.1 11   Pb     207.20000     Pb          0        Lead metal
- 2.1 11   Pd     106.40000     Pd          0        Palladium metal
- 2.1 11   Pt     195.09000     Pt          0        Platinum metal
- 2.1 11   Sn     118.69000     Sn          0        Tin metal
- 2.1 11   W      183.85000      W          0        Tungsten metal
- 2.1  8   ar      39.94400     Ar          0        Argon
- 3.0 10   az      26.98200     Al          4        aluminium atom in zeolites
- 1.0  1   br      79.90900     Br          1        bromine atom
- 1.0  1   c       12.01115      C          4        generic SP3 carbon
- 1.0  1   c+      12.01115      C          3        C in guanidinium group
- 1.0  1   c-      12.01115      C          3        C in charged carboxylate
- 1.0  1   c1      12.01115      C          4        sp3 carbon with 1 H 3 heavies
- 1.0  1   c2      12.01115      C          4        sp3 carbon with 2 H's, 2 Heavy's
- 1.0  1   c3      12.01115      C          4        sp3 carbon with 3 hHs 1 heavy
- 1.0  1   c3h     12.01115      C          4        sp3 carbon in 3-membered ring with hydrogens
- 1.0  1   c3m     12.01115      C          4        sp3 carbon in 3-membered ring
- 1.0  1   c4h     12.01115      C          4        sp3 carbon in 4-membered ring with hydrogens
- 1.0  1   c4m     12.01115      C          4        sp3 carbon in 4-membered ring
- 1.0  1   c5      12.01115      C          3        sp2 aromatic carbon in 5-membered ring
- 1.0  1   c=      12.01115      C          3        non aromatic end doubly bonded carbon
- 1.0  1   c=1     12.01115      C          3        non aromatic, next to end doubly bonded carbon
- 1.0  1   c=2     12.01115      C          3        non aromatic doubly bonded carbon
- 2.1  8   c_0     12.01115      C          3        carbonyl carbon of aldehydes, ketones
- 2.1  8   c_1     12.01115      C          3        carbonyl carbon of acid, ester, amide 
- 2.1  8   c_2     12.01100      C          3        carbonyl carbon of carbamate, urea
- 1.0  1   c_a     12.01115      C          4        general amino acid alpha carbon (sp3)
- 1.0  1   ca+     40.08000     Ca          1        calcium ion  
- 1.0  1   cg      12.01115      C          4        sp3 alpha carbon in glycine
- 1.0  1   ci      12.01115      C          3        sp2 aromatic carbon in charged imidazole ring (His+)
- 1.0  1   cl      35.45300     Cl          1        chlorine atom
- 1.0  1   co      12.01115      C          4        sp3 carbon in acetals
- 1.0  1   coh     12.01115      C          4        sp3 carbon in acetals with hydrogen
- 1.0  1   cp      12.01115      C          3        sp2 aromatic carbon
- 1.0  1   cr      12.01115      C          3        C in neutral arginine
- 1.0  1   cs      12.01115      C          3        sp2 aromatic carbon in 5 membered ring next to S
- 1.0  1   ct      12.01115      C          2        sp carbon involved in a triple bond
- 2.0  5   cz      12.01100      C          3        carbonyl carbon of carbonate
- 1.0  1   dw       2.01400      D          1        deuterium in heivy water    
- 2.1  8   f       18.99840      F          1        fluorine  atom  
- 1.0  1   h        1.00797      H          1        generic hydrogen bound to C, Si,or H    
- 1.0  1   h*       1.00797      H          1        hydrogen bonded to nitrogen, Oxygen
- 1.0  1   h+       1.00797      H          1        charged hydrogen in cations
- 3.0 10   hb       1.00782      H          1        hydrogen atom in bridging hydroxyl group
- 1.0  1   hc       1.00797      H          1        hydrogen bonded to carbon  
- 2.1  8   he       4.00300     He          0        Helium                      
- 1.0  1   hi       1.00797      H          1        Hydrogen in charged imidazole ring
- 1.0  1   hn       1.00797      H          1        hydrogen bonded to nitrogen 
- 2.1  8   hn2      1.00800      H          1        amino hydrogen
- 1.0  1   ho       1.00797      H          1        hydrogen bonded to oxygen
- 2.1  8   ho2      1.00800      H          1        hydroxyl hydrogen 
- 3.0 10   hoa      1.00782      H          1        hydrogen atom in terminal hydroxyl group on aluminium
- 3.0 10   hos      1.00782      H          1        hydrogen atom in terminal hydroxyl group on silicon
- 1.0  1   hp       1.00797      H          1        hydrogen bonded to phosphorus 
- 1.0  1   hs       1.00797      H          1        hydrogen bonded to sulfur  
- 2.2  9   hsi      1.00800      H          1        silane hydrogen
- 1.0  1   hw       1.00797      H          1        hydrogen in water
- 1.0  1   i      126.90440      I          1        iodine atom
- 2.1  8   kr      83.80000     Kr          0        Krypton
- 1.0  1   n       14.00670      N          3        generic sp2 nitrogen (in amids))
- 1.0  1   n+      14.00670      N          4        sp3 nitrogen in protonated amines
- 1.0  1   n1      14.00670      N          3        sp2 nitrogen in charged arginine
- 1.0  1   n2      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 
- 1.0  1   n3m     14.00670      N          3        sp3 nitrogen in 3- membered ring
- 1.0  1   n3n     14.00670      N          3        sp2 nitrogen in 3- membered ring
- 1.0  1   n4      14.00670      N          4        sp3 nitrogen in protonated amines
- 1.0  1   n4m     14.00670      N          3        sp3 nitrogen in 4- membered ring
- 1.0  1   n4n     14.00670      N          3        sp2 nitrogen in 4- membered ring
- 1.0  1   n=      14.00670      N          2        non aromatic end doubly bonded nitrogen
- 1.0  1   n=1     14.00670      N          2        non aromatic, next to end doubly bonded carbon
- 1.0  1   n=2     14.00670      N          2        non aromatic doubly bonded nitrogen            
- 1.0  1   n_2     14.01000      N          3        nitrogen of urethane
- 1.0  1   na      14.00670      N          3        sp3 nitrogen in amines
- 1.0  1   nb      14.00670      N          3        sp2 nitrogen in aromatic amines
- 2.1  8   ne      20.18300     Ne          0        Neon 
- 1.0  1   nh      14.00670      N          3        sp2 nitrogen in 5 or 6 membered ring
- 1.0  1   nh+     14.00670      N          3        protonated nitrogen in 6 membered ring
- 1.0  1   nho     14.00670      N          3        sp2 nitrogen in 6 membered ring next to a carbonyl 
- 1.0  1   ni      14.00670      N          3        nitrogen in charged imidazole ring
- 1.0  1   nn      14.00670      N          3        sp2 nitrogen in aromatic amines
- 1.0  1   np      14.00670      N          2        sp2 nitrogen in 5- or 6- membered ring
- 1.0  1   npc     14.00670      N          3        sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
- 1.0  1   nr      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
- 1.0  1   nt      14.00670      N          1        sp nitrogen involved in a triple bond
- 1.0  1   nz      14.00670      N          1        sp3 nitrogen bonded to two atoms
- 1.0  1   o       15.99940      O          2        generic SP3 oxygen
- 1.0  1   o*      15.99940      O          2        oxygen in water
- 1.0  1   o-      15.99940      O          1        partial double oxygen  
- 1.0  1   o3e     15.99940      O          2        sp3 oxygen  in three membered ring
- 1.0  1   o4e     15.99940      O          2        sp3 oxygen  in  four  membered ring
- 2.1  8   o=      15.99940      O          1        oxygen double bonded to O, C, S, N, P
- 2.1  8   o_1     15.99940      O          1        oxygen in carbonyl group
- 2.1  8   o_2     15.99940      O          2        ester oxygen
- 3.0 10   oah     15.99491      O          2        oxygen atom in terminal hydroxyl group on aluminium
- 3.0 10   oas     15.99491      O          2        oxygen atom between aluminium and silicon
- 3.0 10   ob      15.99491      O          3        oxygen atom in bridging hydroxyl group
- 1.0  1   oc      15.99940      O          2        sp3 oxygen  in ether or acetals
- 1.0  1   oe      15.99940      O          2        sp3 oxygen  in ester
- 1.0  1   oh      15.99940      O          2        oxygen bonded to hydrogen
- 2.0  5   oo      15.99940      O          1        oxygen in carbonyl group, carbonate only
- 1.0  1   op      15.99940      O          2        sp2 aromatic in 5 membered ring 
- 3.0 10   osh     15.99491      O          2        oxygen atom in terminal hydroxyl group on silicon
- 1.0  1   osi     16.00000      O          2        siloxane oxygen
- 3.0 10   oss     15.99491      O          2        oxygen atom betweem two silicons
- 2.0  5   oz      15.99940      O          2        ester oxygen in carbonate
- 1.0  1   p       30.97380      P          4        general phosphorous atom
- 1.0  1   p=      30.97380      P          5        phosphazene phosphorous atom
- 1.0  1   s       32.06400      S          2        sp3 sulfur
- 1.0  1   s'      32.06400      S          1        S in thioketone group
- 1.0  1   s-      32.06400      S          1        partial double sulfur 
- 1.0  1   s1      32.06400      S          2        sp3 sulfur involved in (S-S) group of disulfides
- 1.0  1   s3e     32.06400      S          2        sulfur  in three membered ring
- 1.0  1   s4e     32.06400      S          2        sulfur  in four membered ring
- 1.0  1   sc      32.06400      S          2        sp3 sulfur in methionines (C-S-C) group
- 1.0  1   sf      32.06400      S          1        S in sulfonate group
- 1.0  1   sh      32.06400      S          2        sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) 
- 1.0  1   si      28.08600     Si          4        silicon atom
- 1.0  1   sio     28.08600     Si          4        siloxane silicon
- 1.0  1   sp      32.06400      S          2        sulfur in an aromatic ring (e.g. thiophene)
- 3.0 10   sz      28.08600     Si          4        silicon atom in zeolites
- 2.1  8   xe     131.30000     Xe          0        Xenon   
-
-
-#equivalence          cff91
-
-!                      Equivalences
-!       ------------------------------------------
-!Ver Ref  Type   NonB   Bond   Angle  Torsion  OOP
-!--- ---  -----  -----  -----  -----  -------  -----
- 2.1 11   Ag     Ag     Ag     Ag     Ag       Ag   
- 2.1 11   Al     Al     Al     Al     Al       Al   
- 2.1 11   Au     Au     Au     Au     Au       Au   
- 1.0  1   Br     Br     Br     Br     Br       Br   
- 1.0  1   Cl     Cl     Cl     Cl     Cl       Cl   
- 2.1 11   Cr     Cr     Cr     Cr     Cr       Cr   
- 2.1 11   Cu     Cu     Cu     Cu     Cu       Cu   
- 2.1 11   Fe     Fe     Fe     Fe     Fe       Fe   
- 2.1 11   K      K      K      K      K        K    
- 2.1 11   Li     Li     Li     Li     Li       Li   
- 2.1 11   Mo     Mo     Mo     Mo     Mo       Mo   
- 2.1 11   Na     Na     Na     Na     Na       Na   
- 1.0  1   Na     Na     Na     Na     Na       Na   
- 2.1 11   Ni     Ni     Ni     Ni     Ni       Ni   
- 2.1 11   Pb     Pb     Pb     Pb     Pb       Pb   
- 2.1 11   Pd     Pd     Pd     Pd     Pd       Pd   
- 2.1 11   Pt     Pt     Pt     Pt     Pt       Pt   
- 2.1 11   Sn     Sn     Sn     Sn     Sn       Sn   
- 2.1 11   W      W      W      W      W        W    
- 2.1  8   ar     ar     ar     ar     ar       ar   
- 3.0 10   az     az     az     az     az       az   
- 1.0  1   br     br     br     br     br       br   
- 1.0  1   c      c      c      c      c        c    
- 1.0  1   c+     c+     c+     c+     c+       c+   
- 1.0  1   c-     c-     c-     c-     c-       c-   
- 1.0  1   c1     c      c      c      c        c    
- 1.0  1   c2     c      c      c      c        c    
- 1.0  1   c3     c      c      c      c        c    
- 1.0  1   c3h    c      c      c      c        c    
- 1.0  1   c3m    c      c      c      c        c    
- 1.0  1   c4h    c      c      c      c        c    
- 1.0  1   c4m    c      c      c      c        c    
- 1.0  1   c5     cp     cp     cp     cp       cp   
- 1.0  1   c=     c=     c=     c=     c=       c=   
- 1.0  1   c=1    c=     c=1    c=     c=1      c=   
- 1.0  1   c=2    c=     c=2    c=     c=2      c=   
- 1.0  1   c_0    c_0    c_0    c_0    c_0      c_0  
- 1.0  1   c_1    c_1    c_1    c_1    c_1      c_1  
- 1.0  1   c_2    c_2    c_2    c_2    c_2      c_2  
- 1.0  1   c_a    c      c      c      c        c    
- 1.0  1   ca+    ca+    ca+    ca+    ca+      ca+  
- 1.0  1   cg     c      c      c      c        c    
- 1.0  1   ci     cp     cp     cp     cp       cp   
- 1.0  1   cl     cl     cl     cl     cl       cl   
- 1.0  1   co     c      c      c      c        c    
- 1.0  1   coh    c      c      c      c        c    
- 1.0  1   cp     cp     cp     cp     cp       cp   
- 1.0  1   cr     cr     cr     cr     cr       cr   
- 1.0  1   cs     cp     cp     cp     cp       cp   
- 1.0  1   ct     ct     ct     ct     ct       ct   
- 2.0  5   cz     cz     cz     cz     cz       cz   
- 1.0  1   dw     h*     h*     h*     h*       h*   
- 1.0  1   f      f      f      f      f        f    
- 1.0  1   h      h      h      h      h        h    
- 1.0  1   h*     h*     h*     h*     h*       h*   
- 1.0  1   h+     h+     h+     h+     h+       h+   
- 3.0 10   hb     hb     hb     hb     hb       hb   
- 1.0  1   hc     h      h      h      h        h    
- 2.1  8   he     he     he     he     he       he   
- 1.0  1   hi     h*     hi     h*     h*       h*   
- 1.0  1   hn     h*     h*     h*     h*       h*   
- 1.0  1   hn2    hn2    hn2    hn2    hn2      hn2  
- 1.0  1   ho     h*     h*     h*     h*       h*   
- 1.0  1   ho2    ho2    ho2    ho2    ho2      ho2  
- 3.0 10   hoa    hoa    hoa    hoa    hoa      hoa  
- 3.0 10   hos    hos    hos    hos    hos      hos  
- 1.0  1   hp     h      h      h      h        h    
- 1.0  1   hs     h      h      h      h        h    
- 2.0  1   hsi    hsi    h      h      h        h    
- 1.0  1   hw     h*     h*     h*     h*       h*   
- 1.0  1   i      i      i      i      i        i    
- 2.1  8   kr     kr     kr     kr     kr       kr   
- 1.0  1   n      n      n      n      n        n    
- 1.0  1   n+     n+     n+     n+     n+       n+   
- 1.0  1   n1     nr     nr     nr     nr       nr   
- 1.0  1   n2     nr     nr     nr     nr       nr   
- 1.0  1   n3m    na     na     na     na       na   
- 1.0  1   n3n    n      n      n      n        n    
- 1.0  1   n4     n+     n+     n+     n+       n+   
- 1.0  1   n4m    na     na     na     na       na   
- 1.0  1   n4n    n      n      n      n        n    
- 1.0  1   n=     n=     n=     n=     n=       n=   
- 1.0  1   n=1    n=     n=1    n=     n=1      n=   
- 1.0  1   n=2    n=     n=2    n=     n=2      n=   
- 1.0  1   n_2    n_2    n_2    n_2    n_2      n_2  
- 1.0  1   na     na     na     na     na       na   
- 1.0  1   nb     nn     nn     nn     nn       nn   
- 2.1  8   ne     ne     ne     ne     ne       ne   
- 1.0  1   nh     nh     nh     nh     nh       nh   
- 1.0  1   nh+    nh     nh+    nh     nh       nh   
- 1.0  1   nho    nh     nh     nh     nh       nh   
- 1.0  1   ni     nh     nh     nh     nh       nh   
- 1.0  1   nn     nn     nn     nn     nn       nn   
- 1.0  1   np     np     np     np     np       np   
- 1.0  1   npc    nh     nh     nh     nh       nh   
- 1.0  1   nr     nr     nr     nr     nr       nr   
- 1.0  1   nt     nt     nt     nt     nt       nt   
- 1.0  1   nz     nz     nz     nz     nz       nz   
- 1.0  1   o      o      o      o      o        o    
- 1.0  1   o*     o*     o*     o*     o*       o*   
- 1.0  1   o-     o-     o-     o-     o-       o-   
- 1.0  1   o3e    o      o      o      o        o    
- 1.0  1   o4e    o      o      o      o        o    
- 1.0  1   o=     o=     o=     o-     o-       o-   
- 1.0  1   o_1    o_1    o_1    o_1    o_1      o_1  
- 1.0  1   o_2    o_2    o_2    o_2    o_2      o_2  
- 3.0 10   oah    oah    oah    oah    oah      oah  
- 3.0 10   oas    oas    oas    oas    oas      oas  
- 3.0 10   ob     ob     ob     ob     ob       ob   
- 1.0  1   oc     o      o      o      o        o    
- 1.0  1   oe     o      o      o      o        o    
- 1.0  1   oh     o      o      o      o        o    
- 2.0  5   oo     oo     oo     oo     oo       oo   
- 1.0  1   op     op     op     op     op       op   
- 3.0 10   osh    osh    osh    osh    osh      osh  
- 1.0  1   osi    osi    osi    osi    osi      osi  
- 3.0 10   oss    oss    oss    oss    oss      oss  
- 2.0  5   oz     oz     oz     oz     oz       oz   
- 1.0  1   p      p      p      p      p        p    
- 1.0  1   p=     p=     p=     p=     p=       p=   
- 1.0  1   s      s      s      s      s        s    
- 1.0  1   s'     s'     s'     s'     s'       s'   
- 1.0  1   s-     sp     sp     sp     sp       sp   
- 1.0  1   s1     s      s      s      s        s    
- 1.0  1   s3e    s      s      s      s        s    
- 1.0  1   s4e    s      s      s      s        s    
- 1.0  1   sc     s      s      s      s        s    
- 1.0  1   sf     s'     s'     s'     s'       s'   
- 1.0  1   sh     s      s      s      s        s    
- 1.0  1   si     si     si     si     si       si   
- 1.0  1   sio    sio    sio    sio    sio      sio  
- 1.0  1   sp     sp     sp     sp     sp       sp   
- 3.0 10   sz     sz     sz     sz     sz       sz   
- 2.1  8   xe     xe     xe     xe     xe       xe   
-
-
-#auto_equivalence     cff91_auto
-
-!                      Equivalences
-!       ------------------------------------------
-!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
-!                       Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
-!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
- 2.0  1     Br    Br   Br     Br_   Br_        Br_       Br_       Br_          Br_      Br_  
- 2.0  1     Cl    Cl   Cl     Cl_   Cl_        Cl_       Cl_       Cl_          Cl_      Cl_  
- 2.0  1     Na    Na   Na     Na_   Na_        Na_       Na_       Na_          Na_      Na_  
- 2.1  8     ar    ar   ar     ar_   ar_        ar_       ar_       ar_          ar_      ar_  
- 2.0  1     br    br   br     br_   br_        br_       br_       br_          br_      br_  
- 2.0  1     c     c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     c+    c+   c+     cr_   c_         c'_       c_        c+_          c_       c'_  
- 2.0  1     c-    c-   c-     c'_   c_         c'_       c_        c'_          c_       c'_  
- 2.0  1     c1    c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     c2    c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     c3    c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     c3h   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
- 2.0  1     c3m   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
- 2.0  1     c4h   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
- 2.0  1     c4m   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
- 2.0  1     c5    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
- 2.0  1     c=    c=   c=     c=_3  c_         c=_       c_        c=_3         c_       c=_  
- 2.0  1     c=1   c=   c=     c=_1  c_         c=_       c_        c=_1         c_       c=_  
- 2.0  1     c=2   c=   c=     c=_2  c_         c=_       c_        c=_2         c_       c=_  
- 2.0  1     c_0   c_0  c_0    c'_   c_         c'_       c_        c'_          c_       c'_  
- 2.0  1     c_1   c_1  c_1    c'_   c_         c'_       c_        c'_          c_       c'_  
- 2.0  1     c_2   c_2  c_2    c'_   c_         c'_       c_        c'_          c_       c'_  
- 2.0  1     c_a   c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     ca+   ca+  ca+    ca_   ca_        ca_       ca_       ca_          ca_      ca_  
- 2.0  1     cg    c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     ci    cp   ci     ci_   c_         cp_       c_        cp_          c_       cp_  
- 2.0  1     cl    cl   cl     cl_   cl_        cl_       c_        cl_          cl_      cl_  
- 2.0  1     co    c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     coh   c    c      c_    c_         c_        c_        c_           c_       c_   
- 2.0  1     cp    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
- 2.0  1     cr    cr   cr     cr_   c_         c'_       c_        c=_3         c_       c'_  
- 2.0  1     cs    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
- 2.0  1     ct    ct   ct     ct_   c_         ct_       c_        ct_          c_       ct_  
- 2.0  5     cz    cz   cz     c'_   c_         c'_       c_        c'_          c_       c'_  
- 2.0  1     dw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     f     f    f      f_    f_         f_        f_        f_           f_       f_   
- 2.0  1     h     h    h      h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     h*    h*   h*     h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     h+    h+   h+     h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     hc    h    h      h_    h_         h_        h_        h_           h_       h_   
- 2.1  8     he    he   he     he_   he_        he_       he_       he_          he_      he_  
- 2.0  1     hi    h*   hi     h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     hn    h*   h*     h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     hn2   hn2  hn2    h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     ho    h*   h*     h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     ho2   ho2  ho2    h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     hp    h    h      h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     hs    h    h      h_    h_         h_        h_        h_           h_       h_   
- 2.2  9     hsi   hsi  hsi    h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     hw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
- 2.0  1     i     i    i      i_    i_         i_        i_        i_           i_       i_   
- 2.1  8     kr    kr   kr     kr_   kr_        kr_       kr_       kr_          kr_      kr_  
- 2.0  1     n     n    n      n_    n_         n_        n_        n_           n_       n_   
- 2.0  1     n+    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
- 2.0  1     n1    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
- 2.0  1     n2    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
- 2.0  1     n3m   na   na     n3m_  n3m_       n3m_      n_        na_          n_       na_  
- 2.0  1     n3n   n    n      n3m_  n3m_       n3m_      n_        n3n_         n_       n_   
- 2.0  1     n4    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
- 2.0  1     n4m   na   na     n4m_  n4m_       n4m_      n_        na_          n_       na_  
- 2.0  1     n4n   n    n      n4m_  n4m_       n4m_      n_        n_           n_       n_   
- 2.0  1     n=    n=   n=     n=_3  n_         n_        n_        n=_3         n_       n=_  
- 2.0  1     n=1   n=   n=     n=_1  n_         n_        n_        n=_1         n_       n=_  
- 2.0  1     n=2   n=   n=     n=_2  n_         n_        n_        n=_2         n_       n=_  
- 2.0  1     n_2   n_2  n_2    n_    n_         n_        n_        n=_2         n_       n=_  
- 2.0  1     na    na   na     na_   n_         na_       n_        na_          n_       na_  
- 2.0  1     nb    nn   nn     np_   n_         n_        n_        n_           n_       n_   
- 2.1  8     ne    ne   ne     ne_   ne_        ne_       ne_       ne_          ne_      ne_  
- 2.0  1     nh    nh   nh     np_   n_         np_       n_        np_          n_       np_  
- 2.0  1     nh+   nh   nh+    np_   n_         np_       n_        np_          n_       np_  
- 2.0  1     nho   nh   nh     np_   n_         np_       n_        np_          n_       np_  
- 2.0  1     ni    nh   nh     ni_   n_         np_       n_        np_          n_       np_  
- 2.0  1     nn    nn   nn     na_   n_         n_        n_        n_           n_       n_   
- 2.0  1     np    np   np     np_   n_         np_       n_        np_          n_       np_  
- 2.0  1     npc   nh   nh     np_   n_         np_       n_        np_          n_       np_  
- 2.0  1     nr    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
- 2.0  1     nt    nt   nt     nt_   n_         nt_       n_        nt_          n_       nt_  
- 2.0  1     nz    nz   nz     nz_   n_         nz_       n_        nz_          n_       nz_  
- 2.0  1     o     o    o      o_    o_         o_        o_        o_           o_       o_   
- 2.0  1     o*    o*   o*     o_    o_         o*_       o_        o_           o_       o_   
- 2.0  1     o-    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
- 2.0  1     o3e   o    o      o3e_  o3e_       o3e_      o_        o_           o_       o_   
- 2.0  1     o4e   o    o      o4e_  o4e_       o4e_      o_        o_           o_       o_   
- 2.0  1     o=    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
- 2.0  1     o_1   o_1  o_1    o'_   o'_        o'_       o_        o'_          o_       o'_  
- 2.0  1     o_2   o_2  o_2    o'_   o'_        o'_       o_        o'_          o_       o'_  
- 2.0  1     oc    o    o      o_    o_         o_        o_        o_           o_       o_   
- 2.0  1     oe    o    o      o_    o_         o_        o_        o_           o_       o_   
- 2.0  1     oh    o    o      o_    o_         o_        o_        o_           o_       o_   
- 2.0  5     oo    oo   oo     o'_   o'_        o'_       o_        o'_          o_       o'_  
- 2.0  1     op    op   op     op_   o_         op_       o_        o_           o_       op_  
- 2.0  1     osi   osi  osi    o_    o_         o_        o_        o_           o_       o_   
- 2.0  5     oz    oz   oz     o'_   o'_        o'_       o_        o'_          o_       o'_  
- 2.0  1     p     p    p      p_    p_         p_        p_        p_           p_       p_   
- 2.0  1     p=    p=   p=     p_    p_         p_        p_        p_           p_       p_   
- 2.0  1     s     s    s      s_    s_         s_        s_        s_           s_       s_   
- 2.0  1     s'    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
- 2.0  1     s-    s    s-     s-_   s'_        s'_       s_        s'_          s_       s'_  
- 2.0  1     s1    s    s      s_    s_         s_        s_        s_           s_       s_   
- 2.0  1     s3e   s    s      s3e_  s3e_       s3e_      s_        s_           s_       s_   
- 2.0  1     s4e   s    s      s4e_  s4e_       s4e_      s_        s_           s_       s_   
- 2.0  1     sc    s    s      s_    s_         s_        s_        s_           s_       s_   
- 2.0  1     sf    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
- 2.0  1     sh    s    s      s_    s_         s_        s_        s_           s_       s_   
- 2.0  1     si    si   si     si_   si_        si_       si_       si_          si_      si_  
- 2.0  1     sio   sio  sio    si_   si_        si_       si_       si_          si_      si_  
- 2.0  1     sp    sp   sp     sp_   s_         sp_       s_        sp_          s_       sp_  
- 2.1  8     xe    xe   xe     xe_   xe_        xe_       xe_       xe_          xe_      xe_  
-
-
-#bond_increments      cff91_auto
-
-!Ver Ref    I     J     DeltaIJ   DeltaJI
-!--- ---  ----- -----   -------   -------
- 2.1 11   Ag    Ag       0.0000   0.0000
- 2.1 11   Al    Al       0.0000   0.0000
- 2.1 11   Au    Au       0.0000   0.0000
- 2.1 11   Cr    Cr       0.0000   0.0000
- 2.1 11   Cu    Cu       0.0000   0.0000
- 2.1 11   Fe    Fe       0.0000   0.0000
- 2.1 11   K     K        0.0000   0.0000
- 2.1 11   Li    Li       0.0000   0.0000
- 2.1 11   Mo    Mo       0.0000   0.0000
- 2.1 11   Na    Na       0.0000   0.0000
- 2.1 11   Ni    Ni       0.0000   0.0000
- 2.1 11   Pb    Pb       0.0000   0.0000
- 2.1 11   Pd    Pd       0.0000   0.0000
- 2.1 11   Pt    Pt       0.0000   0.0000
- 2.1 11   Sn    Sn       0.0000   0.0000
- 2.1 11   W     W        0.0000   0.0000
- 3.0 10   az    oah      0.3013  -0.3013
- 3.0 10   az    oas      0.1694  -0.1694
- 3.0 10   az    ob       0.0284  -0.0284
- 2.0  2   br    br       0.0000   0.0000
- 2.1  8   br    c       -0.1600   0.1600
- 2.0  2   br    c-      -0.0281   0.0281
- 2.0  3   br    c=      -0.0800   0.0800
- 2.0  3   br    c=1     -0.0800   0.0800
- 2.0  3   br    c=2     -0.0800   0.0800
- 2.0  3   br    c_0     -0.0800   0.0800
- 2.0  3   br    c_1     -0.0800   0.0800
- 2.0  2   br    cl       0.0507  -0.0507
- 2.0  3   br    cp      -0.0800   0.0800
- 2.0  2   br    ct       0.0173  -0.0173
- 2.0  2   br    f        0.2099  -0.2099
- 2.0  2   br    h       -0.1978   0.1978
- 2.0  2   br    i       -0.0110   0.0110
- 2.0  2   br    n        0.1422  -0.1422
- 2.0  2   br    n+       0.2452   0.0048
- 2.0  2   br    n=       0.1422  -0.1422
- 2.0  2   br    n=1      0.1422  -0.1422
- 2.0  2   br    n=2      0.1422  -0.1422
- 2.0  2   br    na       0.0601  -0.0601
- 2.0  2   br    nh      -0.0438   0.0438
- 2.0  2   br    nn       0.1422  -0.1422
- 2.0  2   br    np       0.1422  -0.1422
- 2.0  2   br    o        0.0818  -0.0818
- 2.0  2   br    op       0.3140  -0.3140
- 2.0  2   br    p       -0.2156   0.2156
- 2.0  2   br    s       -0.0437   0.0437
- 2.0  2   br    s'       0.0034  -0.0034
- 2.0  2   br    si      -0.3273   0.3273
- 2.0  2   br    sp       0.0034  -0.0034
- 1.0  1   c     c        0.0000   0.0000
- 1.0  1   c     c-      -0.2300   0.2300
- 1.0  1   c     c=       0.0000   0.0000
- 1.0  1   c     c=1      0.0000   0.0000
- 1.0  1   c     c=2      0.0000   0.0000
- 1.0  1   c     c_0      0.0000   0.0000
- 1.0  1   c     c_1      0.0000   0.0000
- 2.1  8   c     cl       0.1840  -0.1840
- 1.0  1   c     cp       0.0000   0.0000
- 1.0  1   c     cr       0.0000   0.0000
- 1.0  1   c     ct       0.0400  -0.0400
- 2.1  8   c     f        0.2500  -0.2500
- 1.0  1   c     h       -0.0530   0.0530
- 2.0  2   c     i        0.1120  -0.1120
- 1.0  1   c     n        0.2108  -0.2108
- 1.0  1   c     n+       0.4071  -0.1571
- 1.0  1   c     n=       0.3000  -0.3000
- 1.0  1   c     n=1      0.3000  -0.3000
- 1.0  1   c     n=2      0.3000  -0.3000
- 2.1  7   c     n_2      0.2100  -0.2100
- 1.0  1   c     na       0.0827  -0.0827
- 1.0  2   c     nh       0.0610  -0.0610
- 1.0  2   c     nn       0.2108  -0.2108
- 1.0  3   c     np       0.1100  -0.1100
- 1.0  1   c     nr       0.4802  -0.4802
- 1.0  2   c     nt       0.3640  -0.3640
- 2.1  8   c     o        0.1330  -0.1330
- 2.1  6   c     o_2      0.2250  -0.2250
- 2.0  4   c     oz       0.0500  -0.0500
- 2.0  2   c     p        0.0110  -0.0110
- 3.1 12   c     p=      -0.0500   0.0500
- 1.0  1   c     s        0.0650  -0.0650
- 2.2  9   c     si      -0.1350   0.1350
- 2.0  2   c     si      -0.1767   0.1767
- 1.0  4   c     sio     -0.1000   0.1000
- 1.0  1   c+    nr       0.2653   0.0680
- 2.0  2   c-    c-       0.0000   0.0000
- 2.0  2   c-    c_0      0.1368  -0.1368
- 2.0  2   c-    c_1      0.1368  -0.1368
- 2.0  2   c-    cl       0.0747  -0.0747
- 2.0  2   c-    cp      -0.0424   0.0424
- 2.0  2   c-    ct       0.0432  -0.0432
- 2.0  2   c-    f        0.2241  -0.2241
- 1.0  1   c-    h       -0.0530   0.0530
- 2.0  2   c-    i        0.0185  -0.0185
- 2.0  2   c-    n        0.1607  -0.1607
- 2.0  2   c-    n+       0.2597  -0.0097
- 2.0  2   c-    n=       0.1607  -0.1607
- 2.0  2   c-    n=1      0.1607  -0.1607
- 2.0  2   c-    n=2      0.1607  -0.1607
- 2.0  2   c-    nh      -0.0176   0.0176
- 2.0  2   c-    nn       0.1607  -0.1607
- 2.0  2   c-    np       0.1607  -0.1607
- 2.0  2   c-    o        0.1012  -0.1012
- 1.0  1   c-    o-       0.0337  -0.5337
- 2.0  2   c-    o_1      0.3241  -0.3241
- 2.0  2   c-    op       0.3241  -0.3241
- 2.0  2   c-    p       -0.0857   0.0857
- 2.0  2   c-    s       -0.0087   0.0087
- 2.0  2   c-    s-      -0.1223  -0.3777
- 2.0  2   c-    si      -0.2775   0.2775
- 2.0  1   c=    c=       0.0000   0.0000
- 2.0  1   c=    c=1      0.0000   0.0000
- 2.0  1   c=    c=2      0.0000   0.0000
- 2.0  2   c=    c_0      0.0000   0.0000
- 2.0  2   c=    c_1      0.0000   0.0000
- 2.0  3   c=    cl       0.1020  -0.1020
- 2.0  2   c=    cp       0.0000   0.0000
- 2.0  2   c=    ct       0.0852  -0.0852
- 2.0  3   c=    f        0.1300  -0.1300
- 1.0  1   c=    h       -0.1268   0.1268
- 2.0  2   c=    i        0.0642  -0.0642
- 1.0  1   c=    n        0.0000   0.0000
- 2.0  2   c=    n+       0.2989  -0.0489
- 2.0  3   c=    n=       0.3000  -0.3000
- 2.0  3   c=    n=1      0.3000  -0.3000
- 2.0  3   c=    n=2      0.3000  -0.3000
- 3.1 12   c=    n_2      0.1000  -0.1000
- 1.0  1   c=    na       0.0000   0.0000
- 1.0  1   c=    nh       0.0000   0.0000
- 2.0  2   c=    nn       0.0000   0.0000
- 1.0  1   c=    np       0.0000   0.0000
- 1.0  1   c=    o        0.0265  -0.0265
- 2.0  2   c=    o_1      0.3583  -0.3583
- 2.0  2   c=    op       0.3583  -0.3583
- 2.0  2   c=    p       -0.0380   0.0380
- 2.0  2   c=    s       -0.0120   0.0120
- 2.0  2   c=    s'       0.0732  -0.0732
- 2.0  2   c=    si      -0.2270   0.2270
- 2.0  2   c=    sp       0.0732  -0.0732
- 2.0  1   c=1   c=1      0.0000   0.0000
- 2.0  1   c=1   c=2      0.0000   0.0000
- 2.0  2   c=1   c_0      0.0000   0.0000
- 2.0  2   c=1   c_1      0.0000   0.0000
- 2.0  3   c=1   cl       0.1020  -0.1020
- 2.0  2   c=1   cp       0.0000   0.0000
- 2.0  2   c=1   ct       0.0852  -0.0852
- 2.0  3   c=1   f        0.1300  -0.1300
- 1.0  1   c=1   h       -0.1268   0.1268
- 2.0  2   c=1   i        0.0642  -0.0642
- 1.0  1   c=1   n        0.0000   0.0000
- 2.0  2   c=1   n+       0.2989  -0.0489
- 2.0  3   c=1   n=       0.3000  -0.3000
- 2.0  3   c=1   n=1      0.3000  -0.3000
- 2.0  3   c=1   n=2      0.3000  -0.3000
- 1.0  1   c=1   na       0.0000   0.0000
- 1.0  1   c=1   nh       0.0000   0.0000
- 2.0  2   c=1   nn       0.0000   0.0000
- 1.0  1   c=1   np       0.0000   0.0000
- 1.0  1   c=1   o        0.0265  -0.0265
- 2.0  2   c=1   o_1      0.3583  -0.3583
- 2.0  2   c=1   op       0.3583  -0.3583
- 2.0  2   c=1   p       -0.0380   0.0380
- 2.0  2   c=1   s       -0.0120   0.0120
- 2.0  2   c=1   s'       0.0732  -0.0732
- 2.0  2   c=1   si      -0.2270   0.2270
- 2.0  2   c=1   sp       0.0732  -0.0732
- 2.0  1   c=2   c=2      0.0000   0.0000
- 2.0  2   c=2   c_0      0.0000   0.0000
- 2.0  2   c=2   c_1      0.0000   0.0000
- 2.0  3   c=2   cl       0.1020  -0.1020
- 2.0  2   c=2   cp       0.0000   0.0000
- 2.0  2   c=2   ct       0.0852  -0.0852
- 2.0  3   c=2   f        0.1300  -0.1300
- 1.0  1   c=2   h       -0.1268   0.1268
- 2.0  2   c=2   i        0.0642  -0.0642
- 1.0  1   c=2   n        0.0000   0.0000
- 2.0  2   c=2   n+       0.2989  -0.0489
- 2.0  3   c=2   n=       0.3000  -0.3000
- 2.0  3   c=2   n=1      0.3000  -0.3000
- 2.0  3   c=2   n=2      0.3000  -0.3000
- 3.1 12   c=2   n_2      0.1000  -0.1000
- 1.0  1   c=2   na       0.0000   0.0000
- 1.0  1   c=2   nh       0.0000   0.0000
- 2.0  2   c=2   nn       0.0000   0.0000
- 1.0  1   c=2   np       0.0000   0.0000
- 1.0  1   c=2   o        0.0265  -0.0265
- 2.1  8   c=2   o=       0.1200  -0.1200
- 2.0  2   c=2   o_1      0.3583  -0.3583
- 2.0  2   c=2   op       0.3583  -0.3583
- 2.0  2   c=2   p       -0.0380   0.0380
- 2.0  2   c=2   s       -0.0120   0.0120
- 2.0  2   c=2   s'       0.0732  -0.0732
- 2.0  2   c=2   si      -0.2270   0.2270
- 2.0  2   c=2   sp       0.0732  -0.0732
- 2.0  2   c_0   c_0      0.0000   0.0000
- 2.0  2   c_0   c_1      0.0000   0.0000
- 2.0  3   c_0   cl       0.1020  -0.1020
- 2.0  2   c_0   cp       0.0000   0.0000
- 2.0  2   c_0   ct      -0.0927   0.0927
- 2.0  3   c_0   f        0.1300  -0.1300
- 1.0  1   c_0   h       -0.0456   0.0456
- 2.0  2   c_0   i       -0.1291   0.1291
- 1.0  1   c_0   n        0.0000   0.0000
- 2.0  2   c_0   n+       0.1331   0.1169
- 2.0  2   c_0   n=       0.0362  -0.0362
- 2.0  2   c_0   n=1      0.0362  -0.0362
- 2.0  2   c_0   n=2      0.0362  -0.0362
- 2.0  2   c_0   nh      -0.1422   0.1422
- 2.0  2   c_0   nn       0.0362  -0.0362
- 2.0  2   c_0   np       0.0362  -0.0362
- 2.0  2   c_0   nt       0.1641  -0.1641
- 1.0  1   c_0   o        0.0030  -0.0030
- 1.0  1   c_0   o_1      0.3964  -0.3964
- 1.0  1   c_0   op       0.0283  -0.0283
- 2.0  2   c_0   p       -0.2396   0.2396
- 2.0  2   c_0   s       -0.0140   0.0140
- 2.0  3   c_0   s'       0.0000   0.0000
- 2.0  2   c_0   si      -0.4405   0.4405
- 1.0  1   c_0   sp      -0.0130   0.0130
- 2.0  2   c_1   c_1      0.0000   0.0000
- 2.0  3   c_1   cl       0.1020  -0.1020
- 2.1  6   c_1   cp       0.0180  -0.0180
- 2.0  2   c_1   cp       0.0000   0.0000
- 2.0  2   c_1   ct      -0.0927   0.0927
- 2.0  3   c_1   f        0.1300  -0.1300
- 1.0  1   c_1   h       -0.0456   0.0456
- 2.0  2   c_1   i       -0.1291   0.1291
- 1.0  1   c_1   n        0.0000   0.0000
- 2.0  2   c_1   n+       0.1331   0.1169
- 2.0  2   c_1   n=       0.0362  -0.0362
- 2.0  2   c_1   n=1      0.0362  -0.0362
- 2.0  2   c_1   n=2      0.0362  -0.0362
- 2.1  7   c_1   n_2      0.1110  -0.1110
- 2.0  2   c_1   nh      -0.1422   0.1422
- 2.0  2   c_1   nn       0.0362  -0.0362
- 2.0  2   c_1   np       0.0362  -0.0362
- 2.0  2   c_1   nt       0.1641  -0.1641
- 1.0  1   c_1   o        0.0030  -0.0030
- 2.1  6   c_1   o_1      0.5310  -0.5310
- 2.1  6   c_1   o_2      0.1710  -0.1710
- 1.0  1   c_1   op       0.0283  -0.0283
- 2.0  2   c_1   p       -0.2396   0.2396
- 2.0  2   c_1   s       -0.0140   0.0140
- 2.0  3   c_1   s'       0.0000   0.0000
- 2.0  2   c_1   si      -0.4405   0.4405
- 1.0  1   c_1   sp      -0.0130   0.0130
- 2.1  7   c_2   n_2      0.1110  -0.1110
- 2.1  7   c_2   o_1      0.5850  -0.5850
- 2.1  7   c_2   o_2      0.1890  -0.1890
- 2.0  2   cl    cl       0.0000   0.0000
- 2.0  3   cl    cp      -0.1020   0.1020
- 2.0  2   cl    ct      -0.0319   0.0319
- 2.0  2   cl    f        0.1589  -0.1589
- 2.0  2   cl    h       -0.2404   0.2404
- 2.0  2   cl    i       -0.0623   0.0623
- 2.0  2   cl    n        0.0897  -0.0897
- 2.0  2   cl    n+       0.1858   0.0642
- 2.0  2   cl    n=       0.0897  -0.0897
- 2.0  2   cl    n=1      0.0897  -0.0897
- 2.0  2   cl    n=2      0.0897  -0.0897
- 2.0  2   cl    na       0.0117  -0.0117
- 2.0  2   cl    nh      -0.0854   0.0854
- 2.0  2   cl    nn       0.0897  -0.0897
- 2.0  2   cl    np       0.0897  -0.0897
- 2.0  2   cl    o        0.0367  -0.0367
- 2.0  2   cl    op       0.2585  -0.2585
- 2.0  2   cl    p       -0.2544   0.2544
- 3.1 12   cl    p=      -0.1200   0.1200
- 2.0  2   cl    s       -0.0898   0.0898
- 2.0  2   cl    s'      -0.0457   0.0457
- 2.0  2   cl    si      -0.3598   0.3598
- 2.0  2   cl    sp      -0.0457   0.0457
- 1.0  1   cp    cp       0.0000   0.0000
- 2.0  2   cp    ct       0.0852  -0.0852
- 2.0  3   cp    f        0.1300  -0.1300
- 1.0  1   cp    h       -0.1268   0.1268
- 2.0  2   cp    i        0.0642  -0.0642
- 1.0  1   cp    n        0.0000   0.0000
- 2.0  2   cp    n+       0.2989  -0.0489
- 2.0  2   cp    n=       0.1993  -0.1993
- 2.0  2   cp    n=1      0.1993  -0.1993
- 2.0  2   cp    n=2      0.1993  -0.1993
- 2.1  7   cp    n_2      0.2370  -0.2370
- 1.0  1   cp    na       0.0000   0.0000
- 1.0  1   cp    nh      -0.0500   0.0500
- 1.0  1   cp    nn       0.0827  -0.0827
- 1.0  1   cp    np       0.2405  -0.2405
- 1.0  1   cp    o        0.0265  -0.0265
- 2.0  2   cp    o_1      0.3964  -0.3964
- 2.1  6   cp    o_2      0.2790  -0.2790
- 1.0  1   cp    op       0.0283  -0.0283
- 2.0  4   cp    oz       0.1700  -0.1700
- 1.0  2   cp    p       -0.0380   0.0380
- 3.1 12   cp    p=      -0.0600   0.0600
- 2.0  2   cp    s       -0.0120   0.0120
- 2.0  2   cp    s'       0.0732  -0.0732
- 2.2  9   cp    si      -0.1170   0.1170
- 2.0  2   cp    si      -0.2270   0.2270
- 1.0  4   cp    sio     -0.1500   0.1500
- 1.0  1   cp    sp      -0.0130   0.0130
- 1.0  1   cr    n=       0.4000  -0.4000
- 1.0  1   cr    n=1      0.4000  -0.4000
- 1.0  1   cr    n=2      0.4000  -0.4000
- 2.0  2   cr    nr       0.0000  -0.0000
- 1.0  1   ct    ct       0.0000   0.0000
- 2.0  2   ct    f        0.1873  -0.1873
- 2.0  2   ct    h       -0.2052   0.2052
- 2.0  2   ct    i       -0.0281   0.0281
- 2.0  2   ct    n        0.1204  -0.1204
- 2.0  2   ct    n+       0.0992   0.1508
- 2.0  2   ct    n=       0.1204  -0.1204
- 2.0  2   ct    n=1      0.1204  -0.1204
- 2.0  2   ct    n=2      0.1204  -0.1204
- 2.0  2   ct    na      -0.0636   0.0636
- 2.0  2   ct    nh      -0.0568   0.0568
- 2.0  2   ct    nn       0.0920  -0.0920
- 2.0  2   ct    np       0.1204  -0.1204
- 2.0  2   ct    nt       0.1204  -0.1204
- 2.0  2   ct    o        0.0675  -0.0675
- 2.0  2   ct    p       -0.1335   0.1335
- 2.0  2   ct    s       -0.0522   0.0522
- 2.0  2   ct    si      -0.3266   0.3266
- 2.0  4   cz    oo       0.5000  -0.5000
- 2.0  4   cz    oz       0.1000  -0.1000
- 2.0  2   f     f        0.0000   0.0000
- 2.0  2   f     h       -0.3823   0.3823
- 1.0  4   f     h*      -0.4089   0.4089
- 2.0  2   f     i       -0.2234   0.2234
- 2.0  2   f     n       -0.0731   0.0731
- 2.0  2   f     n+       0.0062   0.2438
- 2.0  2   f     n=      -0.0731   0.0731
- 2.0  2   f     n=1     -0.0731   0.0731
- 2.0  2   f     n=2     -0.0731   0.0731
- 2.0  2   f     na      -0.1415   0.1415
- 2.0  2   f     nh      -0.2220   0.2220
- 2.0  2   f     nn      -0.0731   0.0731
- 2.0  2   f     np      -0.0731   0.0731
- 2.0  2   f     o       -0.1077   0.1077
- 2.0  2   f     op       0.0888  -0.0888
- 2.0  2   f     p       -0.3869   0.3869
- 3.1 12   f     p=      -0.1800   0.1800
- 2.0  2   f     s       -0.2380   0.2380
- 2.0  2   f     s'      -0.2011   0.2011
- 2.0  2   f     si      -0.4789   0.4789
- 2.0  2   f     sp      -0.2011   0.2011
- 2.0  2   h     h        0.0000   0.0000
- 2.0  2   h     i        0.1923  -0.1923
- 2.0  2   h     op       0.4943  -0.4943
- 2.0  2   h     p       -0.0356   0.0356
- 3.1 12   h     p=      -0.0500   0.0500
- 2.0  2   h     s        0.1392  -0.1392
- 2.0  2   h     s'       0.1932  -0.1932
- 2.2  9   h     si      -0.1260   0.1260
- 2.0  2   h     si      -0.1537   0.1537
- 1.0  4   h     sio     -0.1300   0.1300
- 2.0  2   h     sp       0.1932  -0.1932
- 1.0  1   h*    n        0.4395  -0.4395
- 2.0  2   h*    n=       0.3278  -0.3278
- 2.0  2   h*    n=1      0.3278  -0.3278
- 2.0  2   h*    n=2      0.3278  -0.3278
- 1.0  1   h*    na       0.2487  -0.2487
- 1.0  1   h*    nh       0.3925  -0.3925
- 1.0  1   h*    nn       0.2487  -0.2487
- 2.0  2   h*    np       0.3278  -0.3278
- 1.0  1   h*    nr       0.4068  -0.4068
- 2.0  2   h*    nt       0.3278  -0.3278
- 1.0  1   h*    o        0.4241  -0.4241
- 1.0  1   h*    o*       0.3991  -0.3991
- 1.0  4   h*    osi      0.3400  -0.3400
- 1.0  1   h+    n+       0.2800  -0.0300
- 3.0 10   hb    ob       0.0839  -0.0839
- 1.0  1   hi    nh       0.3925   0.1075
- 2.1  7   hn2   n_2      0.3780  -0.3780
- 2.1  6   ho2   o_2      0.4230  -0.4230
- 2.0  4   ho2   oz       0.4500  -0.4500
- 3.0 10   hoa   oah      0.0575  -0.0575
- 3.0 10   hos   osh      0.0641  -0.0641
- 2.2  9   hsi   si      -0.1260   0.1260
- 2.0  2   i     i        0.0000   0.0000
- 2.0  2   i     n        0.1554  -0.1554
- 2.0  2   i     n+       0.2615  -0.0115
- 2.0  2   i     n=       0.1554  -0.1554
- 2.0  2   i     n=1      0.1554  -0.1554
- 2.0  2   i     n=2      0.1554  -0.1554
- 2.0  2   i     na       0.0714  -0.0714
- 2.0  2   i     nh      -0.0356   0.0358
- 2.0  2   i     nn       0.1554  -0.1554
- 2.0  2   i     np       0.1554  -0.1554
- 2.0  2   i     o        0.0924  -0.0924
- 2.0  2   i     op       0.3297  -0.3297
- 2.0  2   i     p       -0.2110   0.2110
- 2.0  2   i     s       -0.0345   0.0345
- 2.0  2   i     s'       0.0140  -0.0140
- 2.0  2   i     si      -0.3263   0.3263
- 2.0  2   i     sp       0.0140  -0.0140
- 2.0  2   n     n        0.0000   0.0000
- 2.0  2   n     n+       0.0883   0.1617
- 2.0  2   n     n=       0.0000   0.0000
- 2.0  2   n     n=1      0.0000   0.0000
- 2.0  2   n     n=2      0.0000   0.0000
- 2.0  2   n     na      -0.0742   0.0742
- 2.0  2   n     nh      -0.1637   0.1637
- 2.0  2   n     nn       0.0000   0.0000
- 2.0  2   n     np       0.0000   0.0000
- 2.0  2   n     o       -0.0427   0.0427
- 2.0  2   n     o_1      0.1684  -0.1684
- 2.0  2   n     op       0.1684  -0.1684
- 2.0  2   n     p       -0.3359   0.3359
- 3.1 12   n     p=      -0.1200   0.1200
- 2.0  2   n     s       -0.1753   0.1753
- 2.0  2   n     s'      -0.1346   0.1346
- 2.0  2   n     si      -0.4368   0.4368
- 2.0  2   n     sp      -0.1346   0.1346
- 2.0  2   n+    n+       0.0000   0.0000
- 2.0  2   n+    n=       0.1617   0.0883
- 2.0  2   n+    n=1      0.1617   0.0883
- 2.0  2   n+    n=2      0.1617   0.0883
- 2.0  2   n+    na       0.0850   0.1650
- 2.0  2   n+    nh      -0.0044   0.2544
- 2.0  2   n+    nn       0.1617   0.0883
- 2.0  2   n+    np       0.1617   0.0883
- 2.0  2   n+    o        0.1250   0.1250
- 2.0  2   n+    o_1      0.3418  -0.0918
- 2.0  2   n+    op       0.3418  -0.0918
- 2.0  2   n+    p       -0.1994   0.4494
- 2.0  2   n+    s       -0.0255   0.2755
- 2.0  2   n+    s'       0.0159   0.2341
- 2.0  2   n+    si      -0.3083   0.5583
- 2.0  2   n+    sp       0.0159   0.2341
- 2.0  2   n=    n=       0.0000   0.0000
- 2.0  2   n=    n=1      0.0000   0.0000
- 2.0  2   n=    n=2      0.0000   0.0000
- 2.0  2   n=    na      -0.0742   0.0742
- 2.0  2   n=    nh      -0.1637   0.1637
- 2.0  2   n=    nn       0.0000   0.0000
- 2.0  2   n=    np       0.0000   0.0000
- 2.0  2   n=    o       -0.0427   0.0427
- 2.0  2   n=    o_1      0.1684  -0.1684
- 2.0  2   n=    op       0.1684  -0.1684
- 2.0  2   n=    p       -0.3359   0.3359
- 3.1 12   n=    p=      -0.3500   0.3500
- 2.0  2   n=    s       -0.1753   0.1753
- 2.0  2   n=    s'      -0.1346   0.1346
- 2.0  2   n=    si      -0.4368   0.4368
- 2.0  2   n=    sp      -0.1346   0.1346
- 2.0  2   n=1   n=1      0.0000   0.0000
- 2.0  2   n=1   n=2      0.0000   0.0000
- 2.0  2   n=1   na      -0.0742   0.0742
- 2.0  2   n=1   nh      -0.1637   0.1637
- 2.0  2   n=1   nn       0.0000   0.0000
- 2.0  2   n=1   np       0.0000   0.0000
- 2.0  2   n=1   o       -0.0427   0.0427
- 2.0  2   n=1   o_1      0.1684  -0.1684
- 2.0  2   n=1   op       0.1684  -0.1684
- 2.0  2   n=1   p       -0.3359   0.3359
- 2.0  2   n=1   s       -0.1753   0.1753
- 2.0  2   n=1   s'      -0.1346   0.1346
- 2.0  2   n=1   si      -0.4368   0.4368
- 2.0  2   n=1   sp      -0.1346   0.1346
- 2.0  2   n=2   n=2      0.0000   0.0000
- 2.0  2   n=2   na      -0.0742   0.0742
- 2.0  2   n=2   nh      -0.1637   0.1637
- 2.0  2   n=2   nn       0.0000   0.0000
- 2.0  2   n=2   np       0.0000   0.0000
- 2.0  2   n=2   o       -0.0427   0.0427
- 2.0  2   n=2   o=       0.1684  -0.1684
- 2.0  2   n=2   o_1      0.1684  -0.1684
- 2.0  2   n=2   op       0.1684  -0.1684
- 2.0  2   n=2   p       -0.3359   0.3359
- 2.0  2   n=2   s       -0.1753   0.1753
- 2.0  2   n=2   s'      -0.1346   0.1346
- 2.0  2   n=2   si      -0.4368   0.4368
- 2.0  2   n=2   sp      -0.1346   0.1346
- 2.0  2   na    na       0.0000   0.0000
- 2.0  2   na    nh      -0.0919   0.0919
- 2.0  2   na    nn       0.0371  -0.0371
- 2.0  2   na    np       0.0742  -0.0742
- 2.0  2   na    o        0.0254  -0.0254
- 2.0  2   na    o_1      0.2369  -0.2369
- 2.0  2   na    op       0.2369  -0.2369
- 2.0  2   na    p       -0.2518   0.2518
- 2.0  2   na    s       -0.0966   0.0966
- 2.0  2   na    s'      -0.0551   0.0551
- 2.0  2   na    si      -0.3501   0.3501
- 2.0  2   na    sp      -0.0551   0.0551
- 2.0  2   nh    nh       0.0000   0.0000
- 2.0  2   nh    nn       0.1637  -0.1637
- 1.0  1   nh    np      -0.2823   0.2823
- 2.0  2   nh    o       -0.1090  -0.1090
- 2.0  2   nh    o_1      0.3148  -0.3148
- 2.0  2   nh    op       0.3148  -0.3148
- 2.0  2   nh    p       -0.1375   0.1375
- 2.0  2   nh    s        0.0046  -0.0046
- 2.0  2   nh    s'       0.0454  -0.0454
- 2.0  2   nh    si      -0.2278   0.2278
- 2.0  2   nh    sp       0.0454  -0.0454
- 2.0  2   nn    nn       0.0000   0.0000
- 2.0  2   nn    np       0.0000   0.0000
- 2.0  2   nn    o       -0.0427   0.0427
- 2.0  2   nn    o_1      0.1684  -0.1684
- 2.0  2   nn    op       0.1684  -0.1684
- 2.0  2   nn    p       -0.3359   0.3359
- 2.0  2   nn    s       -0.1753   0.1753
- 2.0  2   nn    s'      -0.1346   0.1346
- 2.0  2   nn    si      -0.4368   0.4368
- 2.0  2   nn    sp      -0.1346   0.1346
- 1.0  1   np    np       0.0000   0.0000
- 2.0  2   np    o       -0.0427   0.0427
- 2.0  2   np    o_1      0.1684  -0.1684
- 2.0  2   np    op       0.1684  -0.1684
- 2.0  2   np    p       -0.3359   0.3359
- 2.0  2   np    s       -0.1753   0.1753
- 2.0  2   np    s'      -0.1346   0.1346
- 2.0  2   np    si      -0.4368   0.4368
- 2.0  2   np    sp      -0.1346   0.1346
- 2.1  8   nt    nt       0.0000   0.0000
- 2.1  8   nz    nz       0.0000   0.0000
- 2.0  2   o     o        0.0000   0.0000
- 2.0  2   o     op       0.1962  -0.1962
- 2.0  2   o     p       -0.2548   0.2548
- 3.1 12   o     p=      -0.1400   0.1400
- 2.0  2   o     s       -0.1143   0.1143
- 2.0  2   o     s'      -0.0766   0.0766
- 2.0  2   o     si      -0.3425   0.3425
- 2.0  2   o     sp      -0.0766   0.0766
- 2.0  3   o-    p       -0.8500   0.3500
- 2.1  8   o-    s'      -0.1143   0.1143
- 2.1  8   o=    o=       0.0000   0.0000
- 2.1  8   o=    s'      -0.1143   0.1143
- 2.0  2   o_1   o_1      0.0000   0.0000
- 2.0  2   o_1   op       0.0000   0.0000
- 2.0  2   o_1   p       -0.4933   0.4933
- 2.0  2   o_1   s       -0.3386   0.3386
- 2.0  2   o_1   s'      -0.3024   0.3024
- 2.0  2   o_1   si      -0.5883   0.5883
- 2.0  2   o_1   sp      -0.3024   0.3024
- 3.0 10   oas   sz      -0.1265   0.1265
- 3.0 10   ob    sz      -0.1392   0.1392
- 2.0  2   op    op       0.0000   0.0000
- 2.0  2   op    p       -0.4933   0.4933
- 2.0  2   op    s       -0.3386   0.3386
- 2.0  2   op    s'      -0.3024   0.3024
- 2.0  2   op    si      -0.5883   0.5883
- 2.0  2   op    sp      -0.3024   0.3024
- 3.0 10   osh   sz      -0.1303   0.1303
- 1.0  4   osi   sio     -0.2200   0.2200
- 3.0 10   oss   sz      -0.1309   0.1309
- 2.0  2   p     p        0.0000   0.0000
- 2.0  2   p     s        0.1600  -0.1600
- 2.0  2   p     s'       0.2106  -0.2106
- 2.0  2   p     s-       0.1824  -0.6824
- 2.0  2   p     si      -0.1069   0.1069
- 2.0  2   p     sp       0.2106  -0.2106
- 2.0  2   s     s        0.0000   0.0000
- 2.0  2   s     s'       0.0455  -0.0455
- 2.0  2   s     si      -0.2634   0.2634
- 2.0  2   s     sp       0.0455  -0.0455
- 2.0  2   s'    s'       0.0000   0.0000
- 2.0  2   s'    si      -0.3172   0.3172
- 2.0  2   s'    sp       0.0000   0.0000
- 2.2  9   si    si       0.0000   0.0000
- 2.0  2   si    si       0.0000   0.0000
- 2.0  2   si    sp       0.3172  -0.3172
- 2.0  2   sp    sp       0.0000   0.0000
-
-
-#quadratic_bond       cff91_auto
-
-> E = K2 * (R - R0)^2
-
-!Ver Ref    I     J       R0         K2
-!--- ---  ----- -----  -------    --------
- 2.0  2   br_   br_     2.2900    175.6329
- 2.0  2   br_   c'_     1.8750    228.2808
- 2.0  2   br_   c3m_    1.9200    223.6000
- 2.0  2   br_   c4m_    1.9200    223.6000
- 2.0  2   br_   c=_     1.8800    253.7008
- 2.0  3   br_   c=_1    1.8800    253.7008
- 2.0  3   br_   c=_2    1.8800    253.7008
- 2.0  3   br_   c=_3    1.8800    253.7008
- 2.0  2   br_   c_      1.9200    223.6000
- 2.0  2   br_   cl_     2.1320    209.1876
- 2.0  2   br_   cp_     1.9200    223.6000
- 2.0  2   br_   ct_     1.8250    268.8528
- 2.0  2   br_   f_      1.7950    193.5000
- 2.0  2   br_   h_      1.5080    314.1728
- 2.0  2   br_   i_      2.4660    165.6156
- 2.0  2   br_   n+_     1.8370    196.5940
- 2.0  2   br_   n3m_    1.8370    203.8340
- 2.0  2   br_   n4m_    1.8370    203.8340
- 2.0  2   br_   n=_     1.8100    259.1980
- 2.0  3   br_   n=_1    1.8100    259.1980
- 2.0  3   br_   n=_2    1.8100    259.1980
- 2.0  3   br_   n=_3    1.8100    259.1980
- 2.0  2   br_   n_      1.8100    206.3980
- 2.0  2   br_   na_     1.8370    203.8340
- 2.0  2   br_   np_     1.8100    259.1980
- 2.0  2   br_   o'_     1.7550    233.2954
- 2.0  2   br_   o_      1.7980    284.7988
- 2.0  2   br_   op_     1.7550    260.8954
- 2.0  2   br_   p_      2.1800    183.1472
- 2.0  2   br_   s'_     2.1450    187.6017
- 2.0  2   br_   s3e_    2.1750    187.8836
- 2.0  2   br_   s4e_    2.1750    187.8836
- 2.0  2   br_   s_      2.1750    187.8836
- 2.0  2   br_   si_     2.2350    180.2320
- 2.0  2   br_   sp_     2.1450    172.8017
- 2.0  2   c'_   c'_     1.5000    266.4000
- 2.0  2   c'_   c3m_    1.5200    283.0924
- 2.0  2   c'_   c4m_    1.5200    283.0924
- 2.0  2   c'_   c=_     1.5000    322.8000
- 2.0  3   c'_   c=_1    1.5000    322.8000
- 2.0  3   c'_   c=_2    1.5000    322.8000
- 2.0  3   c'_   c=_3    1.5000    322.8000
- 2.0  2   c'_   c_      1.5200    283.0924
- 2.0  2   c'_   cl_     1.7270    249.8588
- 2.0  2   c'_   cp_     1.5000    284.3316
- 2.0  2   c'_   ct_     1.4200    311.1492
- 2.0  2   c'_   f_      1.3900    217.7092
- 2.0  2   c'_   h_      1.1050    340.6175
- 2.0  2   c'_   i_      2.0610    208.6024
- 2.0  2   c'_   n3m_    1.4460    272.0000
- 2.0  2   c'_   n4m_    1.4000    332.0000
- 2.0  2   c'_   n=_     1.4050    296.2996
- 2.0  3   c'_   n=_1    1.4050    296.2996
- 2.0  3   c'_   n=_2    1.4050    296.2996
- 2.0  3   c'_   n=_3    1.4050    296.2996
- 2.0  2   c'_   n_      1.3600    388.0000
- 2.0  2   c'_   np_     1.4050    296.2996
- 2.0  2   c'_   o'_     1.2200    615.3220
- 2.0  2   c'_   o-_     1.2500    572.8860
- 2.0  2   c'_   o_      1.3400    400.0000
- 2.0  2   c'_   op_     1.3500    294.1008
- 2.0  2   c'_   p_      1.7200    241.3820
- 2.0  2   c'_   s'_     1.6110    510.2775
- 2.0  2   c'_   s-_     1.6800    280.3060
- 2.0  2   c'_   s3e_    1.7700    175.0035
- 2.0  2   c'_   s4e_    1.7700    175.0035
- 2.0  2   c'_   s_      1.7700    175.0035
- 2.0  2   c'_   si_     1.8300    239.3552
- 2.0  2   c'_   sp_     1.7400    215.3532
- 2.0  2   c3m_  c3m_    1.5100    322.7158
- 2.0  2   c3m_  c4m_    1.5260    322.7158
- 2.0  2   c3m_  c=_     1.5000    322.8000
- 2.0  3   c3m_  c=_1    1.5000    322.8000
- 2.0  3   c3m_  c=_2    1.5000    322.8000
- 2.0  3   c3m_  c=_3    1.5000    322.8000
- 2.0  2   c3m_  c_      1.5260    322.7158
- 2.0  2   c3m_  cl_     1.7610    314.0000
- 2.0  2   c3m_  cp_     1.5100    283.0924
- 2.0  2   c3m_  ct_     1.4000    340.0000
- 2.0  2   c3m_  f_      1.3630    496.0000
- 2.0  2   c3m_  h_      1.1050    340.6175
- 2.0  2   c3m_  i_      2.1200    200.0000
- 2.0  2   c3m_  n+_     1.4620    270.8836
- 2.0  2   c3m_  n3m_    1.4850    356.5988
- 2.0  2   c3m_  n4m_    1.4700    356.5988
- 2.0  2   c3m_  n=_     1.4750    336.8000
- 2.0  3   c3m_  n=_1    1.4750    336.8000
- 2.0  3   c3m_  n=_2    1.4750    336.8000
- 2.0  3   c3m_  n=_3    1.4750    336.8000
- 2.0  2   c3m_  n_      1.4600    377.5752
- 2.0  2   c3m_  na_     1.4700    356.5988
- 2.0  2   c3m_  np_     1.4750    336.8000
- 2.0  2   c3m_  o'_     1.3800    318.9484
- 2.0  2   c3m_  o3e_    1.4340    273.2000
- 2.0  2   c3m_  o4e_    1.4250    273.2000
- 2.0  2   c3m_  o_      1.4250    273.2000
- 2.0  2   c3m_  op_     1.3800    346.5484
- 2.0  2   c3m_  p_      1.7500    249.1344
- 2.0  2   c3m_  s'_     1.7700    257.3324
- 2.0  2   c3m_  s3e_    1.8000    228.0000
- 2.0  2   c3m_  s4e_    1.8000    228.0000
- 2.0  2   c3m_  s_      1.8000    228.0000
- 2.0  2   c3m_  si_     1.8090    238.0000
- 2.0  2   c3m_  sp_     1.7700    242.5324
- 2.0  2   c4m_  c4m_    1.5520    322.7158
- 2.0  2   c4m_  c=_     1.5000    322.8000
- 2.0  3   c4m_  c=_1    1.5000    322.8000
- 2.0  3   c4m_  c=_2    1.5000    322.8000
- 2.0  3   c4m_  c=_3    1.5000    322.8000
- 2.0  2   c4m_  c_      1.5260    322.7158
- 2.0  2   c4m_  cl_     1.7610    314.0000
- 2.0  2   c4m_  cp_     1.5100    283.0924
- 2.0  2   c4m_  ct_     1.4000    340.0000
- 2.0  2   c4m_  f_      1.3630    496.0000
- 2.0  2   c4m_  h_      1.1050    340.6175
- 2.0  2   c4m_  i_      2.1200    200.0000
- 2.0  2   c4m_  n+_     1.4620    270.8836
- 2.0  2   c4m_  n3m_    1.4700    356.5988
- 2.0  2   c4m_  n4m_    1.4670    356.5988
- 2.0  2   c4m_  n=_     1.4750    336.8000
- 2.0  3   c4m_  n=_1    1.4750    336.8000
- 2.0  3   c4m_  n=_2    1.4750    336.8000
- 2.0  3   c4m_  n=_3    1.4750    336.8000
- 2.0  2   c4m_  n_      1.4600    377.5752
- 2.0  2   c4m_  na_     1.4700    356.5988
- 2.0  2   c4m_  np_     1.4750    336.8000
- 2.0  2   c4m_  o'_     1.3800    318.9484
- 2.0  2   c4m_  o3e_    1.4250    273.2000
- 2.0  2   c4m_  o4e_    1.4462    273.2000
- 2.0  2   c4m_  o_      1.4250    273.2000
- 2.0  2   c4m_  op_     1.3800    346.5484
- 2.0  2   c4m_  p_      1.7500    249.1344
- 2.0  2   c4m_  s'_     1.7700    257.3324
- 2.0  2   c4m_  s3e_    1.8000    228.0000
- 2.0  2   c4m_  s4e_    1.8470    228.0000
- 2.0  2   c4m_  s_      1.8000    228.0000
- 2.0  2   c4m_  si_     1.8090    238.0000
- 2.0  2   c4m_  sp_     1.7700    242.5324
- 2.0  2   c=_   c=_     1.3300    655.2000
- 2.0  2   c=_   c_      1.5000    322.8000
- 2.0  2   c=_   cl_     1.7320    278.5132
- 2.0  2   c=_   cp_     1.5000    322.8000
- 2.0  2   c=_   ct_     1.4250    337.6424
- 2.0  2   c=_   f_      1.3950    285.1320
- 2.0  2   c=_   h_      1.0900    361.6000
- 2.0  2   c=_   i_      2.0660    233.4432
- 2.0  2   c=_   n3m_    1.4370    273.7168
- 2.0  2   c=_   n4m_    1.4370    273.7168
- 2.0  2   c=_   n=_     1.2600    560.0000
- 2.0  2   c=_   n_      1.4100    279.0740
- 2.0  2   c=_   na_     1.4370    273.7168
- 2.0  2   c=_   np_     1.4100    331.8740
- 2.0  2   c=_   o'_     1.3550    312.9116
- 2.0  2   c=_   o_      1.3680    355.1988
- 2.0  2   c=_   op_     1.3550    340.5116
- 2.0  2   c=_   p_      1.7250    250.9988
- 2.0  2   c=_   s'_     1.7450    255.7880
- 2.0  2   c=_   s3e_    1.7750    254.9440
- 2.0  2   c=_   s4e_    1.7750    254.9440
- 2.0  2   c=_   s_      1.7750    254.9440
- 2.0  2   c=_   si_     1.8350    241.0424
- 2.0  2   c=_   sp_     1.7450    240.9880
- 2.0  3   c=_1  c=_1    1.4800    320.0000
- 2.0  3   c=_1  c=_2    1.4800    320.0000
- 2.0  3   c=_1  c=_3    1.3300    655.2000
- 2.0  3   c=_1  c_      1.5000    322.8000
- 2.0  3   c=_1  cl_     1.7320    278.5132
- 2.0  3   c=_1  cp_     1.5000    322.8000
- 2.0  3   c=_1  ct_     1.4250    337.6424
- 2.0  3   c=_1  f_      1.3950    285.1320
- 2.0  3   c=_1  h_      1.0900    361.6000
- 2.0  3   c=_1  i_      2.0660    233.4432
- 2.0  3   c=_1  n3m_    1.4370    273.7168
- 2.0  3   c=_1  n4m_    1.4370    273.7168
- 2.0  3   c=_1  n=_1    1.4100    331.8740
- 2.0  3   c=_1  n=_2    1.4100    331.8740
- 2.0  3   c=_1  n=_3    1.2600    560.0000
- 2.0  3   c=_1  n_      1.4100    279.0740
- 2.0  3   c=_1  na_     1.4370    273.7168
- 2.0  3   c=_1  np_     1.4100    331.8740
- 2.0  3   c=_1  o'_     1.3550    312.9116
- 2.0  3   c=_1  o_      1.3680    355.1988
- 2.0  3   c=_1  op_     1.3550    340.5116
- 2.0  3   c=_1  p_      1.7250    250.9988
- 2.0  3   c=_1  s'_     1.7450    255.7880
- 2.0  3   c=_1  s3e_    1.7750    254.9440
- 2.0  3   c=_1  s4e_    1.7750    254.9440
- 2.0  3   c=_1  s_      1.7750    254.9440
- 2.0  3   c=_1  si_     1.8350    241.0424
- 2.0  3   c=_1  sp_     1.7450    240.9880
- 2.0  3   c=_2  c=_2    1.4100    480.0000
- 2.0  3   c=_2  c=_3    1.4800    320.0000
- 2.0  3   c=_2  c_      1.5000    322.8000
- 2.0  3   c=_2  cl_     1.7320    278.5132
- 2.0  3   c=_2  cp_     1.5000    322.8000
- 2.0  3   c=_2  ct_     1.4250    337.6424
- 2.0  3   c=_2  f_      1.3950    285.1320
- 2.0  3   c=_2  h_      1.0900    361.6000
- 2.0  3   c=_2  i_      2.0660    233.4432
- 2.0  3   c=_2  n3m_    1.4370    273.7168
- 2.0  3   c=_2  n4m_    1.4370    273.7168
- 2.0  3   c=_2  n=_1    1.4100    331.8740
- 2.0  3   c=_2  n=_2    1.3430    493.5268
- 2.0  3   c=_2  n=_3    1.4100    331.8740
- 2.0  3   c=_2  n_      1.4100    279.0740
- 2.0  3   c=_2  na_     1.4370    273.7168
- 2.0  3   c=_2  np_     1.4100    331.8740
- 2.0  3   c=_2  o'_     1.3550    312.9116
- 2.0  3   c=_2  o_      1.3680    355.1988
- 2.0  3   c=_2  op_     1.3550    340.5116
- 2.0  3   c=_2  p_      1.7250    250.9988
- 2.0  3   c=_2  s'_     1.7450    255.7880
- 2.0  3   c=_2  s3e_    1.7750    254.9440
- 2.0  3   c=_2  s4e_    1.7750    254.9440
- 2.0  3   c=_2  s_      1.7750    254.9440
- 2.0  3   c=_2  si_     1.8350    241.0424
- 2.0  3   c=_2  sp_     1.7450    240.9880
- 2.0  3   c=_3  c=_3    1.3300    655.2000
- 2.0  3   c=_3  c_      1.5000    322.8000
- 2.0  3   c=_3  cl_     1.7320    278.5132
- 2.0  3   c=_3  cp_     1.5000    322.8000
- 2.0  3   c=_3  ct_     1.4250    337.6424
- 2.0  3   c=_3  f_      1.3950    285.1320
- 2.0  3   c=_3  h_      1.0900    361.6000
- 2.0  3   c=_3  i_      2.0660    233.4432
- 2.0  3   c=_3  n3m_    1.4370    273.7168
- 2.0  3   c=_3  n4m_    1.4370    273.7168
- 2.0  3   c=_3  n=_1    1.2600    560.0000
- 2.0  3   c=_3  n=_2    1.4100    331.8740
- 2.0  3   c=_3  n=_3    1.2600    560.0000
- 2.0  3   c=_3  n_      1.4100    279.0740
- 2.0  3   c=_3  na_     1.4370    273.7168
- 2.0  3   c=_3  np_     1.4100    331.8740
- 2.0  3   c=_3  o'_     1.3550    312.9116
- 2.0  3   c=_3  o_      1.3680    355.1988
- 2.0  3   c=_3  op_     1.3550    340.5116
- 2.0  3   c=_3  p_      1.7250    250.9988
- 2.0  3   c=_3  s'_     1.7450    255.7880
- 2.0  3   c=_3  s3e_    1.7750    254.9440
- 2.0  3   c=_3  s4e_    1.7750    254.9440
- 2.0  3   c=_3  s_      1.7750    254.9440
- 2.0  3   c=_3  si_     1.8350    241.0424
- 2.0  3   c=_3  sp_     1.7450    240.9880
- 2.0  2   c_    c_      1.5260    322.7158
- 2.0  2   c_    cl_     1.7610    314.0000
- 2.0  2   c_    cp_     1.5100    283.0924
- 2.0  2   c_    ct_     1.4000    340.0000
- 2.0  2   c_    f_      1.3630    496.0000
- 2.0  2   c_    h_      1.1050    340.6175
- 2.0  2   c_    i_      2.1200    200.0000
- 2.0  2   c_    n+_     1.4620    270.8836
- 2.0  2   c_    n3m_    1.4700    356.5988
- 2.0  2   c_    n4m_    1.4700    356.5988
- 2.0  2   c_    n=_     1.4750    336.8000
- 2.0  3   c_    n=_1    1.4750    336.8000
- 2.0  3   c_    n=_2    1.4750    336.8000
- 2.0  3   c_    n=_3    1.4750    336.8000
- 2.0  2   c_    n_      1.4600    377.5752
- 2.0  2   c_    na_     1.4700    356.5988
- 2.0  2   c_    np_     1.4750    336.8000
- 2.0  2   c_    o'_     1.3800    318.9484
- 2.0  2   c_    o_      1.4250    273.2000
- 2.0  2   c_    op_     1.3800    346.5484
- 2.0  2   c_    p_      1.7500    249.1344
- 2.0  2   c_    s'_     1.7700    257.3324
- 2.0  2   c_    s_      1.8000    228.0000
- 2.0  2   c_    si_     1.8090    238.0000
- 2.0  2   c_    sp_     1.7700    242.5324
- 2.0  2   ci_   ci_     1.3900    280.0000
- 2.0  2   ci_   h_      1.0800    363.4164
- 2.0  2   ci_   ni_     1.3800    320.0000
- 2.0  2   cl_   cl_     1.9880    236.5339
- 2.0  2   cl_   cp_     1.7610    314.0000
- 2.0  2   cl_   ct_     1.6770    292.1952
- 2.0  2   cl_   f_      1.6470    207.1180
- 2.0  2   cl_   h_      1.3600    345.9024
- 2.0  2   cl_   i_      2.3180    189.3396
- 2.0  2   cl_   n+_     1.6890    217.7248
- 2.0  2   cl_   n3m_    1.6890    226.4260
- 2.0  2   cl_   n4m_    1.6890    226.4260
- 2.0  2   cl_   n=_     1.6620    280.3604
- 2.0  3   cl_   n=_1    1.6620    280.3604
- 2.0  3   cl_   n=_2    1.6620    280.3604
- 2.0  3   cl_   n=_3    1.6620    280.3604
- 2.0  2   cl_   n_      1.6620    227.5604
- 2.0  2   cl_   na_     1.6890    226.4260
- 2.0  2   cl_   np_     1.6620    280.3604
- 2.0  2   cl_   o'_     1.6070    251.7939
- 2.0  2   cl_   o_      1.6500    307.0632
- 2.0  2   cl_   op_     1.6070    279.3939
- 2.0  2   cl_   p_      2.0430    208.8228
- 2.0  2   cl_   s'_     1.9970    211.1368
- 2.0  2   cl_   s3e_    2.0270    212.0812
- 2.0  2   cl_   s4e_    2.0270    212.0812
- 2.0  2   cl_   s_      2.0270    212.0812
- 2.0  2   cl_   si_     2.0870    207.9748
- 2.0  2   cl_   sp_     1.9970    196.3368
- 2.0  2   cp_   cp_     1.3900    480.0000
- 2.0  2   cp_   ct_     1.4000    321.6716
- 2.0  2   cp_   f_      1.3630    496.0000
- 2.0  2   cp_   h_      1.0800    363.4164
- 2.0  2   cp_   i_      2.0410    217.4512
- 2.0  2   cp_   n+_     1.4120    251.3344
- 2.0  2   cp_   n3m_    1.4200    280.0000
- 2.0  2   cp_   n4m_    1.4200    280.0000
- 2.0  2   cp_   n=_     1.3850    316.0380
- 2.0  3   cp_   n=_1    1.3850    316.0380
- 2.0  3   cp_   n=_2    1.3850    316.0380
- 2.0  3   cp_   n=_3    1.3850    316.0380
- 2.0  2   cp_   n_      1.4200    280.0000
- 2.0  2   cp_   na_     1.4120    257.7752
- 2.0  2   cp_   np_     1.3500    440.0000
- 2.0  2   cp_   o'_     1.3300    297.4852
- 2.0  2   cp_   o_      1.3700    384.0000
- 2.0  2   cp_   op_     1.3700    420.0000
- 2.0  2   cp_   p_      1.7000    235.0428
- 2.0  2   cp_   s'_     1.7200    239.8024
- 2.0  2   cp_   s3e     1.7300    228.0000
- 2.0  2   cp_   s4e     1.7300    228.0000
- 2.0  2   cp_   s_      1.7300    228.0000
- 2.0  2   cp_   si_     1.8100    225.1676
- 2.0  2   cp_   sp_     1.7106    320.0000
- 2.0  2   cr_   n=_     1.2600    560.0000
- 2.0  3   cr_   n=_1    1.2600    560.0000
- 2.0  3   cr_   n=_2    1.2600    560.0000
- 2.0  3   cr_   n=_3    1.2600    560.0000
- 2.0  2   cr_   n_      1.3200    388.0000
- 2.0  2   ct_   ct_     1.2040    800.0000
- 2.0  2   ct_   f_      1.3400    278.3932
- 2.0  2   ct_   h_      1.0530    316.9016
- 2.0  2   ct_   i_      2.0110    248.9268
- 2.0  2   ct_   n+_     1.3820    278.3768
- 2.0  2   ct_   n3m_    1.3820    286.8096
- 2.0  2   ct_   n4m_    1.3820    286.8096
- 2.0  2   ct_   n=_     1.3550    342.2448
- 2.0  3   ct_   n=_1    1.3550    342.2448
- 2.0  3   ct_   n=_2    1.3550    342.2448
- 2.0  3   ct_   n=_3    1.3550    342.2448
- 2.0  2   ct_   n_      1.3550    289.4448
- 2.0  2   ct_   na_     1.3820    286.8096
- 2.0  2   ct_   nt_     1.1580    880.0000
- 2.0  2   ct_   o'_     1.3000    318.8680
- 2.0  2   ct_   o_      1.3130    367.8164
- 2.0  2   ct_   op_     1.3000    346.4680
- 2.0  2   ct_   p_      1.6700    273.4668
- 2.0  2   ct_   s'_     1.6900    270.8344
- 2.0  2   ct_   s3e_    1.7200    271.4328
- 2.0  2   ct_   s4e_    1.7200    271.4328
- 2.0  2   ct_   s_      1.7200    271.4328
- 2.0  2   ct_   si_     1.7800    267.2964
- 2.0  2   ct_   sp_     1.6900    256.0344
- 2.0  2   d_    d_      0.7416    398.2392
- 2.0  2   f_    f_      1.4170    259.0683
- 2.0  2   f_    h_      1.0230    520.7304
- 2.0  2   f_    i_      1.9810    174.1664
- 2.0  2   f_    n+_     1.3520    178.0372
- 2.0  2   f_    n3m_    1.3520    200.9852
- 2.0  2   f_    n4m_    1.3520    200.9852
- 2.0  2   f_    n=_     1.3250    242.1856
- 2.0  3   f_    n=_1    1.3250    242.1856
- 2.0  3   f_    n=_2    1.3250    242.1856
- 2.0  3   f_    n=_3    1.3250    242.1856
- 2.0  2   f_    n_      1.3250    189.3856
- 2.0  2   f_    na_     1.3520    200.9852
- 2.0  2   f_    np_     1.3250    242.1856
- 2.0  2   f_    o'_     1.2700    204.0505
- 2.0  2   f_    o_      1.4180    224.0000
- 2.0  2   f_    op_     1.2700    231.6505
- 2.0  2   f_    p_      1.5400    230.3664
- 2.0  2   f_    s'_     1.6600    195.3021
- 2.0  2   f_    s3e_    1.6900    204.8184
- 2.0  2   f_    s4e_    1.6900    204.8184
- 2.0  2   f_    s_      1.6900    204.8184
- 2.0  2   f_    si_     1.5870    297.3400
- 2.0  2   f_    sp_     1.6600    180.5021
- 2.0  2   h_    h_      0.7461    398.7301
- 2.0  2   h_    i_      1.6940    292.0432
- 2.0  2   h_    n+_     1.0650    461.1848
- 2.0  2   h_    n3m_    1.0260    457.4592
- 2.0  2   h_    n4m_    1.0260    457.4592
- 2.0  2   h_    n=_     1.0380    551.2061
- 2.0  3   h_    n=_1    1.0380    551.2061
- 2.0  3   h_    n=_2    1.0380    551.2061
- 2.0  3   h_    n=_3    1.0380    551.2061
- 2.0  2   h_    n_      1.0260    483.4512
- 2.0  2   h_    na_     1.0260    457.4592
- 2.0  2   h_    np_     1.0260    483.4512
- 2.0  2   h_    o'_     0.9830    458.4610
- 2.0  2   h_    o_      0.9600    493.8480
- 2.0  2   h_    op_     0.9830    486.0610
- 2.0  2   h_    p_      1.4300    224.0000
- 2.0  2   h_    s'_     1.3730    316.8138
- 2.0  2   h_    s3e_    1.3300    274.1288
- 2.0  2   h_    s4e_    1.3300    274.1288
- 2.0  2   h_    s_      1.3300    274.1288
- 2.0  2   h_    si_     1.4630    288.3168
- 2.0  2   h_    sp_     1.3730    236.5449
- 2.0  2   i_    i_      2.6620    123.2110
- 2.0  2   i_    n+_     2.0230    177.2764
- 2.0  2   i_    n3m_    2.0230    184.0104
- 2.0  2   i_    n4m_    2.0230    184.0104
- 2.0  2   i_    n=_     1.9960    239.4972
- 2.0  3   i_    n=_1    1.9960    239.4972
- 2.0  3   i_    n=_2    1.9960    239.4972
- 2.0  3   i_    n=_3    1.9960    239.4972
- 2.0  2   i_    n_      1.9960    186.6972
- 2.0  2   i_    na_     2.0230    184.0104
- 2.0  2   i_    np_     1.9960    239.4972
- 2.0  2   i_    o'_     1.9410    213.2317
- 2.0  2   i_    o_      1.9840    264.9868
- 2.0  2   i_    op_     1.9410    240.8317
- 2.0  2   i_    p_      2.3110    162.7080
- 2.0  2   i_    s'_     2.3310    167.6272
- 2.0  2   i_    s3e_    2.3610    167.7624
- 2.0  2   i_    s4e_    2.3610    167.7624
- 2.0  2   i_    s_      2.3610    167.7624
- 2.0  2   i_    si_     2.4210    158.9664
- 2.0  2   i_    sp_     2.3310    152.8272
- 2.0  2   n+_   n+_     1.3940    193.5604
- 2.0  2   n+_   n3m_    1.3940    211.1592
- 2.0  2   n+_   n4m_    1.3940    211.1592
- 2.0  2   n+_   n=_     1.3670    263.4360
- 2.0  3   n+_   n=_1    1.3670    263.4360
- 2.0  3   n+_   n=_2    1.3670    263.4360
- 2.0  3   n+_   n=_3    1.3670    263.4360
- 2.0  2   n+_   n_      1.3670    210.6360
- 2.0  2   n+_   na_     1.3940    211.1592
- 2.0  2   n+_   np_     1.3670    263.4360
- 2.0  2   n+_   o'_     1.3120    234.1060
- 2.0  2   n+_   o_      1.3250    291.0020
- 2.0  2   n+_   op_     1.3120    261.7060
- 2.0  2   n+_   p_      1.6820    209.1536
- 2.0  2   n+_   s'_     1.7020    198.0952
- 2.0  2   n+_   s_      1.7320    200.1168
- 2.0  2   n+_   si_     1.7920    206.9412
- 2.0  2   n+_   sp_     1.7020    183.2952
- 2.0  2   n3m_  n3m_    1.3940    220.8000
- 2.0  2   n3m_  n4m_    1.3940    220.8000
- 2.0  2   n3m_  n=_     1.3670    274.4968
- 2.0  3   n3m_  n=_1    1.3670    274.4968
- 2.0  3   n3m_  n=_2    1.3670    274.4968
- 2.0  3   n3m_  n=_3    1.3670    274.4968
- 2.0  2   n3m_  n_      1.3670    221.6968
- 2.0  2   n3m_  na_     1.3940    220.8000
- 2.0  2   n3m_  np_     1.3670    274.4968
- 2.0  2   n3m_  o'_     1.3120    246.5760
- 2.0  2   n3m_  o_      1.3250    301.3500
- 2.0  2   n3m_  op_     1.3120    274.1760
- 2.0  2   n3m_  p_      1.6820    210.5400
- 2.0  2   n3m_  s'_     1.7020    205.7752
- 2.0  2   n3m_  s3e_    1.7320    206.9404
- 2.0  2   n3m_  s4e_    1.7320    206.9404
- 2.0  2   n3m_  s_      1.7320    206.9404
- 2.0  2   n3m_  si_     1.7920    204.4236
- 2.0  2   n3m_  sp_     1.7020    190.9752
- 2.0  2   n4m_  n4m_    1.3940    220.8000
- 2.0  2   n4m_  n=_     1.3670    274.4968
- 2.0  3   n4m_  n=_1    1.3670    274.4968
- 2.0  3   n4m_  n=_2    1.3670    274.4968
- 2.0  3   n4m_  n=_3    1.3670    274.4968
- 2.0  2   n4m_  n_      1.3670    221.6968
- 2.0  2   n4m_  na_     1.3940    220.8000
- 2.0  2   n4m_  np_     1.3670    274.4968
- 2.0  2   n4m_  o'_     1.3120    246.5760
- 2.0  2   n4m_  o_      1.3250    301.3500
- 2.0  2   n4m_  op_     1.3120    274.1760
- 2.0  2   n4m_  p_      1.6820    210.5400
- 2.0  2   n4m_  s'_     1.7020    205.7752
- 2.0  2   n4m_  s3e_    1.7320    206.9404
- 2.0  2   n4m_  s4e_    1.7320    206.9404
- 2.0  2   n4m_  s_      1.7320    206.9404
- 2.0  2   n4m_  si_     1.7920    204.4236
- 2.0  2   n4m_  sp_     1.7020    190.9752
- 2.0  2   n=_   n=_     1.2100    651.2000
- 2.0  2   n=_   n_      1.3400    272.8000
- 2.0  2   n=_   na_     1.3670    274.4968
- 2.0  2   n=_   np_     1.3400    325.6000
- 2.0  2   n=_   o'_     1.1600    575.8720
- 2.0  2   n=_   o_      1.2980    354.0632
- 2.0  2   n=_   op_     1.2850    319.9080
- 2.0  2   n=_   p_      1.6550    272.7524
- 2.0  2   n=_   s'_     1.5900    489.2400
- 2.0  2   n=_   s3e_    1.7050    263.4208
- 2.0  2   n=_   s4e_    1.7050    263.4208
- 2.0  2   n=_   s_      1.7050    263.4208
- 2.0  2   n=_   si_     1.7650    269.6064
- 2.0  2   n=_   sp_     1.6750    246.2844
- 2.0  3   n=_1  n=_1    1.3400    325.6000
- 2.0  3   n=_1  n=_2    1.3400    325.6000
- 2.0  3   n=_1  n=_3    1.2100    651.2000
- 2.0  3   n=_1  n_      1.3400    272.8000
- 2.0  3   n=_1  na_     1.3670    274.4968
- 2.0  3   n=_1  np_     1.3400    325.6000
- 2.0  3   n=_1  o'_     1.2850    292.3080
- 2.0  3   n=_1  o_      1.2980    354.0632
- 2.0  3   n=_1  op_     1.2850    319.9080
- 2.0  3   n=_1  p_      1.6550    272.7524
- 2.0  3   n=_1  s'_     1.6750    261.0844
- 2.0  3   n=_1  s3e_    1.7050    263.4208
- 2.0  3   n=_1  s4e_    1.7050    263.4208
- 2.0  3   n=_1  s_      1.7050    263.4208
- 2.0  3   n=_1  si_     1.7650    269.6064
- 2.0  3   n=_1  sp_     1.6750    246.2844
- 2.0  3   n=_2  n=_2    1.2760    488.0000
- 2.0  2   n=_2  n=_3    1.3400    325.6000
- 2.0  3   n=_2  n_      1.3400    272.8000
- 2.0  3   n=_2  na_     1.3670    274.4968
- 2.0  3   n=_2  np_     1.3400    325.6000
- 2.0  3   n=_2  o'_     1.2225    434.0900
- 2.0  3   n=_2  o_      1.2980    354.0632
- 2.0  3   n=_2  op_     1.2850    319.9080
- 2.0  3   n=_2  p_      1.6550    272.7524
- 2.0  3   n=_2  s'_     1.6325    375.1624
- 2.0  3   n=_2  s3e_    1.7050    263.4208
- 2.0  3   n=_2  s4e_    1.7050    263.4208
- 2.0  3   n=_2  s_      1.7050    263.4208
- 2.0  3   n=_2  si_     1.7650    269.6064
- 2.0  3   n=_2  sp_     1.6750    246.2844
- 2.0  3   n=_3  n=_3    1.2100    651.2000
- 2.0  3   n=_3  n_      1.3400    272.8000
- 2.0  3   n=_3  na_     1.3670    274.4968
- 2.0  3   n=_3  np_     1.3400    325.6000
- 2.0  3   n=_3  o'_     1.1600    575.8720
- 2.0  3   n=_3  o_      1.2980    354.0632
- 2.0  3   n=_3  op_     1.2850    319.9080
- 2.0  3   n=_3  p_      1.6550    272.7524
- 2.0  3   n=_3  s'_     1.5900    489.2400
- 2.0  3   n=_3  s3e_    1.7050    263.4208
- 2.0  3   n=_3  s4e_    1.7050    263.4208
- 2.0  2   n=_3  s_      1.7050    263.4208
- 2.0  3   n=_3  si_     1.7650    269.6064
- 2.0  2   n=_3  sp_     1.6750    246.2844
- 2.0  2   n_    n_      1.3400    220.0000
- 2.0  2   n_    na_     1.3670    221.6968
- 2.0  2   n_    np_     1.3400    272.8000
- 2.0  2   n_    o'_     1.2850    239.5080
- 2.0  2   n_    o_      1.2980    301.2632
- 2.0  2   n_    op_     1.2850    267.1080
- 2.0  2   n_    p_      1.6550    219.9524
- 2.0  2   n_    s'_     1.6750    208.2844
- 2.0  2   n_    s3e_    1.7050    210.6208
- 2.0  2   n_    s4e_    1.7050    210.6208
- 2.0  2   n_    s_      1.7050    210.6208
- 2.0  2   n_    si_     1.7650    216.8064
- 2.0  2   n_    sp_     1.6750    193.4844
- 2.0  2   na_   na_     1.3940    220.8000
- 2.0  2   na_   np_     1.3670    274.4968
- 2.0  2   na_   o'_     1.3120    246.5760
- 2.0  2   na_   o_      1.3250    301.3500
- 2.0  2   na_   op_     1.3120    274.1760
- 2.0  2   na_   p_      1.6820    210.5400
- 2.0  2   na_   s'_     1.7020    205.7752
- 2.0  2   na_   s3e_    1.7320    206.9404
- 2.0  2   na_   s4e_    1.7320    206.9404
- 2.0  2   na_   s_      1.7320    206.9404
- 2.0  2   na_   si_     1.7920    204.4236
- 2.0  2   na_   sp_     1.7020    190.9752
- 2.0  2   np_   np_     1.3400    408.0000
- 2.0  2   np_   o'_     1.2850    292.3080
- 2.0  2   np_   o_      1.2980    354.0632
- 2.0  2   np_   op_     1.2850    319.9080
- 2.0  2   np_   p_      1.6550    272.7524
- 2.0  2   np_   s'_     1.6750    261.0844
- 2.0  2   np_   s3e_    1.7050    263.4208
- 2.0  2   np_   s4e_    1.7050    263.4208
- 2.0  2   np_   s_      1.7050    263.4208
- 2.0  2   np_   si_     1.7650    269.6064
- 2.0  2   np_   sp_     1.6750    246.2844
- 2.0  2   nt_   nt_     1.0976   1632.4955
- 2.0  2   nz_   nz_     1.0976   1632.4955
- 2.0  2   o'_   o'_     1.1100    484.8000
- 2.0  2   o'_   o_      1.2430    323.1720
- 2.0  2   o'_   op_     1.2300    272.4000
- 2.0  2   o'_   p_      1.4800    524.0000
- 2.0  2   o'_   s'_     1.5400    421.5188
- 2.0  2   o'_   s3e_    1.6500    239.5744
- 2.0  2   o'_   s4e_    1.6500    239.5744
- 2.0  2   o'_   s_      1.5900    360.4188
- 2.0  2   o'_   si_     1.6500    454.7464
- 2.0  2   o'_   sp_     1.5600    341.2736
- 2.0  2   o-_   p_      1.4800    428.0000
- 2.0  2   o_    o_      1.2080    833.6868
- 2.0  2   o_    op_     1.2430    350.7720
- 2.0  2   o_    p_      1.6100    245.2000
- 2.0  2   o_    s'_     1.6330    286.7584
- 2.0  2   o_    s3e_    1.6930    288.0848
- 2.0  2   o_    s4e_    1.6930    288.0848
- 2.0  2   o_    s_      1.6930    288.0848
- 2.0  2   o_    si_     1.6650    392.8000
- 2.0  2   o_    sp_     1.6330    271.9584
- 2.0  2   op_   op_     1.2300    300.0000
- 2.0  2   op_   p_      1.6300    286.0904
- 2.0  2   op_   s'_     1.6200    262.9744
- 2.0  2   op_   s3e_    1.6800    266.7748
- 2.0  2   op_   s4e_    1.6800    266.7748
- 2.0  2   op_   s_      1.6800    266.7748
- 2.0  2   op_   si      1.5870    292.2400
- 2.0  2   op_   sp_     1.6500    247.8440
- 2.0  2   p_    p_      1.9700    176.0000
- 2.0  2   p_    s'_     1.9700    255.2524
- 2.0  2   p_    s-_     1.9800    210.9800
- 2.0  2   p_    s3e_    2.0200    186.8792
- 2.0  2   p_    s4e_    2.0200    186.8792
- 2.0  2   p_    s_      2.0200    186.8792
- 2.0  2   p_    si_     1.9170    168.2072
- 2.0  2   p_    sp_     1.9900    175.1796
- 2.0  2   s'_   s'_     1.9700    320.0000
- 2.0  2   s'_   s3e_    2.0400    189.9260
- 2.0  2   s'_   s4e_    2.0400    189.9260
- 2.0  2   s'_   s_      2.0400    189.9260
- 2.0  2   s'_   si_     2.0800    247.5744
- 2.0  2   s'_   sp_     1.9900    240.0000
- 2.0  2   s3e_  s3e_    2.0000    180.0000
- 2.0  2   s3e_  s4e_    2.0000    180.0000
- 2.0  2   s3e_  s_      2.1000    160.0000
- 2.0  2   s3e_  si_     2.1300    177.2928
- 2.0  2   s3e_  sp_     2.0400    175.1260
- 2.0  2   s4e_  s4e_    2.0000    180.0000
- 2.0  2   s4e_  s_      2.1000    160.0000
- 2.0  2   s4e_  si_     2.1300    177.2928
- 2.0  2   s4e_  sp_     2.0400    175.1260
- 2.0  2   s_    s_      2.0547    180.0000
- 2.0  2   s_    si_     2.1300    177.2928
- 2.0  2   s_    sp_     2.0400    175.1260
- 2.0  2   si_   si_     2.1900    144.0000
- 2.0  2   si_   sp_     2.1000    167.4260
- 2.0  2   sp_   sp_     2.0100    160.0000
-
-
-#quartic_bond         cff91
-
-> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4
-
-!Ver Ref    I     J       R0         K2          K3          K4
-!--- ---  ----- -----  -------    --------    --------    --------
- 3.0 10   az    oah     1.6987    330.3950   -600.3590    662.1600
- 3.0 10   az    oas     1.6614    378.8170   -590.1830    419.2000
- 3.0 10   az    ob      2.2643    131.8700    462.6760    650.2020
- 2.1  8   br    c       1.9390    151.1370      0.0000      0.0000
- 2.1  8   c     c       1.5300    299.6700   -501.7700    679.8100
- 1.0  1   c     c       1.5300    299.6700   -501.7700    679.8100
- 1.0  1   c     c-      1.5483    253.0800   -449.0300    457.3200
- 1.0  1   c     c=      1.5060    312.3517   -582.1861    339.8971
- 1.0  1   c     c=1     1.5060    312.3517   -582.1861    339.8971
- 1.0  1   c     c=2     1.5060    312.3517   -582.1861    339.8971
- 2.1  8   c     c_0     1.5140    312.3719   -465.8290    473.8300
- 1.0  1   c     c_1     1.5202    253.7067   -423.0370    396.9000
- 2.1  8   c     cl      1.7900    194.3190      0.0000      0.0000
- 1.0  1   c     cp      1.5010    321.9021   -521.8208    572.1628
- 2.1  8   c     f       1.3900    403.0320      0.0000      0.0000
- 2.1  8   c     h       1.1010    345.0000   -691.8900    844.6000
- 1.0  1   c     h       1.1010    341.0000   -691.8900    844.6000
- 1.0  1   c     n       1.4520    327.1657   -547.8990    526.5000
- 1.0  1   c     n+      1.5185    293.1700   -603.7882    629.6900
- 1.1  1   c     n=      1.4750    336.0000      0.0000      0.0000
- 1.1  1   c     n=1     1.4750    336.0000      0.0000      0.0000
- 1.1  1   c     n=2     1.4750    336.0000      0.0000      0.0000
- 2.1  7   c     n_2     1.4632    319.1593   -586.3243    961.4143
- 1.0  1   c     na      1.4570    365.8052   -699.6368    998.4842
- 1.0  1   c     nr      1.4695    340.2400   -589.4800    854.5300
- 1.0  1   c     o       1.4200    400.3954   -835.1951   1313.0142
- 2.2  7   c     o_2     1.4300    326.7273   -608.5306    689.0333
- 2.1  6   c     o_2     1.4457    326.7273   -608.5306    689.0333
- 2.0  5   c     oz      1.4457    326.7273   -608.5306    689.0333
- 1.0  1   c     s       1.8230    225.2768   -327.7057    488.9722
- 2.2  9   c     si      1.8995    189.6536   -279.4210    307.5135
- 1.0  4   c     sio     1.9073    157.0049   -237.7023    356.0328
- 1.0  1   c+    nr      1.3834    380.4600   -814.4300   1153.3000
- 1.0  1   c-    h       1.1331    241.0600   -574.7800    853.7500
- 1.0  1   c-    o-      1.2339    711.3500  -1543.9000   1858.6000
- 1.0  1   c=    c=      1.3521    545.2663  -1005.6330   1225.7415
- 3.1 12   c=    c=1     1.3400    543.9900  -1238.2025   1644.0282
- 1.0  1   c=    c=1     1.3521    545.2663  -1005.6330   1225.7415
- 1.0  1   c=    c=2     1.3521    545.2663  -1005.6330   1225.7415
- 3.1 12   c=    c_1     1.4600    270.1200   -433.2519    405.3601
- 1.0  1   c=    h       1.0883    365.7679   -725.5404    781.6621
- 3.1 12   c=    n_2     1.3600    380.8100   -725.2168    805.6459
- 3.1 12   c=1   c=2     1.4400    304.9700   -519.7458    516.7039
- 1.0  1   c=1   h       1.0883    365.7679   -725.5404    781.6621
- 3.1 12   c=2   c=2     1.3400    543.9900  -1238.2025   1644.0282
- 3.1 12   c=2   c_1     1.4600    270.1200   -433.2519    405.3601
- 1.0  1   c=2   h       1.0883    365.7679   -725.5404    781.6621
- 2.1  8   c=2   o=      1.1600   1112.0000      0.0000      0.0000
- 2.1  8   c=2   s'      1.5526    567.3600      0.0000      0.0000
- 2.1  8   c_0   cp      1.4890    339.3574   -655.7236    670.2362
- 2.1  8   c_0   h       1.1220    304.8631   -623.3705    700.2828
- 2.1  8   c_0   o_1     1.2160    823.7948  -1878.7940   2303.5311
- 2.1  6   c_1   cp      1.4890    339.3574   -655.7236    670.2362
- 1.0  1   c_1   h       1.1110    325.5717   -632.1990    726.0003
- 1.0  1   c_1   n       1.4160    359.1591   -558.4730   1146.3810
- 2.1  8   c_1   n_2     1.3660    390.6783   -768.3798    923.2418
- 1.0  1   c_1   o       1.3649    368.7309   -832.4784   1274.0231
- 2.1  6   c_1   o_1     1.2020    851.1403  -1918.4882   2160.7659
- 1.0  1   c_1   o_1     1.2195    820.7018  -1875.1000   2303.7600
- 2.1  6   c_1   o_2     1.3683    367.1481   -794.7908   1055.2319
- 2.1  7   c_2   n_2     1.3580    440.6783   -828.3798   1423.2418
- 2.1  7   c_2   o_1     1.2063    854.2903  -1922.3407   2101.6824
- 2.1  7   c_2   o_2     1.3598    391.3310   -788.5655   1212.3812
- 3.1 12   cl    p=      2.0378    158.7770   -239.1290    210.0844
- 2.1  8   cp    cp      1.4170    470.8361   -627.6179   1327.6345
- 2.0  5   cp    cp      1.3823    476.2720   -869.7532   1281.3640
- 1.0  1   cp    cp      1.4314    356.0904   -627.6179   1327.6345
- 2.1  8   cp    h       1.0982    372.8251   -803.4526    894.3173
- 2.0  5   cp    h       1.0731    374.9058   -799.8437    899.9151
- 2.1  7   cp    n_2     1.4390    344.0452   -652.1208   1022.2242
- 1.0  1   cp    nh      1.3749    477.5202   -848.5592   1022.3909
- 1.0  1   cp    nn      1.3912    447.0438   -784.5346    886.1671
- 1.0  1   cp    np      1.3485    508.8587   -977.6914   1772.5134
- 1.0  1   cp    o       1.3768    428.8798   -738.2351   1114.9655
- 2.1  6   cp    o_2     1.4098    387.9119   -715.9186    660.2442
- 1.0  1   cp    op      1.3597    547.5169   -834.0665    544.3090
- 2.0  5   cp    oz      1.3828    387.9119   -715.9186    660.2442
- 3.1 12   cp    p=      1.7886    197.7015   -332.2507    325.7157
- 2.2  9   cp    si      1.8634    233.2433   -276.8692    161.6659
- 1.0  1   cp    sp      1.7053    364.2568   -457.7758    291.1498
- 1.1  2   cr    n=      1.2600    560.0000      0.0000      0.0000
- 1.1  1   cr    n=1     1.2600    560.0000      0.0000      0.0000
- 1.1  1   cr    n=2     1.2600    560.0000      0.0000      0.0000
- 1.1  2   cr    nr      1.3200    388.0000      0.0000      0.0000
- 2.0  5   cz    oo      1.1953    854.2903  -1922.3407   2301.6824
- 2.0  5   cz    oz      1.3398    391.3310   -788.5655   1212.3812
- 1.0  4   f     f       1.4200    330.3795   -647.0052    760.1593
- 1.0  4   f     h*      0.9170    695.3795  -1736.0052   2430.1593
- 3.1 12   f     p=      1.5632    379.1441   -882.3835   1197.9185
- 2.1  8   h     h       0.7414    414.0000      0.0000      0.0000
- 3.1 12   h     p=      1.3861    285.2043   -575.6851    677.8456
- 1.0  1   h     s       1.3261    275.1123   -531.3181    562.9630
- 2.2  9   h     si      1.4783    202.7798   -305.3603    280.2685
- 1.0  4   h     sio     1.4802    187.1010   -280.7306    258.8998
- 1.0  1   h*    n       1.0100    462.7500  -1053.6300   1545.7570
- 3.1 12   h*    n=      1.0025    540.1120  -1500.2952   2431.0081
- 1.0  1   h*    na      1.0060    466.7400  -1073.6018   1251.1056
- 1.0  1   h*    nh      1.0053    463.9230  -1050.8070   1284.7262
- 1.0  1   h*    nn      1.0012    465.8608  -1066.2360   1496.5647
- 1.0  1   h*    nr      1.0023    462.3900  -1044.6000   1468.7000
- 1.0  1   h*    o       0.9650    532.5062  -1282.9050   2004.7658
- 1.2  3   h*    o*      0.9700    563.2800  -1428.2200   1902.1200
- 1.0  4   h*    osi     0.9494    540.3633  -1311.8663   2132.4446
- 1.0  1   h+    n+      1.0119    448.6300   -963.1917   1248.4000
- 3.0 10   hb    ob      0.9513    665.5370  -1616.9700   2259.4700
- 1.1  2   hi    nh      1.0053    463.9230  -1050.8070   1284.7262
- 2.1  7   hn2   n_2     0.9959    495.8294  -1092.7239   1441.1290
- 2.1  6   ho2   o_2     0.9520    534.2994  -1287.1937   1889.1396
- 2.0  5   ho2   oz      0.9520    534.2994  -1287.1937   1889.1396
- 3.0 10   hoa   oah     0.9421    719.2330  -1606.4200   2199.7200
- 3.0 10   hos   osh     0.9457    702.8730  -1531.8700   1814.8300
- 3.1 12   n     p=      1.6580    329.1660   -713.7949    902.9188
- 3.1 12   n=    p=      1.5880    429.1660   -751.4047    767.4308
- 1.0  1   nh    np      1.3204    646.7598  -1639.8800   6799.7099
- 1.0  1   np    np      1.3121    513.0111   -873.6366   1634.3437
- 2.1  8   nz    nz      1.0977   1652.4000      0.0000      0.0000
- 3.1 12   o     p=      1.6090    333.0981   -726.6232    924.6198
- 2.1  8   o=    o=      1.2074    847.4400      0.0000      0.0000
- 2.1  8   o=    s'      1.4308    743.7600      0.0000      0.0000
- 3.0 10   oas   sz      1.5923    392.6680  -1004.4800   3452.8601
- 3.0 10   ob    sz      1.6446    393.6690   -989.8420   1461.9800
- 3.0 10   osh   sz      1.6125    420.0240   -845.6110   1438.6300
- 1.0  4   osi   sio     1.6562    306.1232   -517.3424    673.7067
- 3.0 10   oss   sz      1.6155    325.4430   -943.3640   1454.6700
- 1.0  1   s     s       2.0559    197.6560   -196.1366    644.4103
- 2.2  9   si    si      2.3384    114.2164   -140.4212     80.7084
-
-
-#quadratic_angle      cff91_auto
-
-> E = K2 * (Theta - Theta0)^2
-
-!Ver Ref    I     J     K      Theta0       K2
-!--- ---  ----- ----- -----   --------   -------
- 2.0  2   *     c'_   *       120.0000    65.0000
- 2.0  2   *1    c'_   si_     120.0000    34.6000
- 2.0  2   *2    c'_   h_      110.0000    55.0000
- 2.0  2   *3    c'_   f_      120.0000    99.0000
- 2.0  2   *4    c'_   s'_     123.0000    80.0000
- 2.0  2   *5    c'_   s3e_    120.0000    40.0000
- 2.0  2   *5    c'_   s4e_    120.0000    40.0000
- 2.0  2   *5    c'_   s_      120.0000    40.0000
- 2.0  2   *6    c'_   o'_     120.0000    68.0000
- 2.0  2   *7    c'_   o_      110.0000   122.0000
- 2.0  2   *8    c'_   n3m_    120.0000    53.5000
- 2.0  2   *8    c'_   n4m_    120.0000    53.5000
- 2.0  2   *8    c'_   n_      120.0000    53.5000
- 2.0  2   *9    c'_   c3m_    120.0000    40.0000
- 2.0  2   *9    c'_   c4m_    120.0000    40.0000
- 2.0  2   *9    c'_   c_      120.0000    40.0000
- 2.0  2   c_    c'_   c_      115.0000    40.0000
- 2.0  2   c_    c'_   n3m_    114.0000    82.0000
- 2.0  2   c_    c'_   n4m_    114.0000    82.0000
- 2.0  2   c_    c'_   n_      114.0000    82.0000
- 2.0  2   h_    c'_   h_      117.0200    26.3900
- 2.0  2   h_    c'_   o'_     120.0000    55.0000
- 2.0  2   n3m_  c'_   o'_     125.0000   145.0000
- 2.0  2   n4m_  c'_   o'_     123.0000   145.0000
- 2.0  2   n_    c'_   n_      120.0000   102.0000
- 2.0  2   n_    c'_   o'_     123.0000   145.0000
- 2.0  2   o'_   c'_   o_      123.0000   145.0000
- 2.0  2   *     c3m_  *       109.5000    60.0000
- 2.0  2   *1    c3m_  si_     112.3000    34.6000
- 2.0  2   *2    c3m_  h_      109.5000    44.0000
- 2.0  2   *3    c3m_  f_      107.8000    95.0000
- 2.0  2   *4    c3m_  s'_     109.5000    62.0000
- 2.0  2   *4    c3m_  s3e_    109.5000    62.0000
- 2.0  2   *4    c3m_  s4e_    109.5000    62.0000
- 2.0  2   *4    c3m_  s_      109.5000    62.0000
- 2.0  2   *5    c3m_  o'_     109.5000    70.0000
- 2.0  2   *5    c3m_  o3e_    109.5000    70.0000
- 2.0  2   *5    c3m_  o4e_    109.5000    70.0000
- 2.0  2   *5    c3m_  o_      109.5000    70.0000
- 2.0  2   *6    c3m_  n3m_    109.5000    50.0000
- 2.0  2   *6    c3m_  n4m_    109.5000    50.0000
- 2.0  2   *6    c3m_  n_      109.5000    50.0000
- 2.0  2   *7    c3m_  c3m_    109.5000    46.0000
- 2.0  2   *7    c3m_  c4m_    109.5000    46.0000
- 2.0  2   *7    c3m_  c_      109.5000    46.0000
- 2.0  2   c3m_  c3m_  c3m_     60.0000    46.0000
- 2.0  2   c3m_  c3m_  n3m_     60.0000    50.0000
- 2.0  2   c3m_  c3m_  n_      112.0000    50.0000
- 2.0  2   c3m_  c3m_  o3e_     60.0000    70.0000
- 2.0  2   c3m_  c3m_  s3e_     60.0000    62.0000
- 2.0  2   c4m_  c3m_  n_      112.0000    50.0000
- 2.0  2   c_    c3m_  n_      112.0000    50.0000
- 2.0  2   f_    c3m_  h_      107.1000    62.0000
- 2.0  2   n3m_  c3m_  n3m_     60.0000    50.0000
- 2.0  2   s3e_  c3m_  s3e_     60.0000    62.0000
- 2.0  2   *     c4m_  *       109.5000    60.0000
- 2.0  2   *1    c4m_  si_     112.3000    34.6000
- 2.0  2   *2    c4m_  h_      109.5000    44.0000
- 2.0  2   *3    c4m_  f_      107.8000    95.0000
- 2.0  2   *4    c4m_  s'_     109.5000    62.0000
- 2.0  2   *4    c4m_  s3e_    109.5000    62.0000
- 2.0  2   *4    c4m_  s4e_    109.5000    62.0000
- 2.0  2   *4    c4m_  s_      109.5000    62.0000
- 2.0  2   *5    c4m_  o'_     109.5000    70.0000
- 2.0  2   *5    c4m_  o3e_    109.5000    70.0000
- 2.0  2   *5    c4m_  o4e_    109.5000    70.0000
- 2.0  2   *5    c4m_  o_      109.5000    70.0000
- 2.0  2   *6    c4m_  n3m_    109.5000    50.0000
- 2.0  2   *6    c4m_  n4m_    109.5000    50.0000
- 2.0  2   *6    c4m_  n_      109.5000    50.0000
- 2.0  2   *7    c4m_  c3m_    109.5000    46.0000
- 2.0  2   *7    c4m_  c4m_    109.5000    46.0000
- 2.0  2   *7    c4m_  c_      109.5000    46.0000
- 2.0  2   c3m_  c4m_  n_      112.0000    50.0000
- 2.0  2   c4m_  c4m_  c4m_     95.0000    46.0000
- 2.0  2   c4m_  c4m_  n4m_     88.3400    50.0000
- 2.0  2   c4m_  c4m_  n_      112.0000    50.0000
- 2.0  2   c4m_  c4m_  o4e_     91.8400    70.0000
- 2.0  2   c4m_  c4m_  o_      121.0000    46.0000
- 2.0  2   c4m_  c4m_  s4e_     94.5900    62.0000
- 2.0  2   c_    c4m_  n_      112.0000    50.0000
- 2.0  2   f_    c4m_  h_      107.1000    62.0000
- 2.0  2   n4m_  c4m_  n4m_     88.4000    50.0000
- 2.0  2   n4m_  c4m_  o4m_     90.0000    70.0000
- 2.0  2   n4m_  c4m_  s4m_     89.0000    62.0000
- 2.0  2   o4e_  c4m_  o4e_     90.0000    70.0000
- 2.0  2   o4e_  c4m_  s4e_     89.0000    70.0000
- 2.0  2   s4e_  c4m_  s4e_     91.0000    62.0000
- 2.0  2   *     c=_   *       120.0000    60.0000
- 2.0  2   *1    c=_   si_     120.0000    34.6000
- 2.0  2   *2    c=_   h_      120.0000    37.5000
- 2.0  2   *3    c=_   f_      120.0000    96.0000
- 2.0  2   *4    c=_   s'_     120.0000    40.0000
- 2.0  2   *4    c=_   s3e_    120.0000    40.0000
- 2.0  2   *4    c=_   s4e_    120.0000    40.0000
- 2.0  2   *4    c=_   s_      120.0000    40.0000
- 2.0  2   *5    c=_   o'_     120.0000    68.0000
- 2.0  2   *5    c=_   o_      120.0000    68.0000
- 2.0  2   *6    c=_   n3m_    120.0000    90.0000
- 2.0  2   *6    c=_   n4m_    120.0000    90.0000
- 2.0  2   *6    c=_   n_      120.0000    90.0000
- 2.0  2   *7    c=_   c3m_    120.0000    36.2000
- 2.0  2   *7    c=_   c4m_    120.0000    36.2000
- 2.0  2   *7    c=_   c_      120.0000    36.2000
- 2.0  2   *     c_    *       109.5000    60.0000
- 2.0  2   *1    c_    si_     112.3000    34.6000
- 2.0  2   *2    c_    h_      109.5000    44.0000
- 2.0  2   *3    c_    f_      107.8000    95.0000
- 2.0  2   *4    c_    s'_     109.5000    62.0000
- 2.0  2   *4    c_    s3m_    109.5000    62.0000
- 2.0  2   *4    c_    s4m_    109.5000    62.0000
- 2.0  2   *4    c_    s_      109.5000    62.0000
- 2.0  2   *5    c_    o_      109.5000    70.0000
- 2.0  2   *6    c_    n3m_    109.5000    50.0000
- 2.0  2   *6    c_    n4m_    109.5000    50.0000
- 2.0  2   *6    c_    n_      109.5000    50.0000
- 2.0  2   *7    c_    c3m_    109.5000    46.0000
- 2.0  2   *7    c_    c4m_    109.5000    46.0000
- 2.0  2   *7    c_    c_      109.5000    46.0000
- 2.0  2   c3m_  c_    n_      114.0000    50.0000
- 2.0  2   c4m_  c_    n_      114.0000    50.0000
- 2.0  2   c_    c_    n3m_    114.0000    50.0000
- 2.0  2   c_    c_    n4m_    114.0000    50.0000
- 2.0  2   c_    c_    n_      114.0000    50.0000
- 2.0  2   c_    c_    o_      110.5000    46.0000
- 2.0  2   c_    c_    s_      115.0000    46.0000
- 2.0  2   f_    c_    h_      107.1000    62.0000
- 2.0  2   *     cp_   *       120.0000    65.0000
- 2.0  2   *1    cp_   si_     120.0000    34.6000
- 2.0  2   *2    cp_   h_      120.0000    37.0000
- 2.0  2   *3    cp_   f_      120.0000    99.0000
- 2.0  2   *4    cp_   s'_     120.0000    60.0000
- 2.0  2   *4    cp_   s3e_    120.0000    89.0000
- 2.0  2   *4    cp_   s4e_    120.0000    89.0000
- 2.0  2   *4    cp_   s_      120.0000    89.0000
- 2.0  2   *5    cp_   o'_     120.0000    60.0000
- 2.0  2   *5    cp_   o_      120.0000    60.0000
- 2.0  2   *6    cp_   n3m_    120.0000   102.0000
- 2.0  2   *6    cp_   n4m_    120.0000   102.0000
- 2.0  2   *6    cp_   n_      120.0000   102.0000
- 2.0  2   *7    cp_   c3m_    120.0000    80.0000
- 2.0  2   *7    cp_   c4m_    120.0000    80.0000
- 2.0  2   *7    cp_   c_      120.0000    80.0000
- 2.0  2   c_    cp_   s_      114.0000    89.0000
- 2.0  2   *     ct_   *       180.0000   200.0000
- 2.0  2   *     n3m_  *       109.0000    80.0000
- 2.0  2   *1    n3m_  si_     109.0000    41.6000
- 2.0  2   *2    n3m_  f_      109.0000    80.0000
- 2.0  2   *3    n3m_  h_      110.0000    41.6000
- 2.0  2   *4    n3m_  s'_     114.0000    80.0000
- 2.0  2   *5    n3m_  s3e_    109.0000    80.0000
- 2.0  2   *5    n3m_  s4e_    109.0000    80.0000
- 2.0  2   *5    n3m_  s_      109.0000    80.0000
- 2.0  2   *6    n3m_  o'_     114.0000    80.0000
- 2.0  2   *7    n3m_  o_      109.0000    80.0000
- 2.0  2   *8    n3m_  n3m_    109.0000    80.0000
- 2.0  2   *8    n3m_  n4m_    109.0000    80.0000
- 2.0  2   *8    n3m_  n_      109.0000    80.0000
- 2.0  2   *9    n3m_  c_      114.0000    80.0000
- 2.0  2   c3m_  n3m_  c3m_     60.0000    80.0000
- 2.0  2   c3m_  n3m_  c_      113.0000    80.0000
- 2.0  2   c3m_  n3m_  h_      110.0000    41.6000
- 2.0  2   *     n4m_  *       109.0000    80.0000
- 2.0  2   *1    n4m_  si_     109.0000    41.6000
- 2.0  2   *2    n4m_  f_      109.0000    80.0000
- 2.0  2   *3    n4m_  h_      110.0000    41.6000
- 2.0  2   *4    n4m_  s'_     114.0000    80.0000
- 2.0  2   *5    n4m_  s3e_    109.0000    80.0000
- 2.0  2   *5    n4m_  s4e_    109.0000    80.0000
- 2.0  2   *5    n4m_  s_      109.0000    80.0000
- 2.0  2   *6    n4m_  o'_     114.0000    80.0000
- 2.0  2   *7    n4m_  o_      109.0000    80.0000
- 2.0  2   *8    n4m_  n3m_    109.0000    80.0000
- 2.0  2   *8    n4m_  n4m_    109.0000    80.0000
- 2.0  2   *8    n4m_  n_      109.0000    80.0000
- 2.0  2   *9    n4m_  c_      110.0000    80.0000
- 2.0  2   c4m_  n4m_  c4m_     91.3800    80.0000
- 2.0  2   c4m_  n4m_  h_      110.0000    41.6000
- 2.0  2   *     n_    *       120.0000    50.0000
- 2.0  2   *1    n_    si_     120.0000    35.0000
- 2.0  2   *2    n_    f_      120.0000    50.0000
- 2.0  2   *3    n_    h_      122.0000    35.0000
- 2.0  2   *4    n_    s'_     120.0000    70.0000
- 2.0  2   *5    n_    s3e_    120.0000    50.0000
- 2.0  2   *5    n_    s4e_    120.0000    50.0000
- 2.0  2   *5    n_    s_      120.0000    50.0000
- 2.0  2   *6    n_    o'_     120.0000    80.0000
- 2.0  2   *7    n_    o_      120.0000    50.0000
- 2.0  2   *8    n_    n_      120.0000    50.0000
- 2.0  2   *9    n_    c3m_    120.0000    50.0000
- 2.0  2   *9    n_    c4m_    120.0000    50.0000
- 2.0  2   *9    n_    c_      120.0000    50.0000
- 2.0  2   *     na_   *       109.0000    80.0000
- 2.0  2   *1    na_   si_     109.0000    41.6000
- 2.0  2   *2    na_   f_      109.0000    80.0000
- 2.0  2   *3    na_   h_      110.0000    41.6000
- 2.0  2   *4    na_   s'_     114.0000    80.0000
- 2.0  2   *5    na_   s3e_    109.0000    80.0000
- 2.0  2   *5    na_   s4e_    109.0000    80.0000
- 2.0  2   *5    na_   s_      109.0000    80.0000
- 2.0  2   *6    na_   o'_     114.0000    80.0000
- 2.0  2   *7    na_   o_      109.0000    80.0000
- 2.0  2   *8    na_   n3m_    109.0000    80.0000
- 2.0  2   *8    na_   n4m_    109.0000    80.0000
- 2.0  2   *8    na_   n_      109.0000    80.0000
- 2.0  2   *9    na_   c3m_    109.0000    80.0000
- 2.0  2   *9    na_   c4m_    109.0000    80.0000
- 2.0  2   *9    na_   c_      109.0000    80.0000
- 2.0  2   *     np_   *       120.0000    75.0000
- 2.0  2   *1    np_   si_     120.0000    27.5000
- 2.0  2   *2    np_   f_      120.0000    75.0000
- 2.0  2   *3    np_   h_      120.0000    27.5000
- 2.0  2   *4    np_   s'_     120.0000    75.0000
- 2.0  2   *4    np_   s3e_    120.0000    75.0000
- 2.0  2   *4    np_   s4e_    120.0000    75.0000
- 2.0  2   *4    np_   s_      120.0000    75.0000
- 2.0  2   *5    np_   o'_     120.0000    75.0000
- 2.0  2   *5    np_   o_      120.0000    75.0000
- 2.0  2   *6    np_   n_      120.0000    75.0000
- 2.0  2   *7    np_   c3m_    120.0000    75.0000
- 2.0  2   *7    np_   c4m_    120.0000    75.0000
- 2.0  2   *7    np_   c_      120.0000    75.0000
- 2.0  2   *     nt_   *       180.0000    50.0000
- 2.0  2   h_    o*_   h_      104.5000    50.0000
- 2.0  2   c3m_  o3e_  c3m_     58.9580    60.0000
- 2.0  2   c4m_  o4e_  c4m_     91.7370    60.0000
- 2.0  2   *     o_    *       109.5000    60.0000
- 2.0  2   *1    o_    si_     124.1000    56.4000
- 2.0  2   *2    o_    h_      109.0000    58.5000
- 2.0  2   *3    o_    f_      109.5000    60.0000
- 2.0  2   *4    o_    s'_     109.5000    60.0000
- 2.0  2   *4    o_    s3e_    109.5000    60.0000
- 2.0  2   *4    o_    s4e_    109.5000    60.0000
- 2.0  2   *4    o_    s_      109.5000    60.0000
- 2.0  2   *5    o_    o'_     109.5000    60.0000
- 2.0  2   *5    o_    o_      109.5000    60.0000
- 2.0  2   *6    o_    n3m_    120.0000    72.0000
- 2.0  2   *6    o_    n4m_    120.0010    72.0000
- 2.0  2   *6    o_    n_      120.0000    72.0000
- 2.0  2   *7    o_    c3m_    109.5000    60.0000
- 2.0  2   *7    o_    c4m_    109.5000    60.0000
- 2.0  2   *7    o_    c_      109.5000    60.0000
- 2.0  2   si    o_    si_     149.8000    31.1000
- 2.0  2   *     op_   *       108.0000    75.0000
- 2.0  2   *1    op_   si_     106.0000    27.5000
- 2.0  2   *     p_    *       109.5000    45.0000
- 2.0  2   *1    p_    si_     109.5000    30.0000
- 2.0  2   *2    p_    h_      109.5000    45.0000
- 2.0  2   *3    p_    f_      109.5000    45.0000
- 2.0  2   *4    p_    s'_     120.0000   100.0000
- 2.0  2   *5    p_    s_      109.5000    45.0000
- 2.0  2   *6    p_    o'_     120.0000   110.0000
- 2.0  2   *7    p_    o_      109.5000    45.0000
- 2.0  2   *8    p_    n_      109.5000    45.0000
- 2.0  2   *9    p_    c3m_    109.5000    45.0000
- 2.0  2   *9    p_    c4m_    109.5000    45.0000
- 2.0  2   *9    p_    c_      109.5000    45.0000
- 2.0  2   *     s3e_  *       109.5000    75.0000
- 2.0  2   *1    s3e_  si_     109.5000    48.0000
- 2.0  2   *2    s3e_  h_      112.0000    31.8000
- 2.0  2   *3    s3e_  f_      109.5000    75.0000
- 2.0  2   *4    s3e_  s'_     109.5000    75.0000
- 2.0  2   *4    s3e_  s3e_    103.5000    75.0000
- 2.0  2   *4    s3e_  s4e_    103.5000    75.0000
- 2.0  2   *4    s3e_  s_      109.5000    75.0000
- 2.0  2   *5    s3e_  o'_     113.1000    42.3000
- 2.0  2   *5    s3e_  o_      113.1000    42.3000
- 2.0  2   *6    s3e_  n3m_    113.1000    42.3000
- 2.0  2   *6    s3e_  n4m_    113.1000    42.3000
- 2.0  2   *6    s3e_  n_      113.1000    42.3000
- 2.0  2   *7    s3e_  c3m_     99.0000    58.0000
- 2.0  2   *7    s3e_  c4m_     99.0000    58.0000
- 2.0  2   *7    s3e_  c_       99.0000    58.0000
- 2.0  2   c3m_  s3e_  c3m_     44.5000    58.0000
- 2.0  2   *     s4e_  *       109.5000    75.0000
- 2.0  2   *1    s4e_  si_     109.5000    48.0000
- 2.0  2   *2    s4e_  h_      112.0000    31.8000
- 2.0  2   *3    s4e_  f_      109.5000    75.0000
- 2.0  2   *4    s4e_  s'_     109.5000    75.0000
- 2.0  2   *4    s4e_  s3e_    103.5000    75.0000
- 2.0  2   *4    s4e_  s4e_    103.5000    75.0000
- 2.0  2   *4    s4e_  s_      109.5000    75.0000
- 2.0  2   *5    s4e_  o'_     113.1000    42.3000
- 2.0  2   *5    s4e_  o_      113.1000    42.3000
- 2.0  2   *6    s4e_  n3m_    113.1000    42.3000
- 2.0  2   *6    s4e_  n4m_    113.1000    42.3000
- 2.0  2   *6    s4e_  n_      113.1000    42.3000
- 2.0  2   *7    s4e_  c3m_     99.0000    58.0000
- 2.0  2   *7    s4e_  c4m_     99.0000    58.0000
- 2.0  2   *7    s4e_  c_       99.0000    58.0000
- 2.0  2   c4m_  s4e_  c4m_     85.9200    58.0000
- 2.0  2   *     s_    *       109.5000    50.0000
- 2.0  2   *1    s_    si_     109.5000    48.0000
- 2.0  2   *2    s_    h_      112.0000    31.8000
- 2.0  2   *3    s_    f_      109.5000    75.0000
- 2.0  2   *4    s_    s'_     109.5000    75.0000
- 2.0  2   *4    s_    s3e_    103.5000    75.0000
- 2.0  2   *4    s_    s4e_    103.5000    75.0000
- 2.0  2   *4    s_    s_      103.5000    75.0000
- 2.0  2   *5    s_    o'_     113.1000    42.3000
- 2.0  2   *5    s_    o_      113.1000    42.3000
- 2.0  2   *6    s_    n3m_    113.1000    42.3000
- 2.0  2   *6    s_    n4m_    113.1000    42.3000
- 2.0  2   *6    s_    n_      113.1000    42.3000
- 2.0  2   *7    s_    c3m_     99.0000    58.0000
- 2.0  2   *7    s_    c4m_     99.0000    58.0000
- 2.0  2   *7    s_    c_      102.0000    58.0000
- 2.0  2   *     si_   *       113.5000    44.4000
- 2.0  2   *1    si_   si_     113.4000    33.3000
- 2.0  2   *2    si_   h_      112.0000    31.8000
- 2.0  2   *3    si_   f_      117.3000    44.1000
- 2.0  2   *4    si_   s_      113.1000    42.3000
- 2.0  2   *5    si_   o_      113.1000    42.3000
- 2.0  2   *6    si_   n_      113.5000    44.4000
- 2.0  2   *7    si_   c3m_    113.5000    44.4000
- 2.0  2   *7    si_   c4m_    113.5000    44.4000
- 2.0  2   *7    si_   c_      113.5000    44.4000
- 2.0  2   *     sp_   *        92.5670   120.0000
- 2.0  2   *1    sp_   si_      96.0000    48.0000
- 2.0  2   *2    sp_   h_       96.0000    48.0000
- 2.0  2   *3    sp_   f_       92.5670   126.5060
- 2.0  2   *4    sp_   s'_      92.5670   126.5060
- 2.0  2   *4    sp_   s_       92.5670   126.5060
- 2.0  2   *5    sp_   o'_      92.5670   126.5060
- 2.0  2   *5    sp_   o_       92.5670   126.5060
- 2.0  2   *6    sp_   n_       92.5670   126.5060
- 2.0  2   *7    sp_   c3m_     92.5670   126.5060
- 2.0  2   *7    sp_   c4m_     92.5670   126.5060
- 2.0  2   *7    sp_   c_       92.5670   126.5060
-
-
-#quartic_angle        cff91
-
-> Delta = Theta - Theta0
-> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4
-
-!Ver Ref    I     J     K      Theta0       K2         K3         K4
-!--- ---  ----- ----- -----   --------   --------   --------   --------
- 3.0 10   oah   az    oah     119.5540    56.2161    67.5146    75.6704
- 3.0 10   oah   az    oas     135.8500     1.5716   -23.2602    24.2341
- 3.0 10   oah   az    ob       96.9383    41.2978   -101.1850   180.8230
- 3.0 10   oas   az    oas     114.1500   112.9470   -37.6330    22.7467
- 3.0 10   oas   az    ob       97.0360    73.0531   -31.9551     5.5982
- 3.0 10   ob    az    ob       97.0360    73.0531   -31.9551     5.5982
- 2.1  8   br    c     br      109.6985    71.9700     0.0000     0.0000
- 2.1  8   br    c     c       109.1026    64.7730     0.0000     0.0000
- 2.1  8   br    c     cl      111.6408    71.9700     0.0000     0.0000
- 2.1  8   br    c     f       109.1026    71.9700     0.0000     0.0000
- 2.1  8   br    c     h       106.9999    46.0608     0.0000     0.0000
- 1.0  1   c     c     c       112.6700    39.5160    -7.4430    -9.5583
- 1.0  1   c     c     c-      104.4900    31.3750    -4.4023    -6.5271
- 1.0  1   c     c     c=      111.7600    45.7026   -10.6396    -9.9121
- 1.0  1   c     c     c=1     111.7600    45.7026   -10.6396    -9.9121
- 1.0  1   c     c     c=2     111.7600    45.7026   -10.6396    -9.9121
- 1.0  1   c     c     c_0     108.4000    43.9594    -8.3924    -9.3379
- 2.1  8   c     c     c_1     108.5295    51.9747    -9.4851   -10.9985
- 2.1  8   c     c     cl      107.0000    61.1745     0.0000     0.0000
- 1.3  1   c     c     cp      108.4000    43.9594    -8.3924    -9.3379
- 2.1  8   c     c     f       109.2000    68.3715     0.0000     0.0000
- 1.0  1   c     c     h       110.7700    41.4530   -10.6040     5.1290
- 1.0  1   c     c     n       114.3018    42.6589   -10.5464    -9.3243
- 1.0  1   c     c     n+      112.1300    66.4520     4.8694    37.7860
- 1.1  1   c     c     n=      117.2847    55.4431     0.0000     0.0000
- 2.1  7   c     c     n_2     109.8300    76.8966   -48.7334    18.0162
- 1.0  1   c     c     na      111.9100    60.7147   -13.3366   -13.0785
- 1.0  1   c     c     nr      117.3500    55.0400     0.0000     0.0000
- 1.0  1   c     c     o       111.2700    54.5381    -8.3642   -13.0838
- 2.1  6   c     c     o_2     107.4100    63.3907   -13.4513     1.6650
- 2.0  5   c     c     oz      105.4100    63.3907   -13.4513     0.0000
- 1.0  1   c     c     s       112.5642    47.0276   -10.6790   -10.1687
- 2.2  9   c     c     si      112.6700    39.5160    -7.4430     0.0000
- 1.0  1   c-    c     h       109.6700    37.9190    -7.3877    -8.0694
- 1.3  1   c-    c     n       100.5663    52.0966    -5.2642   -10.7045
- 1.0  1   c=    c     c=      113.0100    44.2251   -10.2683    -9.5886
- 1.0  1   c=    c     c=1     113.0100    44.2251   -10.2683    -9.5886
- 1.0  1   c=    c     c=2     113.0100    44.2251   -10.2683    -9.5886
- 1.0  1   c=    c     h       110.0600    41.2784   -14.2963     5.2229
- 1.0  1   c=1   c     c=1     113.0100    44.2251   -10.2683    -9.5886
- 1.0  1   c=1   c     c=2     113.0100    44.2251   -10.2683    -9.5886
- 1.0  1   c=1   c     h       110.0600    41.2784   -14.2963     5.2229
- 1.0  1   c=2   c     c=2     113.0100    44.2251   -10.2683    -9.5886
- 1.0  1   c=2   c     h       110.0600    41.2784   -14.2963     5.2229
- 1.0  1   c_0   c     cp      108.4000    43.9594    -8.3924    -9.3379
- 1.0  1   c_0   c     h       107.8594    38.0833   -17.5074     0.0000
- 1.0  1   c_0   c     o       106.1764    74.4143   -12.6018   -48.7850
- 2.1  8   c_1   c     h       107.7336    40.6099   -28.8121     0.0000
- 1.0  1   c_1   c     n       100.5663    52.0966    -5.2642   -10.7045
- 1.3  1   c_1   c     n+      100.5663    52.0966    -5.2642   -10.7045
- 2.1  8   cl    c     cl      111.6408    71.9700     0.0000     0.0000
- 2.1  8   cl    c     f       109.1026    71.9700     0.0000     0.0000
- 2.1  8   cl    c     h       107.9968    51.0987     0.0000     0.0000
- 1.5  4   cp    c     cp      111.0000    44.3234    -9.4454     0.0000
- 1.0  1   cp    c     h       111.0000    44.3234    -9.4454     0.0000
- 2.1  8   f     c     f       109.1026    71.9700     0.0000     0.0000
- 2.1  8   f     c     h       108.5010    57.5760     0.0000     0.0000
- 1.0  1   h     c     h       107.6600    39.6410   -12.9210    -2.4318
- 1.0  1   h     c     n       108.9372    57.4010     2.9374     0.0000
- 1.0  1   h     c     n+      105.8500    72.2630   -28.1923     0.0000
- 1.1  1   h     c     n=      107.4989    62.7484     0.0000     0.0000
- 1.1  1   h     c     n=1     107.4989    62.7484     0.0000     0.0000
- 1.1  1   h     c     n=2     107.4989    62.7484     0.0000     0.0000
- 2.1  7   h     c     n_2     108.5330    66.9202   -13.6480    10.3280
- 1.0  1   h     c     na      110.6204    51.3137    -6.7198    -2.6003
- 1.0  1   h     c     nr      107.5000    62.6790     0.0000     0.0000
- 1.0  1   h     c     o       108.7280    58.5446   -10.8088   -12.4006
- 2.1  6   h     c     o_2     107.6880    65.4801   -10.3498     5.8866
- 2.0  5   h     c     oz      107.6880    70.4801   -10.3498     0.0000
- 1.0  1   h     c     s       107.8522    51.4949   -13.5270     7.0260
- 2.2  9   h     c     si      112.0355    28.7721   -13.9523     0.0000
- 1.0  4   h     c     sio     111.5360    30.2481   -15.5255     0.0000
- 1.0  1   s     c     s       111.5000    27.9677     0.0000     0.0000
- 1.0  1   nr    c+    nr      117.4500    83.9840     0.0000     0.0000
- 1.0  1   c     c-    o-      115.0600    59.0960   -15.1430   -12.9820
- 1.0  1   h     c-    o-      112.7500    61.1530   -14.0190   -13.2380
- 1.0  1   o-    c-    o-      130.0100   111.2900   -52.3390   -28.1070
- 1.0  1   c     c=    c       121.0100    29.2704   -10.1175    -6.7906
- 1.0  1   c     c=    c=      126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=    c=1     126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=    c=2     126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=    h       117.2700    30.0944    -8.0826    -8.6781
- 3.1 12   c=    c=    c=      117.6000    56.4800   -16.2283   -12.6333
- 3.1 12   c=    c=    c_1     121.1000    66.1100   -22.0206   -15.2133
- 1.0  1   c=    c=    h       124.8800    35.2766   -17.7740    -1.6215
- 3.1 12   c=    c=    n_2     121.0000    55.9100   -18.5471   -12.8549
- 1.0  1   c=1   c=    h       124.8800    35.2766   -17.7740    -1.6215
- 1.0  1   c=2   c=    h       124.8800    35.2766   -17.7740    -1.6215
- 3.1 12   c_1   c=    h       120.3000    35.7000   -11.5062    -8.1591
- 1.0  1   h     c=    h       115.4900    29.6363   -12.4853    -6.2218
- 3.1 12   h     c=    n_2     115.7000    38.2900   -10.1050    -8.4480
- 2.1  8   o-    c=    o-      180.0000   200.0000     0.0000     0.0000
- 2.1  8   s'    c=    s'      180.0000    70.0000     0.0000     0.0000
- 1.0  1   c     c=1   c       121.0100    29.2704   -10.1175    -6.7906
- 1.0  1   c     c=1   c=      126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=1   c=1     126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=1   c=2     126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=1   h       117.2700    30.0944    -8.0826    -8.6781
- 1.0  1   c=    c=1   h       124.8800    35.2766   -17.7740    -1.6215
- 1.0  1   c=1   c=1   h       124.8800    35.2766   -17.7740    -1.6215
- 1.0  1   c=2   c=1   h       124.8800    35.2766   -17.7740    -1.6215
- 1.0  1   h     c=1   h       115.4900    29.6363   -12.4853    -6.2218
- 1.0  1   c     c=2   c       121.0100    29.2704   -10.1175    -6.7906
- 1.0  1   c     c=2   c=      126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=2   c=1     126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=2   c=2     126.2600    43.8250   -27.7266     1.0056
- 1.0  1   c     c=2   h       117.2700    30.0944    -8.0826    -8.6781
- 1.0  1   c=    c=2   h       124.8800    35.2766   -17.7740    -1.6215
- 1.0  1   c=1   c=2   h       124.8800    35.2766   -17.7740    -1.6215
- 1.0  1   c=2   c=2   h       124.8800    35.2766   -17.7740    -1.6215
- 1.0  1   h     c=2   h       115.4900    29.6363   -12.4853    -6.2218
- 1.0  1   c     c_0   c       110.5884    34.6214    -7.0939    -7.4032
- 1.0  1   c     c_0   cp      110.5884    34.6214    -7.0939    -7.4032
- 1.0  1   c     c_0   h       106.2000    27.4878    -1.9350    14.5545
- 1.0  1   c     c_0   o_1     119.3000    65.1016   -17.9766     0.0000
- 1.0  1   cp    c_0   cp      110.5884    34.6214    -7.0939    -7.4032
- 1.0  1   cp    c_0   h       106.2000    27.4878    -1.9350    14.5545
- 1.0  1   cp    c_0   o_1     119.3000    65.1016   -17.9766     0.0000
- 1.0  1   h     c_0   h       108.6000    40.0764    -6.8139    -8.4349
- 1.0  1   h     c_0   o_1     116.5000    59.6420   -21.9179     0.0000
- 2.1  8   c     c_1   n_2     116.9257    39.4193   -10.9945    -8.7733
- 2.1  8   c     c_1   o_1     123.1451    55.5431   -17.2123     0.1348
- 2.1  8   c     c_1   o_2     100.3182    38.8631    -3.8323    -7.9802
- 3.1 12   c=    c_1   n_2     113.6000    41.1200    -9.8283    -8.9479
- 3.1 12   c=    c_1   o_1     125.9000    46.0600   -18.5463   -11.0998
- 2.1  8   cp    c_1   n_2     108.4400    84.8377   -19.9640     2.7405
- 2.1  6   cp    c_1   o_1     125.5320    72.3167   -16.0650     2.0818
- 2.1  6   cp    c_1   o_2     108.4400    84.8377   -19.9640     2.7405
- 2.1  8   h     c_1   n_2     110.3935    52.1647   -18.4845     0.0000
- 2.1  8   h     c_1   o_1     117.8326    45.9187   -22.5264     0.0000
- 2.1  8   h     c_1   o_2     110.5209    32.3751    -0.6174    -6.5639
- 1.0  1   n     c_1   n       122.5292   104.0857   -36.7315   -24.2616
- 1.0  1   n     c_1   o_1     125.5420    92.5720   -34.4800   -11.1871
- 2.1  8   n_2   c_1   o_1     125.5320   101.8765   -41.8094     0.0000
- 1.0  1   o     c_1   o_1     118.9855    98.6813   -22.2485    10.3673
- 2.1  6   o_1   c_1   o_2     120.7970    95.3446   -32.2869     6.3778
- 2.1  7   n_2   c_2   n_2     114.5292   104.0857   -36.7315    24.2616
- 2.1  7   n_2   c_2   o_1     125.5320   101.8765   -41.8094     7.7236
- 2.1  7   n_2   c_2   o_2     108.4400   112.4403   -59.9730    38.3067
- 2.1  7   o_1   c_2   o_2     120.7970    95.3446   -32.2869     6.3778
- 2.1  7   o_2   c_2   o_2     109.4930   137.9111   -39.8755    59.0768
- 1.0  1   c     cp    cp      120.0500    44.7148   -22.7352     0.0000
- 1.3  1   c     cp    np      120.0500    44.7148   -22.7352     0.0000
- 1.0  1   c_0   cp    cp      108.4000    43.9594    -8.3924    -9.3379
- 2.1  6   c_1   cp    cp      116.0640    71.2598   -15.8273     2.0506
- 1.0  1   cp    cp    cp      118.9000    61.0226   -34.9931     0.0000
- 1.0  1   cp    cp    h       117.9400    35.1558   -12.4682     0.0000
- 2.1  7   cp    cp    n_2     120.7640    73.2738   -27.4033    13.3920
- 1.0  1   cp    cp    nh      112.5900    78.6418   -16.3888     0.0000
- 1.0  1   cp    cp    nn      121.4584    61.0647   -21.6172     0.0000
- 1.0  1   cp    cp    np      116.5100    76.6970   -35.3868     0.0000
- 1.0  1   cp    cp    o       123.4200    73.6781   -21.6787     0.0000
- 2.1  6   cp    cp    o_2     117.1400    33.0391   -14.7807     3.8573
- 1.0  1   cp    cp    op      104.1700   101.3206   -17.3072     0.0000
- 2.0  5   cp    cp    oz      120.1400    33.0391   -14.7807     0.0000
- 3.1 12   cp    cp    p=      120.0007    47.8413   -15.2288   -10.9066
- 2.2  9   cp    cp    si      120.0000    30.4689   -23.5439     0.0000
- 1.0  1   cp    cp    sp      105.5300    96.2006   -44.9267     0.0000
- 1.0  1   h     cp    nh      109.8000    43.8408    -9.5153     0.0000
- 1.0  1   h     cp    np      110.5500    40.8275   -13.0318     0.0000
- 1.0  1   h     cp    op      106.1700    48.0995    -9.0144     0.0000
- 1.0  1   h     cp    sp      115.9800    36.7902   -13.1342     0.0000
- 1.0  1   nh    cp    nh      105.0080   107.0693   -27.7154     0.0000
- 1.0  1   nh    cp    np      108.9100    98.8519    -5.7502     0.0000
- 1.0  1   nn    cp    np      118.5414    56.9522    -7.2655     0.0000
- 1.0  1   np    cp    np      115.3800    85.4923    -6.5225     0.0000
- 1.0  1   np    cp    op      104.0100   104.4800     0.0000     0.0000
- 1.0  1   np    cp    sp      114.2300    92.3110   -35.5956     0.0000
- 1.1  1   n=    cr    nr      125.5320   101.8765   -41.8094     0.0000
- 1.1  1   n=1   cr    nr      125.5320   101.8765   -41.8094     0.0000
- 1.1  1   n=2   cr    nr      125.5320   101.8765   -41.8094     0.0000
- 1.1  1   nr    cr    nr      122.5292   104.0857   -36.7315   -24.2616
- 2.0  5   oo    cz    oz      120.0510    97.3782   -26.5619     0.0000
- 2.0  5   oz    cz    oz      109.4930   137.9111   -39.8755    59.0768
- 1.0  1   c     n     c       111.5635    39.6084    -8.5459    -8.5152
- 1.0  1   c     n     c_1     111.0372    31.8958    -6.6942    -6.8370
- 1.0  1   c     n     h*      113.8683    45.9271   -20.0824     0.0000
- 3.1 12   c     n     p=      120.0833    25.0010    -6.1167    -5.4570
- 1.0  1   c_1   n     c_1     121.9556    76.3105   -26.3166   -17.6944
- 1.0  1   c_1   n     h*      117.9607    37.4964    -8.1837     0.0000
- 1.0  1   h*    n     h*      116.9402    37.5749    -8.6676     0.0000
- 3.1 12   h*    n     p=      114.0833    25.0010    -6.1167    -5.4570
- 1.0  1   c     n+    c       109.7700    44.8220    -3.9132     0.0000
- 1.0  1   c     n+    h+      110.5100    49.2170   -12.2153   -18.9667
- 1.0  1   h+    n+    h+      106.1100    45.3280   -14.0474     1.9350
- 1.1  1   c     n=    cr      117.0900    31.6888     0.0000     0.0000
- 3.1 12   h*    n=    p=      120.0000    26.0683    -8.2978    -5.9429
- 3.1 12   p=    n=    p=      118.2000    36.0683    -7.6881    -5.8576
- 2.1  8   c     n_2   c_1     122.7520    60.4647   -29.6188     0.0000
- 2.1  7   c     n_2   c_2     122.7520    60.4647   -29.6188     5.3290
- 2.1  7   c     n_2   hn2     120.1350    29.2218   -14.1448     7.2380
- 3.1 12   c=    n_2   c_1     125.1000    67.5900   -26.3889   -16.1536
- 3.1 12   c=    n_2   hn2     120.1000    52.1200   -16.6595   -11.8919
- 2.1  8   c_1   n_2   cp      116.6260    42.4711   -10.4269     0.0000
- 2.1  8   c_1   n_2   hn2     122.9480    40.4820   -16.2028     0.0000
- 2.1  7   c_2   n_2   cp      120.0700    47.1131   -32.5592    13.1257
- 2.1  7   c_2   n_2   hn2     122.9480    40.4820   -16.2028     8.3280
- 2.1  7   cp    n_2   hn2     116.3230    18.3123    -7.8325     5.3290
- 2.1  7   hn2   n_2   hn2     122.3730    27.6081   -10.3291     9.2800
- 1.0  1   c     na    c       112.4436    47.2337   -10.6612   -10.2062
- 1.0  1   c     na    h*      110.9538    50.8652    -4.4522   -10.0298
- 1.0  1   h*    na    h*      107.0671    45.2520    -7.5558    -9.5120
- 1.0  1   cp    nh    cp      106.0100   109.7746    -9.0636     0.0000
- 1.0  1   cp    nh    h*      109.3800    47.0120   -17.3556     0.0000
- 1.0  1   cp    nh    np      109.3900   119.1811     0.0000     0.0000
- 1.0  1   h*    nh    np       99.4530    41.6499    -5.7422     0.0000
- 1.0  1   cp    nn    h*      111.8725    40.8369   -15.6673     0.0000
- 1.0  1   h*    nn    h*      107.5130    42.5182   -21.7566    -4.3372
- 1.0  1   cp    np    cp      111.6800    84.5159   -48.5528     0.0000
- 1.0  1   cp    np    nh      108.2200   119.0383   -24.2061     0.0000
- 1.0  1   cp    np    np      106.0400   109.1158   -42.9319     0.0000
- 1.0  1   c     nr    c+      117.0900    31.4400     0.0000     0.0000
- 1.0  1   c     nr    h*      117.2000    37.2620     0.0000     0.0000
- 1.0  1   c+    nr    h*      119.0700    45.8110     0.0000     0.0000
- 1.1  1   cr    nr    h*      122.9480    40.4820   -16.2028     0.0000
- 1.0  1   h*    nr    h*      110.9100    31.0910     0.0000     0.0000
- 1.0  1   c     o     c       104.5000    35.7454   -10.0067    -6.2729
- 1.0  1   c     o     c_1     102.9695    38.9739    -6.2595    -8.1710
- 1.4  1   c     o     cp      102.9695    38.9739    -6.2595    -8.1710
- 1.0  1   c     o     h*      105.8000    52.7061   -12.1090    -9.8681
- 3.1 12   c     o     p=      118.2833    35.0010   -10.3597    -7.8699
- 1.0  1   c_1   o     h*      111.2537    53.5303   -11.8454   -11.5405
- 1.0  1   cp    o     h*      108.1900    53.1250    -8.5016     0.0000
- 3.1 12   h*    o     p=      112.2833    26.0310    -5.8280    -5.6195
- 1.2  1   h*    o*    h*      103.7000    49.8400   -11.6000    -8.0000
- 2.1  6   c     o_2   c_1     113.2880    61.2868   -28.9786     7.9929
- 2.1  7   c     o_2   c_2     113.6200    57.9274   -17.1312    23.5480
- 2.1  6   c_1   o_2   cp      113.0700    47.1131   -32.5592    13.1257
- 2.1  6   c_1   o_2   ho2     112.8740    53.2512   -14.9979     2.4640
- 2.1  7   c_2   o_2   cp      115.0700    47.1131   -32.5592    13.1257
- 2.1  7   c_2   o_2   ho2     113.1580    49.6892   -25.9467     5.3280
- 3.0 10   az    oah   hoa     129.6770    15.5877   -23.6906     9.7663
- 3.0 10   az    oas   sz      167.7890    21.3772    -3.8146     8.1995
- 3.0 10   az    ob    hb      106.4920    73.8986   -23.9590     8.0039
- 3.0 10   az    ob    sz      139.4630    62.0713   -30.7987    16.6347
- 3.0 10   hb    ob    sz      113.0480    26.6270   -29.5879    19.8910
- 1.0  1   cp    op    cp      103.4300   112.4497   -25.7326     0.0000
- 3.0 10   hos   osh   sz      123.4920    14.8634   -17.2643    57.7495
- 1.0  4   h*    osi   sio     122.8880    23.7764   -19.8152     9.6331
- 1.0  4   sio   osi   sio     157.0260     9.0740   -19.5576     8.5000
- 3.0 10   sz    oss   sz      176.2650    18.8146    37.9749    42.8222
- 2.0  5   c     oz    cz      113.6200    57.9274   -17.1312    60.0000
- 2.0  5   cp    oz    cz      115.0700    47.1131   -32.5592    13.1257
- 2.0  5   cz    oz    ho2     113.1580    49.6892   -25.9467     0.0000
- 3.1 12   cl    p=    cl      100.6000    94.7390    -9.6046   -19.4682
- 3.1 12   cl    p=    cp      109.9153    75.4619   -13.4603   -16.0981
- 3.1 12   cl    p=    f        98.4500   104.3358    -8.2038   -21.3348
- 3.1 12   cl    p=    h       100.0557    59.5624    -5.7203   -12.2224
- 3.1 12   cl    p=    n        98.8500    90.2538    -7.6919   -18.4787
- 3.1 12   cl    p=    n=      119.5000    83.6226   -26.0666   -18.9852
- 3.1 12   cl    p=    o        98.0500    91.2538    -7.0872   -18.6603
- 3.1 12   cp    p=    cp      119.2306    56.1847   -17.3159   -12.7280
- 3.1 12   cp    p=    f       107.7653    85.0587   -12.0595   -17.9646
- 3.1 12   cp    p=    h       108.2306    36.1847    -6.4878    -7.6463
- 3.1 12   cp    p=    n       108.1653    70.9767   -11.5476   -15.1086
- 3.1 12   cp    p=    n=      119.6000    63.0624   -19.7404   -14.3290
- 3.1 12   cp    p=    o       107.3653    71.9767   -10.9429   -15.2901
- 3.1 12   f     p=    f        96.3000   113.9327    -6.8030   -23.2013
- 3.1 12   f     p=    h        99.9197    80.7297    -7.6457   -16.5604
- 3.1 12   f     p=    n        96.7000    99.8506    -6.2912   -20.3452
- 3.1 12   f     p=    n=      120.0245    99.8462   -31.8145   -22.7669
- 3.1 12   f     p=    o        95.9000   100.8506    -5.6865   -20.5268
- 3.1 12   h     p=    h       103.4084    39.6953    -5.1338    -8.2266
- 3.1 12   h     p=    n       103.9784    68.2569    -9.2212   -14.1736
- 3.1 12   h     p=    n=      119.0329    45.9784   -14.0522   -10.3994
- 3.1 12   h     p=    o       103.9784    73.2569    -9.8966   -15.2119
- 3.1 12   n     p=    n        97.1000    85.7686    -5.7793   -17.4892
- 3.1 12   n     p=    n=      123.2153    89.9233   -32.6119   -21.0956
- 3.1 12   n     p=    o        96.3000    86.7686    -5.1746   -17.6707
- 3.1 12   n=    p=    n=      112.8000    90.5233   -20.8007   -19.6019
- 3.1 12   n=    p=    o       120.2153    99.9233   -32.0927   -22.8209
- 3.1 12   o     p=    o        95.5000    87.7686    -4.5699   -17.8523
- 1.0  1   c     s     c        97.5000    57.6938    -5.0559   -11.8206
- 1.0  1   c     s     h        96.8479    56.7336    14.2713     0.0000
- 1.0  1   c     s     s       100.3000    57.2900    -6.5301   -11.8204
- 1.0  1   h     s     h        94.3711    54.9676     0.0000     0.0000
- 1.0  1   h     s     s        97.2876    54.4281     0.0000     0.0000
- 2.1  8   o-    s'    o-      119.3290   135.0000     0.0000     0.0000
- 2.2  9   c     si    c       113.1855    36.2069   -20.3939    20.0172
- 2.2  9   c     si    h       112.0977    36.4832   -12.8094     0.0000
- 2.2  9   c     si    si      113.0000    19.4692   -34.3471     0.0000
- 2.2  9   cp    si    h       109.5932    41.9497   -42.3639    48.1442
- 2.2  9   h     si    h       108.6051    32.5415    -8.3164     0.0000
- 2.2  9   h     si    si      112.0893    22.5062   -11.5926     0.0000
- 2.2  9   si    si    si      114.2676    24.9501   -19.5949     0.0000
- 1.0  4   c     sio   c       114.9060    23.0218   -31.3993    24.9814
- 1.0  4   c     sio   h       110.1810    38.5645   -17.8735     0.0000
- 1.0  4   c     sio   osi     114.9060    23.0218   -31.3993    24.9814
- 1.0  4   h     sio   h       106.0360    48.9872    -9.1607     0.0000
- 1.0  4   h     sio   osi     107.3550    57.6643   -10.6506     4.6274
- 1.0  4   osi   sio   osi     110.6930    70.3069    -6.9375     0.0000
- 1.0  1   cp    sp    cp       88.2540   130.6992   -18.4789     0.0000
- 3.0 10   oas   sz    oas     104.4940    83.7103   -97.1839    16.9574
- 3.0 10   oas   sz    ob      104.4940    83.7103   -97.1839    16.9574
- 3.0 10   oas   sz    osh     119.3400    28.1962   -64.3068     4.7117
- 3.0 10   oas   sz    oss     108.3940   127.0520   -16.5736     0.0000
- 3.0 10   ob    sz    ob      104.4940    83.7103   -97.1839    16.9574
- 3.0 10   ob    sz    osh     107.3310    79.2578   -46.7537   108.6900
- 3.0 10   ob    sz    oss     104.4940    83.7103   -97.1839    16.9574
- 3.0 10   osh   sz    osh     115.0310    68.3381    49.4314   116.2400
- 3.0 10   osh   sz    oss     110.6700   117.5060   -49.8921     0.0000
- 3.0 10   oss   sz    oss     110.6120   154.1860   -68.6595    23.6292
-
-
-#torsion_1            cff91_auto
-
-> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
-
-!Ver Ref    I     J     K     L       KPhi     n     Phi0
-!--- ---  ----- ----- ----- -----   --------  ---  ---------
- 2.0  2   *     c'_   c'_   *         0.4500    2   180.0000
- 2.0  2   *     c'_   c=_   *         0.4500    2   180.0000
- 2.0  3   *     c'_   c=_1  *         0.4500    2   180.0000
- 2.0  3   *     c'_   c=_2  *         0.4500    2   180.0000
- 2.0  3   *     c'_   c=_3  *         0.4500    2   180.0000
- 2.0  2   *     c'_   c_    *         0.0000    0     0.0000
- 2.0  2   *     c'_   cp_   *         2.5000    2   180.0000
- 2.0  2   *     c'_   ct_   *         0.0000    0     0.0000
- 2.0  2   *     c'_   n3n_  *         0.7000    2   180.0000
- 2.0  2   *     c'_   n=_   *         0.9000    2   180.0000
- 2.0  3   *     c'_   n=_1  *         0.9000    2   180.0000
- 2.0  3   *     c'_   n=_2  *         0.9000    2   180.0000
- 2.0  3   *     c'_   n=_3  *         0.9000    2   180.0000
- 2.0  2   *     c'_   n_    *         3.2000    2   180.0000
- 2.0  2   *     c'_   n_    h_        1.2000    2   180.0000
- 2.0  2   *     c'_   np_   *         5.0000    2   180.0000
- 2.0  2   *     c'_   np_   h         1.0000    2   180.0000
- 2.0  2   *     c'_   o_    *         2.2500    2   180.0000
- 2.0  2   *     c'_   op_   *         2.2500    2   180.0000
- 2.0  2   *     c'_   s_    *         1.5000    2   180.0000
- 2.0  2   *     c'_   si_   *         0.0000    0     0.0000
- 2.0  2   *     c'_   sp_   *         1.5000    2   180.0000
- 2.0  2   *     c+_   n_    *         3.4000    2   180.0000
- 2.0  2   *     c=_   c=_   *         4.0750    2   180.0000
- 2.0  2   *     c=_   c_    *         0.2110    3     0.0000
- 2.0  2   *     c=_   cp_   *         0.5000    2   180.0000
- 2.0  2   *     c=_   ct_   *         0.0000    0     0.0000
- 2.0  2   *     c=_   n3n_  *         0.5000    2   180.0000
- 2.0  2   *     c=_   n=_   *         8.1500    2   180.0000
- 2.0  2   *     c=_   n_    *         1.2500    2   180.0000
- 2.0  2   *     c=_   na_   *         0.0000    0     0.0000
- 2.0  2   *     c=_   np_   *         1.5000    2   180.0000
- 2.0  2   *     c=_   np_   h_        0.7500    2   180.0000
- 2.0  2   *     c=_   o_    *         0.9000    2   180.0000
- 2.0  2   *     c=_   op_   *         4.0000    2   180.0000
- 2.0  2   *     c=_   p_    *         1.2500    2   180.0000
- 2.0  2   *     c=_   s_    *         1.5000    2   180.0000
- 2.0  2   *     c=_   si_   *         0.2110    3     0.0000
- 2.0  2   *     c=_   sp_   *         6.0000    2   180.0000
- 2.0  3   *     c=_1  c=_1  *         0.6250    2   180.0000
- 2.0  3   *     c=_1  c=_2  *         0.6250    2   180.0000
- 2.0  3   *     c=_1  c=_3  *         4.0750    2   180.0000
- 2.0  3   *     c=_1  c_    *         0.2110    3     0.0000
- 2.0  3   *     c=_1  cp_   *         0.5000    2   180.0000
- 2.0  3   *     c=_1  ct_   *         0.0000    0     0.0000
- 2.0  3   *     c=_1  n3n_  *         0.7000    2   180.0000
- 2.0  3   *     c=_1  n=_1  *         0.6250    2   180.0000
- 2.0  3   *     c=_1  n=_2  *         0.6250    2   180.0000
- 2.0  3   *     c=_1  n=_3  *         8.1500    2   180.0000
- 2.0  3   *     c=_1  n_    *         1.2500    2   180.0000
- 2.0  3   *     c=_1  na_   *         0.0000    0     0.0000
- 2.0  3   *     c=_1  np_   *         1.5000    2   180.0000
- 2.0  3   *     c=_1  np_   h_        0.7500    2   180.0000
- 2.0  3   *     c=_1  o_    *         0.9000    2   180.0000
- 2.0  3   *     c=_1  op_   *         4.0000    2   180.0000
- 2.0  3   *     c=_1  p_    *         1.2500    2   180.0000
- 2.0  3   *     c=_1  s_    *         1.5000    2   180.0000
- 2.0  3   *     c=_1  si_   *         0.2110    3     0.0000
- 2.0  3   *     c=_1  sp_   *         6.0000    2   180.0000
- 2.0  3   *     c=_2  c=_2  *         3.0000    2   180.0000
- 2.0  3   *     c=_2  c=_3  *         0.6250    2   180.0000
- 2.0  3   *     c=_2  c_    *         0.2110    3     0.0000
- 2.0  3   *     c=_2  cp_   *         0.5000    2   180.0000
- 2.0  3   *     c=_2  ct_   *         0.0000    0     0.0000
- 2.0  3   *     c=_2  n3n_  *         0.7000    2   180.0000
- 2.0  3   *     c=_2  n=_1  *         0.6250    2   180.0000
- 2.0  3   *     c=_2  n=_2  *         2.5000    2   180.0000
- 2.0  3   *     c=_2  n=_3  *         0.6250    2   180.0000
- 2.0  3   *     c=_2  n_    *         1.2500    2   180.0000
- 2.0  3   *     c=_2  na_   *         0.0000    0     0.0000
- 2.0  3   *     c=_2  np_   *         1.5000    2   180.0000
- 2.0  3   *     c=_2  np_   h_        0.7500    2   180.0000
- 2.0  3   *     c=_2  o_    *         0.9000    2   180.0000
- 2.0  3   *     c=_2  op_   *         4.0000    2   180.0000
- 2.0  3   *     c=_2  p_    *         1.2500    2   180.0000
- 2.0  3   *     c=_2  s_    *         1.5000    2   180.0000
- 2.0  3   *     c=_2  si_   *         0.2110    3     0.0000
- 2.0  3   *     c=_2  sp_   *         6.0000    2   180.0000
- 2.0  3   *     c=_3  c=_3  *         4.0750    2   180.0000
- 2.0  3   *     c=_3  c_    *         0.2110    3     0.0000
- 2.0  3   *     c=_3  cp_   *         0.5000    2   180.0000
- 2.0  3   *     c=_3  ct_   *         0.0000    0     0.0000
- 2.0  3   *     c=_3  n3n_  *         0.7000    2   180.0000
- 2.0  3   *     c=_3  n=_1  *         8.1500    2   180.0000
- 2.0  3   *     c=_3  n=_2  *         0.6250    2   180.0000
- 2.0  3   *     c=_3  n=_3  *         8.1500    2   180.0000
- 2.0  3   *     c=_3  n_    *         1.2500    2   180.0000
- 2.0  3   *     c=_3  na_   *         0.0000    0     0.0000
- 2.0  3   *     c=_3  np_   *         1.5000    2   180.0000
- 2.0  3   *     c=_3  np_   h_        0.7500    2   180.0000
- 2.0  3   *     c=_3  o_    *         0.9000    2   180.0000
- 2.0  3   *     c=_3  op_   *         4.0000    2   180.0000
- 2.0  3   *     c=_3  p_    *         1.2500    2   180.0000
- 2.0  3   *     c=_3  s_    *         1.5000    2   180.0000
- 2.0  3   *     c=_3  si_   *         0.2110    3     0.0000
- 2.0  3   *     c=_3  sp_   *         6.0000    2   180.0000
- 2.0  2   *     c_    c_    *         0.1580    3     0.0000
- 2.0  2   *     c_    cp_   *         0.0000    0     0.0000
- 2.0  2   *     c_    ct_   *         0.0000    0     0.0000
- 2.0  2   *     c_    n3n_  *         0.0500    3     0.0000
- 2.0  2   *     c_    n=_   *         0.0000    0     0.0000
- 2.0  3   *     c_    n=_1  *         0.0000    0     0.0000
- 2.0  3   *     c_    n=_2  *         0.0000    0     0.0000
- 2.0  3   *     c_    n=_3  *         0.0000    0     0.0000
- 2.0  2   *     c_    n_    *         0.0000    0     0.0000
- 2.0  2   *     c_    na_   *         0.0500    3     0.0000
- 2.0  2   *     c_    np_   *         0.0000    0     0.0000
- 2.0  2   *     c_    o_    *         0.1300    3     0.0000
- 2.0  2   *     c_    p_    *         0.0000    0     0.0000
- 2.0  2   *     c_    s_    *         0.1367    3     0.0000
- 2.0  2   *     c_    si_   *         0.1111    3     0.0000
- 2.0  2   *     cp_   cp_   *         3.0000    2   180.0000
- 2.0  2   *     cp_   ct_   *         0.0000    0     0.0000
- 2.0  2   *     cp_   n3n_  *         0.5000    2   180.0000
- 2.0  2   *     cp_   n=_   *         1.2500    2   180.0000
- 2.0  3   *     cp_   n=_1  *         1.2500    2   180.0000
- 2.0  3   *     cp_   n=_2  *         1.2500    2   180.0000
- 2.0  3   *     cp_   n=_3  *         1.2500    2   180.0000
- 2.0  2   *     cp_   n_    *         2.2500    2   180.0000
- 2.0  2   *     cp_   na_   *         2.2500    2   180.0000
- 2.0  2   *     cp_   np_   *         2.0000    2   180.0000
- 2.0  2   *     cp_   np_   h_        1.0000    2   180.0000
- 2.0  2   *     cp_   o_    *         1.8000    2   180.0000
- 2.0  2   *     cp_   o_    h_        0.7500    2   180.0000
- 2.0  2   *     cp_   op_   *         6.0000    2   180.0000
- 2.0  2   *     cp_   p_    *         0.2500    3     0.0000
- 2.0  2   *     cp_   s_    *         1.5000    2   180.0000
- 2.0  2   *     cp_   si_   *         0.1667    3     0.0000
- 2.0  2   *     cp_   sp_   *         6.0000    2   180.0000
- 2.0  2   *     ct_   ct_   *         0.0000    0     0.0000
- 2.0  2   *     ct_   n3n_  *         0.0000    0     0.0000
- 2.0  2   *     ct_   n_    *         0.0000    0     0.0000
- 2.0  2   *     ct_   na_   *         0.0000    0     0.0000
- 2.0  2   *     ct_   np_   *         0.0000    0     0.0000
- 2.0  2   *     ct_   o_    *         0.0000    0     0.0000
- 2.0  2   *     ct_   s_    *         0.0000    0     0.0000
- 2.0  2   *     ct_   si_   *         0.0000    0     0.0000
- 2.0  2   *     n3n_  n3n_  *         0.0500    2   180.0000
- 2.0  2   *     n3n_  n=_   *         0.0500    2   180.0000
- 2.0  3   *     n3n_  n=_1  *         0.0500    2   180.0000
- 2.0  3   *     n3n_  n=_2  *         0.0500    2   180.0000
- 2.0  3   *     n3n_  n=_3  *         0.0500    2   180.0000
- 2.0  2   *     n3n_  n_    *         0.0500    2   180.0000
- 2.0  2   *     n3n_  na_   *         0.0000    0     0.0000
- 2.0  2   *     n3n_  np_   *         0.0500    2   180.0000
- 2.0  2   *     n3n_  o_    *         0.3000    3     0.0000
- 2.0  2   *     n3n_  s_    *         0.3000    2     0.0000
- 2.0  2   *     n3n_  si_   *         0.0500    3     0.0000
- 2.0  2   *     n=_   n=_   *        15.0000    2   180.0000
- 2.0  2   *     n=_   n_    *         0.7500    2   180.0000
- 2.0  2   *     n=_   na_   *         0.0000    0     0.0000
- 2.0  2   *     n=_   np_   *         1.5000    2   180.0000
- 2.0  2   *     n=_   np_   h_        0.7500    2   180.0000
- 2.0  2   *     n=_   o_    *         0.7000    2   180.0000
- 2.0  2   *     n=_   s_    *         0.7000    2   180.0000
- 2.0  2   *     n=_   si_   *         0.2333    2   180.0000
- 2.0  3   *     n=_1  n=_1  *         1.5000    2   180.0000
- 2.0  3   *     n=_1  n=_2  *         1.5000    2   180.0000
- 2.0  3   *     n=_1  n=_3  *        15.0000    2   180.0000
- 2.0  3   *     n=_1  n_    *         0.7500    2   180.0000
- 2.0  3   *     n=_1  na_   *         0.0000    0     0.0000
- 2.0  3   *     n=_1  np_   *         1.5000    2   180.0000
- 2.0  3   *     n=_1  np_   h_        0.7500    2   180.0000
- 2.0  3   *     n=_1  o_    *         0.7000    2   180.0000
- 2.0  3   *     n=_1  s_    *         0.7000    2   180.0000
- 2.0  3   *     n=_1  si_   *         0.2333    2   180.0000
- 2.0  3   *     n=_2  n=_2  *         7.5000    2   180.0000
- 2.0  3   *     n=_2  n=_3  *         1.5000    2   180.0000
- 2.0  3   *     n=_2  n_    *         0.7500    2   180.0000
- 2.0  3   *     n=_2  na_   *         0.0000    0     0.0000
- 2.0  3   *     n=_2  np_   *         1.5000    2   180.0000
- 2.0  3   *     n=_2  np_   h_        0.7500    2   180.0000
- 2.0  3   *     n=_2  o_    *         0.7000    2   180.0000
- 2.0  3   *     n=_2  s_    *         0.7000    2   180.0000
- 2.0  3   *     n=_2  si_   *         0.2333    2   180.0000
- 2.0  3   *     n=_3  n=_3  *        15.0000    2   180.0000
- 2.0  3   *     n=_3  n_    *         0.7500    2   180.0000
- 2.0  3   *     n=_3  na_   *         0.0000    0     0.0000
- 2.0  3   *     n=_3  np_   *         1.5000    2   180.0000
- 2.0  3   *     n=_3  np_   h_        0.7500    2   180.0000
- 2.0  3   *     n=_3  o_    *         0.7000    2   180.0000
- 2.0  3   *     n=_3  s_    *         0.7000    2   180.0000
- 2.0  3   *     n=_3  si_   *         0.2333    2   180.0000
- 2.0  2   *     n_    n_    *         0.3750    2   180.0000
- 2.0  2   *     n_    na_   *         0.0000    0     0.0000
- 2.0  2   *     n_    np_   *         0.7500    2   180.0000
- 2.0  2   *     n_    np_   h_        0.3750    2   180.0000
- 2.0  2   *     n_    o_    *         0.5000    2   180.0000
- 2.0  2   *     n_    s_    *         0.5000    2   180.0000
- 2.0  2   *     n_    si_   *         0.0000    0     0.0000
- 2.0  2   *     na_   na_   *         0.2500    3     0.0000
- 2.0  2   *     na_   np_   *         0.0000    0     0.0000
- 2.0  2   *     na_   o_    *         0.0975    3     0.0000
- 2.0  2   *     na_   s_    *         0.0975    3     0.0000
- 2.0  2   *     na_   si_   *         0.0667    3     0.0000
- 2.0  2   *     np_   np_   *        11.0000    2   180.0000
- 2.0  2   *     np_   np_   h_        5.5000    2   180.0000
- 2.0  2   *     np_   o_    *         1.0000    2   180.0000
- 2.0  2   h_    np_   o_    *         0.5000    2   180.0000
- 2.0  2   *     np_   op_   *        11.0000    2   180.0000
- 2.0  2   h_    np_   op_   *         5.5000    2   180.0000
- 2.0  2   *     np_   s_    *         1.0000    2   180.0000
- 2.0  2   h_    np_   s_    *         0.5000    2   180.0000
- 2.0  2   *     np_   si_   *         0.2500    2   180.0000
- 2.0  2   h_    np_   si_   *         0.1250    2   180.0000
- 2.0  2   *     np_   sp_   *        10.0000    2   180.0000
- 2.0  2   h_    np_   sp_   *         5.5000    2   180.0000
- 2.0  2   *     o_    o_    *         1.0000    3     0.0000
- 2.0  2   *     o_    p_    *         0.3750    3     0.0000
- 2.0  2   *     o_    s_    *         1.0000    3     0.0000
- 2.0  2   *     o_    si_   *         0.3333    3     0.0000
- 2.0  2   *     p_    s_    *         0.3750    3     0.0000
- 2.0  2   *     p_    si_   *         0.0000    3     0.0000
- 2.0  2   *     s_    s_    *         5.5000    2     0.0000
- 2.0  2   *     s_    si_   *         0.2333    3     0.0000
- 2.0  2   *     si_   si_   *         0.1667    3     0.0000
-
-
-#torsion_3            cff91
-
-> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
-
-!Ver Ref    I     J     K     L       V(1)    Phi1(0)    V(2)    Phi2(0)    V(3)    Phi3(0)
-!--- ---  ----- ----- ----- -----   --------  -------  --------  -------  --------  -------
- 3.0 10   oah   az    oah   hoa      0.2821      0.0   -0.0644      0.0    0.0752      0.0
- 3.0 10   oas   az    oah   hoa      0.0574      0.0   -0.3288      0.0    0.1277      0.0
- 3.0 10   ob    az    oah   hoa     -0.7542      0.0   -0.7885      0.0   -0.3199      0.0
- 3.0 10   oah   az    oas   sz       1.5821      0.0    2.8457      0.0    0.8378      0.0
- 3.0 10   oas   az    oas   sz      -4.8417      0.0   -0.6233      0.0   -1.7530      0.0
- 3.0 10   ob    az    oas   sz      -0.0282      0.0    5.2299      0.0   -1.6555      0.0
- 3.0 10   oah   az    ob    hb       8.3762      0.0    0.4366      0.0   -0.2767      0.0
- 3.0 10   oah   az    ob    sz       1.1339      0.0   -0.4378      0.0    0.2658      0.0
- 3.0 10   oas   az    ob    hb       6.7872      0.0    1.7367      0.0    0.1690      0.0
- 3.0 10   oas   az    ob    sz      -0.5306      0.0   -1.2578      0.0   -0.1954      0.0
- 3.0 10   ob    az    ob    hb       6.7872      0.0    1.7367      0.0    0.1690      0.0
- 3.0 10   ob    az    ob    hoa     -0.7542      0.0   -0.7885      0.0   -0.3199      0.0
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- 1.3  1   c     c     cp    cp      -0.2802      0.0   -0.0678      0.0   -0.0122      0.0
- 1.3  1   c     c     cp    np      -0.2802      0.0   -0.0678      0.0   -0.0122      0.0
- 1.5  1   cp    c     cp    cp      -0.2802      0.0   -0.0678      0.0   -0.0122      0.0
- 2.0  1   h     c     cp    cp      -0.2801      0.0   -0.0678      0.0   -0.0122      0.0
- 1.0  1   h     c     cp    cp      -0.2802      0.0   -0.0678      0.0   -0.0122      0.0
- 1.3  1   h     c     cp    np      -0.2802      0.0   -0.0678      0.0   -0.0122      0.0
- 1.0  1   c     c     n     c       -0.0017      0.0   -0.0072      0.0    0.0008      0.0
- 1.0  1   c     c     n     c_1      0.0143      0.0   -0.0132      0.0    0.0091      0.0
- 1.0  1   c     c     n     h*      -0.0483      0.0   -0.0077      0.0   -0.0014      0.0
- 1.3  1   c-    c     n     c_1     -0.0688      0.0    0.0762      0.0   -0.0618      0.0
- 1.3  1   c-    c     n     h*       0.0546      0.0    0.0756      0.0    0.0728      0.0
- 1.0  1   c_1   c     n     c       -0.0036      0.0    0.0049      0.0    0.0039      0.0
- 1.0  1   c_1   c     n     c_1     -0.0688      0.0    0.0762      0.0   -0.0618      0.0
- 1.0  1   c_1   c     n     h*       0.0546      0.0    0.0756      0.0    0.0728      0.0
- 1.0  1   h     c     n     c        0.0406      0.0    0.0354      0.0   -0.1649      0.0
- 1.0  1   h     c     n     c_1      0.0219      0.0   -0.0260      0.0    0.0714      0.0
- 1.0  1   h     c     n     h*      -0.0148      0.0   -0.0791      0.0   -0.0148      0.0
- 1.0  1   c     c     n+    c        0.7077      0.0   -0.3744      0.0   -0.1914      0.0
- 1.0  1   c     c     n+    h+      -0.8792      0.0   -0.5978      0.0   -0.3242      0.0
- 1.3  1   c_0   c     n+    h+      -0.8792      0.0   -0.5978      0.0   -0.3242      0.0
- 1.3  1   c_1   c     n+    h+      -0.8792      0.0   -0.5978      0.0   -0.3242      0.0
- 1.0  1   h     c     n+    c        0.3624      0.0    0.1012      0.0   -0.2486      0.0
- 1.0  1   h     c     n+    h+      -0.2458      0.0   -0.2789      0.0   -0.0294      0.0
- 1.1  1   c     c     n=    cr       0.0143      0.0   -0.0132      0.0    0.0091      0.0
- 1.1  1   h     c     n=    cr       0.5865      0.0   -0.5482      0.0   -0.2767      0.0
- 1.1  1   c     c     n=1   cr       0.0143      0.0   -0.0132      0.0    0.0091      0.0
- 1.1  1   h     c     n=1   cr       0.5865      0.0   -0.5482      0.0   -0.2767      0.0
- 1.1  1   c     c     n=2   cr       0.0143      0.0   -0.0132      0.0    0.0091      0.0
- 1.1  1   h     c     n=2   cr       0.5865      0.0   -0.5482      0.0   -0.2767      0.0
- 2.1  7   c     c     n_2   c_1      0.0000      0.0    0.0000      0.0   -0.2263      0.0
- 2.1  7   c     c     n_2   c_2      0.0000      0.0    0.0000      0.0   -0.2263      0.0
- 2.1  7   c     c     n_2   hn2      0.0000      0.0    0.0000      0.0   -0.3263      0.0
- 2.1  7   h     c     n_2   c_1      0.0000      0.0    0.0000      0.0   -0.2263      0.0
- 2.1  7   h     c     n_2   c_2      0.0000      0.0    0.0000      0.0   -0.2263      0.0
- 2.1  7   h     c     n_2   hn2      0.0000      0.0    0.0000      0.0   -0.3263      0.0
- 1.0  1   c     c     na    c       -0.1406      0.0    0.4168      0.0    0.0150      0.0
- 1.0  1   c     c     na    h*      -1.1506      0.0   -0.6344      0.0   -0.1845      0.0
- 1.0  1   h     c     na    c        0.1904      0.0   -0.1342      0.0   -0.2460      0.0
- 1.0  1   h     c     na    h*      -0.5187      0.0   -0.4837      0.0   -0.1692      0.0
- 1.0  1   c     c     nr    c+      -5.4418      0.0   -0.0437      0.0    0.8035      0.0
- 1.0  1   c     c     nr    h*      -5.0724      0.0   -0.4980      0.0   -0.4381      0.0
- 1.0  1   h     c     nr    c+       2.8272      0.0   -0.3930      0.0   -0.3847      0.0
- 1.0  1   h     c     nr    h*       1.2659      0.0   -0.7739      0.0    0.0378      0.0
- 1.0  1   c     c     o     c       -0.5203      0.0   -0.3028      0.0   -0.3450      0.0
- 1.0  1   c     c     o     c_0      0.1302      0.0   -0.3250      0.0    0.1134      0.0
- 1.0  1   c     c     o     h*      -0.6732      0.0   -0.4778      0.0   -0.1670      0.0
- 1.0  1   c_0   c     o     c_0     -1.8534      0.0    0.1981      0.0    0.2423      0.0
- 1.0  1   h     c     o     c        0.5302      0.0    0.0000      0.0   -0.3966      0.0
- 1.0  1   h     c     o     c_0      0.9513      0.0    0.1155      0.0    0.0720      0.0
- 1.4  1   h     c     o     cp       0.9513      0.0    0.1155      0.0    0.0720      0.0
- 1.0  1   h     c     o     h*       0.1863      0.0   -0.4338      0.0   -0.2121      0.0
- 2.1  6   c     c     o_2   c_1      0.0000      0.0    0.0000      0.0   -0.1932      0.0
- 2.1  7   c     c     o_2   c_2      0.0000      0.0    0.0000      0.0   -0.0882      0.0
- 2.1  6   c_1   c     o_2   c_1      0.0000      0.0    0.0000      0.0   -0.1932      0.0
- 2.1  6   h     c     o_2   c_1      0.0000      0.0    0.0000      0.0   -0.1932      0.0
- 2.1  7   h     c     o_2   c_2      0.0000      0.0    0.0000      0.0   -0.0882      0.0
- 2.0  5   c     c     oz    cz       0.0000      0.0    0.0000      0.0   -0.1932      0.0
- 2.0  5   h     c     oz    cz       0.0000      0.0    0.0000      0.0   -0.1932      0.0
- 2.0  5   oz    c     oz    cz       0.0000      0.0    0.0000      0.0   -0.1932      0.0
- 1.0  1   c     c     s     c       -0.5073      0.0    0.0155      0.0   -0.0671      0.0
- 1.0  1   c     c     s     h       -0.4871      0.0   -0.4514      0.0   -0.1428      0.0
- 1.0  1   c     c     s     s       -0.6269      0.0   -0.9598      0.0   -0.4957      0.0
- 1.0  1   h     c     s     c       -0.3338      0.0   -0.0684      0.0   -0.1706      0.0
- 1.0  1   h     c     s     h       -0.5374      0.0   -0.5091      0.0   -0.1361      0.0
- 1.0  1   h     c     s     s       -0.0610      0.0   -0.6387      0.0   -0.3072      0.0
- 1.0  1   s     c     s     c       -1.9835      0.0   -1.9213      0.0   -0.3816      0.0
- 1.0  1   s     c     s     h       -0.0591      0.0   -0.6235      0.0   -0.0788      0.0
- 2.2  9   c     c     si    c        0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   c     c     si    cp       0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   c     c     si    h        0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   c     c     si    si      -0.3500      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   cp    c     si    c        0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   cp    c     si    cp       0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   cp    c     si    h        0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   cp    c     si    si       0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   h     c     si    c        0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   h     c     si    cp       0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   h     c     si    h        0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 2.2  9   h     c     si    si       0.0000      0.0    0.0000      0.0   -0.0657      0.0
- 1.0  4   h     c     sio   c       -1.3513      0.0    0.0000      0.0   -0.0580      0.0
- 1.0  4   h     c     sio   h       -0.9301      0.0    0.0000      0.0   -0.1259      0.0
- 1.0  4   h     c     sio   osi     -1.3513      0.0    0.0000      0.0   -0.0580      0.0
- 1.0  1   nr    c+    nr    c       -0.6197      0.0    3.0539      0.0    0.1861      0.0
- 1.0  1   nr    c+    nr    h*      -7.2378      0.0    1.9150      0.0    0.1436      0.0
- 1.0  1   c     c=    c=    c        0.0860      0.0    5.1995      0.0    0.0000      0.0
- 1.0  1   c     c=    c=    h        0.0000      0.0    5.2097      0.0    0.0000      0.0
- 1.0  1   h     c=    c=    h        0.0000      0.0    4.8974      0.0    0.0000      0.0
- 1.0  1   c     c=    c=1   c        0.0860      0.0    5.1995      0.0    0.0000      0.0
- 1.0  1   c     c=    c=1   h        0.0000      0.0    5.2097      0.0    0.0000      0.0
- 1.0  1   h     c=    c=1   c        0.0000      0.0    5.2097      0.0    0.0000      0.0
- 1.0  1   h     c=    c=1   h        0.0000      0.0    4.8974      0.0    0.0000      0.0
- 1.0  1   c     c=    c=2   c        0.0860      0.0    5.1995      0.0    0.0000      0.0
- 1.0  1   c     c=    c=2   h        0.0000      0.0    5.2097      0.0    0.0000      0.0
- 1.0  1   h     c=    c=2   c        0.0000      0.0    5.2097      0.0    0.0000      0.0
- 1.0  1   h     c=    c=2   h        0.0000      0.0    4.8974      0.0    0.0000      0.0
- 2.1  8   o_1   c_0   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
- 1.0  1   o_1   c_0   o     c        0.8905      0.0    3.2644      0.0    0.2646      0.0
- 2.1  8   n_2   c_1   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
- 2.1  6   o_1   c_1   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
- 2.1  6   o_2   c_1   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
- 1.0  1   h     c_1   n     c_1      0.1907      0.0    1.1212      0.0    0.0426      0.0
- 1.0  1   n     c_1   n     h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
- 1.0  1   o_1   c_1   n     c        0.8297      0.0    3.7234      0.0   -0.0495      0.0
- 1.0  1   o_1   c_1   n     c_1     -0.4066      0.0    1.2513      0.0   -0.7507      0.0
- 1.0  1   o_1   c_1   n     h*      -1.6938      0.0    2.7386      0.0   -0.3360      0.0
- 2.1  8   c     c_1   n_2   c       -0.7532      0.0    2.7392      0.0    0.0907      0.0
- 2.1  8   c     c_1   n_2   hn2     -0.8236      0.0    2.1467      0.0   -0.2142      0.0
- 2.1  8   cp    c_1   n_2   c       -1.1077      0.0    2.0082      0.0    0.0000      0.0
- 2.1  8   cp    c_1   n_2   cp      -1.1077      0.0    2.0082      0.0    0.0000      0.0
- 2.1  8   cp    c_1   n_2   hn2     -1.1077      0.0    2.0082      0.0    0.0000      0.0
- 2.1  8   h     c_1   n_2   c        0.3345      0.0    2.5838      0.0   -0.4006      0.0
- 2.1  8   h     c_1   n_2   hn2     -0.0078      0.0    2.6186      0.0   -0.0900      0.0
- 2.1  7   o_1   c_1   n_2   c        0.0000      0.0    2.0521      0.0    0.0000      0.0
- 2.1  7   o_1   c_1   n_2   cp       0.0000      0.0    2.0521      0.0    0.0000      0.0
- 2.1  7   o_1   c_1   n_2   hn2      0.0000      0.0    2.0521      0.0    0.0000      0.0
- 1.0  1   o_1   c_1   o     h*      -2.7332      0.0    2.9646      0.0   -0.0155      0.0
- 2.1  8   *     c_1   o_2   *       -2.5594      0.0    2.2013      0.0    0.0325      0.0
- 2.1  8   c     c_1   o_2   c       -2.5594      0.0    2.2013      0.0    0.0325      0.0
- 2.1  8   c     c_1   o_2   ho2     -2.9126      0.0    1.0199      0.0   -0.2077      0.0
- 2.1  6   c=1   c_1   o_2   ho2     -1.1077      0.0    2.0082      0.0    0.0000      0.0
- 2.1  6   cp    c_1   o_2   c       -1.1077      0.0    2.0082      0.0    0.0000      0.0
- 2.1  6   cp    c_1   o_2   cp      -1.1077      0.0    2.0082      0.0    0.0000      0.0
- 2.1  6   cp    c_1   o_2   ho2     -1.1077      0.0    2.0082      0.0    0.0000      0.0
- 2.1  8   h     c_1   o_2   c       -0.9993      0.0    0.2131      0.0   -0.4274      0.0
- 2.1  8   h     c_1   o_2   ho2     -1.4540      0.0    0.8387      0.0   -0.4912      0.0
- 2.1  6   o_1   c_1   o_2   c        0.0000      0.0    2.2089      0.0    0.0000      0.0
- 2.1  6   o_1   c_1   o_2   cp       0.0000      0.0    2.2089      0.0    0.0000      0.0
- 2.1  6   o_1   c_1   o_2   ho2      0.0000      0.0    2.2089      0.0    0.0000      0.0
- 2.1  7   n_2   c_2   n_2   c       -1.0632      0.0    1.5632      0.0    0.0000      0.0
- 2.1  7   n_2   c_2   n_2   cp      -1.0632      0.0    1.5632      0.0    0.0000      0.0
- 2.1  7   n_2   c_2   n_2   hn2     -1.0632      0.0    1.5632      0.0    0.0000      0.0
- 2.1  7   o_1   c_2   n_2   c        0.0000      0.0    2.0521      0.0    0.0000      0.0
- 2.1  7   o_1   c_2   n_2   cp       0.0000      0.0    2.0521      0.0    0.0000      0.0
- 2.1  7   o_1   c_2   n_2   hn2      0.0000      0.0    2.0521      0.0    0.0000      0.0
- 2.1  7   o_2   c_2   n_2   c       -1.7177      0.0    1.8863      0.0    0.0000      0.0
- 2.1  7   o_2   c_2   n_2   cp      -1.7177      0.0    1.8863      0.0    0.0000      0.0
- 2.1  7   o_2   c_2   n_2   hn2     -1.7177      0.0    1.8863      0.0    0.0000      0.0
- 2.1  7   n_2   c_2   o_2   c       -2.9522      0.0    2.4047      0.0    0.0000      0.0
- 2.1  7   n_2   c_2   o_2   cp      -2.9522      0.0    2.4047      0.0    0.0000      0.0
- 2.1  7   n_2   c_2   o_2   ho2     -2.9522      0.0    2.4047      0.0    0.0000      0.0
- 2.1  7   o_1   c_2   o_2   c        0.0000      0.0    1.8099      0.0    0.0000      0.0
- 2.1  7   o_1   c_2   o_2   cp       0.0000      0.0    1.8099      0.0    0.0000      0.0
- 2.1  7   o_1   c_2   o_2   ho2      0.0000      0.0    1.8099      0.0    0.0000      0.0
- 2.1  7   o_2   c_2   o_2   c       -2.9522      0.0    2.4047      0.0    0.0000      0.0
- 2.1  7   o_2   c_2   o_2   cp      -2.9522      0.0    2.4047      0.0    0.0000      0.0
- 2.1  7   o_2   c_2   o_2   ho2     -2.9522      0.0    2.4047      0.0    0.0000      0.0
- 1.0  1   c     cp    cp    cp       0.0000      0.0    4.4072      0.0    0.0000      0.0
- 1.0  1   c     cp    cp    h        0.0000      0.0    1.5590      0.0    0.0000      0.0
- 1.3  1   c     cp    cp    nh       0.0000      0.0    3.0202      0.0    0.0000      0.0
- 2.1  8   c_0   cp    cp    cp       0.0000      0.0    4.6282      0.0    0.0000      0.0
- 2.1  8   c_0   cp    cp    h        0.0000      0.0    2.1670      0.0    0.0000      0.0
- 2.1  6   c_1   cp    cp    cp       0.0000      0.0    4.6282      0.0    0.0000      0.0
- 2.1  6   c_1   cp    cp    h        0.0000      0.0    2.1670      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    cp       8.3667      0.0    1.1932      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    h        0.0000      0.0    3.9661      0.0    0.0000      0.0
- 2.1  7   cp    cp    cp    n_2      0.0000      0.0    3.4040      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    nh      11.5270      0.0    2.7183      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    nn       0.0000      0.0    5.3826      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    np       0.0000      0.0    4.7675      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    o        0.0000      0.0    4.8498      0.0    0.0000      0.0
- 2.1  6   cp    cp    cp    o_2      0.0000      0.0    2.5372      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    op       0.0000      0.0   10.6923      0.0    0.0000      0.0
- 2.0  5   cp    cp    cp    oz       0.0000      0.0    4.6282      0.0    0.0000      0.0
- 3.1 12   cp    cp    cp    p=       0.0000      0.0    5.4768      0.0    0.0000      0.0
- 2.2  9   cp    cp    cp    si       0.0000      0.0    4.3270      0.0    0.0000      0.0
- 1.0  1   cp    cp    cp    sp       0.0000      0.0    9.2097      0.0    0.0000      0.0
- 1.0  1   h     cp    cp    h        0.0000      0.0    1.8769      0.0    0.0000      0.0
- 2.1  7   h     cp    cp    n_2      0.0000      0.0    3.4040      0.0    0.0000      0.0
- 1.0  1   h     cp    cp    nh       0.0000      0.0    3.0202      0.0    0.0000      0.0
- 1.0  1   h     cp    cp    nn       0.0000      0.0    1.3331      0.0    0.0000      0.0
- 1.0  1   h     cp    cp    np       0.0000      0.0    3.6689      0.0    0.0000      0.0
- 1.0  1   h     cp    cp    o        0.0000      0.0    1.7234      0.0    0.0000      0.0
- 2.1  6   h     cp    cp    o_2      0.0000      0.0    2.1670      0.0    0.0000      0.0
- 1.0  1   h     cp    cp    op       0.0000      0.0    3.3516      0.0    0.0000      0.0
- 2.0  5   h     cp    cp    oz       0.0000      0.0    2.1670      0.0    0.0000      0.0
- 3.1 12   h     cp    cp    p=       0.0000      0.0    2.2698      0.0    0.0000      0.0
- 2.2  9   h     cp    cp    si       0.0000      0.0    1.5093      0.0    0.0000      0.0
- 1.0  1   h     cp    cp    sp       0.0000      0.0    3.7957      0.0    0.0000      0.0
- 1.0  1   nh    cp    cp    nh       0.0000      0.0   12.7748      0.0    0.0000      0.0
- 1.0  1   nh    cp    cp    np       0.0000      0.0    4.8266      0.0    0.0000      0.0
- 1.0  1   np    cp    cp    np       0.0000      0.0    8.8338      0.0    0.0000      0.0
- 1.0  1   np    cp    cp    op       0.0000      0.0    9.7415      0.0    0.0000      0.0
- 1.0  1   np    cp    cp    sp       0.0000      0.0    8.5974      0.0    0.0000      0.0
- 2.1  7   cp    cp    n_2   c_1      0.0000      0.0    0.8107      0.0    0.0000      0.0
- 2.1  7   cp    cp    n_2   c_2      0.0000      0.0    0.8107      0.0    0.0000      0.0
- 2.1  7   cp    cp    n_2   hn2      0.0000      0.0    0.6107      0.0    0.0000      0.0
- 1.0  1   cp    cp    nh    cp      10.8765      0.0    6.3475      0.0    0.0000      0.0
- 1.0  1   cp    cp    nh    h*       0.0000      0.0    1.8202      0.0    0.0000      0.0
- 1.0  1   cp    cp    nh    np       0.0000      0.0   10.7803      0.0    0.0000      0.0
- 1.0  1   h     cp    nh    cp       0.0000      0.0    3.7848      0.0    0.0000      0.0
- 1.0  1   h     cp    nh    h*       0.0000      0.0    1.3342      0.0    0.0000      0.0
- 1.0  1   h     cp    nh    np       0.0000      0.0    4.1751      0.0    0.0000      0.0
- 1.0  1   nh    cp    nh    cp       0.0000      0.0   23.0443      0.0    0.0000      0.0
- 1.0  1   nh    cp    nh    h*       0.0000      0.0    7.0570      0.0    0.0000      0.0
- 1.0  1   np    cp    nh    cp       0.0000      0.0   20.0173      0.0    0.0000      0.0
- 1.0  1   np    cp    nh    h*       0.0000      0.0    3.5096      0.0    0.0000      0.0
- 1.0  1   cp    cp    nn    h*       0.0000      0.0    1.2190      0.0    0.0000      0.0
- 1.0  1   np    cp    nn    h*       0.0000      0.0    2.0184      0.0    0.0000      0.0
- 1.3  1   c     cp    np    cp       0.0000      0.0    5.6183      0.0    0.0000      0.0
- 1.0  1   cp    cp    np    cp       0.0000      0.0    6.8517      0.0    0.0000      0.0
- 1.0  1   cp    cp    np    nh       0.0000      0.0    5.1942      0.0    0.0000      0.0
- 1.0  1   cp    cp    np    np       0.0000      0.0   12.0680      0.0    0.0000      0.0
- 1.0  1   h     cp    np    cp       0.0000      0.0    5.6183      0.0    0.0000      0.0
- 1.0  1   h     cp    np    nh       0.0000      0.0    5.2455      0.0    0.0000      0.0
- 1.0  1   h     cp    np    np       0.0000      0.0    6.3346      0.0    0.0000      0.0
- 1.0  1   nh    cp    np    cp       0.0000      0.0    9.7830      0.0    0.0000      0.0
- 1.0  1   nn    cp    np    cp       0.0000      0.0    6.7119      0.0    0.0000      0.0
- 1.0  1   np    cp    np    cp       0.0000      0.0    7.4664      0.0    0.0000      0.0
- 1.0  1   op    cp    np    cp       0.0000      0.0   15.3660      0.0    0.0000      0.0
- 1.0  1   op    cp    np    np       0.0000      0.0   11.8577      0.0    0.0000      0.0
- 1.0  1   sp    cp    np    cp       0.0000      0.0   13.6743      0.0    0.0000      0.0
- 1.0  1   sp    cp    np    np       0.0000      0.0   11.5762      0.0    0.0000      0.0
- 1.4  1   cp    cp    o     c        0.0000      0.0    1.5000      0.0    0.0000      0.0
- 1.0  1   cp    cp    o     h*      -0.6900      0.0    0.5097      0.0    0.0095      0.0
- 2.1  6   cp    cp    o_2   c_1      0.0000      0.0    0.4561      0.0    0.0000      0.0
- 2.1  7   cp    cp    o_2   c_2      0.0000      0.0    0.4961      0.0    0.0000      0.0
- 1.0  1   cp    cp    op    cp       0.0000      0.0   27.5402      0.0    0.0000      0.0
- 1.0  1   h     cp    op    cp       0.0000      0.0    2.6043      0.0    0.0000      0.0
- 1.0  1   np    cp    op    cp       0.0000      0.0   30.4292      0.0    0.0000      0.0
- 2.0  5   cp    cp    oz    cz      -2.4045      0.0    0.4561      0.0    0.0000      0.0
- 2.0  5   h     cp    oz    cz       0.0000      0.0    0.0000      0.0    0.0000      0.0
- 3.1 12   *     cp    p=    *       -0.2717      0.0    1.1901      0.0    0.0000      0.0
- 3.1 12   cp    cp    p=    h       -0.2717      0.0    1.1901      0.0    0.0000      0.0
- 3.1 12   cp    cp    p=    n=      -0.2717      0.0    1.1901      0.0    0.0000      0.0
- 2.2  9   cp    cp    si    c        0.0000      0.0    0.0000      0.0   -0.0231      0.0
- 2.2  9   cp    cp    si    h        0.0000      0.0    0.0000      0.0   -0.0231      0.0
- 2.2  9   cp    cp    si    si       0.0000      0.0   -0.1000      0.0   -0.0231      0.0
- 1.0  1   cp    cp    sp    cp       0.0000      0.0   31.5576      0.0    0.0000      0.0
- 1.0  1   h     cp    sp    cp       0.0000      0.0    4.2145      0.0    0.0000      0.0
- 1.0  1   np    cp    sp    cp       0.0000      0.0   21.1715      0.0    0.0000      0.0
- 1.1  1   nr    cr    n=    c       -7.3589      0.0    0.4643      0.0   -0.1098      0.0
- 1.1  1   nr    cr    n=1   c       -7.3589      0.0    0.4643      0.0   -0.1098      0.0
- 1.1  1   nr    cr    n=2   c       -7.3589      0.0    0.4643      0.0   -0.1098      0.0
- 1.1  1   n=    cr    nr    h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
- 1.1  1   n=1   cr    nr    h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
- 1.1  1   n=2   cr    nr    h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
- 1.1  1   nr    cr    nr    h*      -7.2378      0.0    1.9150      0.0    0.1436      0.0
- 2.0  5   oo    cz    oz    c       -4.2342      0.0    1.8099      0.0    0.0000      0.0
- 2.0  5   oo    cz    oz    cp      -3.4253      0.0    2.3292      0.0    0.0000      0.0
- 2.0  5   oo    cz    oz    ho2     -3.0147      0.0    1.6536      0.0    0.0000      0.0
- 2.0  5   oz    cz    oz    c       -4.0149      0.0    1.8643      0.0    0.0000      0.0
- 2.0  5   oz    cz    oz    cp      -3.2773      0.0    1.3788      0.0    0.0000      0.0
- 2.0  5   oz    cz    oz    ho2     -3.0513      0.0    1.4279      0.0   -0.1216      0.0
- 3.1 12   *     n     p=    *        0.0000      0.0    0.0000      0.0    0.0000      0.0
- 3.1 12   h*    n     p=    h        0.0000      0.0    0.0000      0.0    0.0000      0.0
- 3.1 12   h*    n     p=    n=       0.0000      0.0    0.0000      0.0    0.0000      0.0
- 3.1 12   h*    n     p=    o        0.0000      0.0    0.0000      0.0    0.0000      0.0
- 3.1 12   *     n=    p=    *        0.0000      0.0    0.0000      0.0   -0.3500      0.0
- 3.1 12   h*    n=    p=    cl       0.0000      0.0    0.0000      0.0   -0.3500      0.0
- 3.1 12   h*    n=    p=    cp       0.0000      0.0    0.0000      0.0   -0.3500      0.0
- 3.1 12   h*    n=    p=    f        0.0000      0.0    0.0000      0.0   -0.3500      0.0
- 3.1 12   h*    n=    p=    h        0.0000      0.0    0.0000      0.0   -0.3500      0.0
- 3.1 12   h*    n=    p=    o        0.0000      0.0    0.0000      0.0   -0.3500      0.0
- 3.1 12   p=    n=    p=    h        0.0000      0.0    0.0000      0.0    0.0000      0.0
- 3.1 12   p=    n=    p=    n=       0.0000      0.0    0.0000      0.0    0.0000      0.0
- 1.0  1   cp    nh    np    cp       0.0000      0.0   14.4766      0.0    0.0000      0.0
- 1.0  1   h*    nh    np    cp       0.0000      0.0    7.4549      0.0    0.0000      0.0
- 1.0  1   cp    np    np    cp       0.0000      0.0   13.7232      0.0    0.0000      0.0
- 3.1 12   *     o     p=    *        5.7083      0.0    2.1176      0.0    0.0000      0.0
- 3.1 12   h*    o     p=    h        5.7083      0.0    2.1176      0.0    0.0000      0.0
- 3.1 12   h*    o     p=    n=       5.7083      0.0    2.1176      0.0    0.0000      0.0
- 3.1 12   h*    o     p=    o        5.7083      0.0    2.1176      0.0    0.0000      0.0
- 3.0 10   az    oas   sz    oas     -4.8417      0.0   -0.6233      0.0   -1.7530      0.0
- 3.0 10   az    oas   sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
- 3.0 10   az    oas   sz    osh      1.0239      0.0    0.2734      0.0    0.0173      0.0
- 3.0 10   az    oas   sz    oss      0.2875      0.0    1.0574      0.0   -0.0222      0.0
- 3.0 10   az    ob    sz    oas    -23.4547      0.0    5.3019      0.0    1.7206      0.0
- 3.0 10   az    ob    sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
- 3.0 10   az    ob    sz    osh    -20.7064      0.0    4.3987      0.0   -0.5242      0.0
- 3.0 10   az    ob    sz    oss    -23.4547      0.0    5.3019      0.0    1.7206      0.0
- 3.0 10   hb    ob    sz    oas    -15.3826      0.0   -4.7952      0.0    0.6596      0.0
- 3.0 10   hb    ob    sz    ob     -12.5965      0.0   -5.0843      0.0    0.2414      0.0
- 3.0 10   hb    ob    sz    osh    -12.5965      0.0   -5.0843      0.0    0.2414      0.0
- 3.0 10   hb    ob    sz    oss    -15.3826      0.0   -4.7952      0.0    0.6596      0.0
- 3.0 10   hos   ob    sz    ob      -0.5851      0.0   -1.4467      0.0   -0.3115      0.0
- 3.0 10   sz    ob    sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
- 3.0 10   hos   osh   sz    oas      1.1145      0.0   -0.4708      0.0   -0.3937      0.0
- 3.0 10   hos   osh   sz    ob      -0.5851      0.0   -1.4467      0.0   -0.3115      0.0
- 3.0 10   hos   osh   sz    osh      0.4627      0.0    0.1147      0.0    0.0390      0.0
- 3.0 10   hos   osh   sz    oss      2.3777      0.0   -0.0069      0.0   -0.5244      0.0
- 1.0  4   h*    osi   sio   c       -0.6741      0.0    0.3661      0.0   -0.1008      0.0
- 1.0  4   h*    osi   sio   h       -0.7720      0.0    0.9364      0.0   -0.1169      0.0
- 1.0  4   h*    osi   sio   osi     -0.6741      0.0    0.3661      0.0   -0.1008      0.0
- 1.0  4   sio   osi   sio   c        0.0000      0.0    0.0000      0.0   -0.1300      0.0
- 1.0  4   sio   osi   sio   h        0.0000      0.0    0.0000      0.0   -0.1300      0.0
- 1.0  4   sio   osi   sio   osi      0.3000      0.0    0.3658      0.0    0.0000      0.0
- 3.0 10   sz    oss   sz    oas     -0.3747      0.0    0.3232      0.0   -0.0194      0.0
- 3.0 10   sz    oss   sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
- 3.0 10   sz    oss   sz    osh     -0.2403      0.0    0.1673      0.0    0.0002      0.0
- 3.0 10   sz    oss   sz    oss     -0.3417      0.0    0.0961      0.0    0.1683      0.0
- 1.0  1   c     s     s     c       -1.8578      0.0   -3.8321      0.0   -0.4469      0.0
- 1.0  1   c     s     s     h       -0.4956      0.0   -3.4601      0.0   -0.2482      0.0
- 1.0  1   h     s     s     h       -0.0528      0.0   -3.5171      0.0   -0.2394      0.0
- 2.2  9   c     si    si    c        0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   c     si    si    cp       0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   c     si    si    h        0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   c     si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   cp    si    si    cp       0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   cp    si    si    h        0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   cp    si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   h     si    si    h        0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   h     si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
- 2.2  9   si    si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
-
-
-#wilson_out_of_plane  cff91
-
-> E = K * (Chi - Chi0)^2
-
-!Ver Ref    I     J     K     L       KChi      Chi0
-!--- ---  ----- ----- ----- -----   --------  ---------
- 1.0  1   nr    c+    nr    nr       54.4060     0.0000
- 1.0  1   c     c-    o-    o-       44.1500     0.0000
- 1.0  1   h     c-    o-    o-       45.7520     0.0000
- 1.0  1   c     c=    c     c=        2.0568     0.0000
- 1.0  1   c     c=    c=    h         2.0765     0.0000
- 1.0  1   c=    c=    h     h         2.8561     0.0000
- 1.0  1   c     c_0   c     o_1      38.7949     0.0000
- 1.0  1   c     c_0   cp    o_1      38.7949     0.0000
- 1.0  1   c     c_0   h     o_1      38.4069     0.0000
- 1.0  1   c     c_0   o     o_1      46.9264     0.0000
- 1.0  1   cp    c_0   cp    o_1      38.7949     0.0000
- 1.0  1   cp    c_0   h     o_1      38.4069     0.0000
- 1.0  1   h     c_0   h     o_1      37.8733     0.0000
- 1.0  1   h     c_0   o     o_1      45.3800     0.0000
- 2.1  8   c     c_1   n_2   o_1      24.3329     0.0000
- 2.1  8   c     c_1   o_1   o_2      46.9264     0.0000
- 2.1  8   cp    c_1   n_2   o_1      49.3740     0.0000
- 2.1  6   cp    c_1   o_1   o_2      49.3740     0.0000
- 2.1  7   h     c_1   n_2   o_1      23.1691     0.0000
- 2.1  8   h     c_1   o_1   o_2      45.3800     0.0000
- 2.1  7   n_2   c_2   n_2   o_1      59.3740     0.0000
- 2.1  7   n_2   c_2   o_1   o_2      49.3740     0.0000
- 2.1  7   o_1   c_2   o_2   o_2      51.6374     0.0000
- 2.0  5   c     cp    cp    cp        7.8153     0.0000
- 1.0  1   c     cp    cp    cp        6.9644     0.0000
- 1.3  1   c     cp    cp    np       10.4920     0.0000
- 2.1  6   c_1   cp    cp    cp       17.0526     0.0000
- 1.0  1   cp    cp    cp    cp        7.1794     0.0000
- 3.1 12   cp    cp    cp    h         4.8912     0.0000
- 1.0  1   cp    cp    cp    h         7.6012     0.0000
- 2.1  7   cp    cp    cp    n_2      17.0526     0.0000
- 1.0  1   cp    cp    cp    nh        8.3206     0.0000
- 1.0  1   cp    cp    cp    nn       10.7855     0.0000
- 1.0  1   cp    cp    cp    o        13.0421     0.0000
- 2.1  6   cp    cp    cp    o_2      -8.8126     0.0000
- 2.0  5   cp    cp    cp    oz       19.8126     0.0000
- 3.1 12   cp    cp    cp    p=        6.7092     0.0000
- 2.2  9   cp    cp    cp    si        5.3654     0.0000
- 1.0  1   cp    cp    h     nh        7.9682     0.0000
- 1.0  1   cp    cp    h     np       10.4920     0.0000
- 1.0  1   cp    cp    h     op        8.1654     0.0000
- 1.0  1   cp    cp    h     sp        5.5684     0.0000
- 1.0  1   h     cp    nh    nh       10.2877     0.0000
- 1.0  1   h     cp    nh    np        8.8464     0.0000
- 1.0  1   h     cp    np    np       14.3802     0.0000
- 1.0  1   h     cp    np    op       10.8102     0.0000
- 1.0  1   h     cp    np    sp        7.3414     0.0000
- 1.0  1   nn    cp    np    np       15.0921     0.0000
- 1.1  1   n=    cr    nr    nr       54.4060     0.0000
- 2.0  5   oo    cz    oz    oz       51.6374     0.0000
- 1.0  1   c     n     c     c_1       0.0000     0.0000
- 1.0  1   c     n     c_1   h*        0.0000     0.0000
- 1.0  1   c_1   n     c_1   h*        0.0000     0.0000
- 1.0  1   c_1   n     h*    h*        0.0000     0.0000
- 1.1  1   c     n=    cr    h*        0.3176     0.0000
- 2.1  8   c     n_2   c_1   hn2      -5.3119     0.0000
- 2.1  7   c     n_2   c_2   hn2      -5.3119     0.0000
- 2.1  8   c_1   n_2   cp    hn2       4.4181     0.0000
- 2.1  8   c_1   n_2   hn2   hn2      -6.5636     0.0000
- 2.1  7   c_2   n_2   cp    hn2       4.4181     0.0000
- 2.1  7   c_2   n_2   hn2   hn2      -6.5636     0.0000
- 1.0  1   c     na    c     c         0.0000     0.0000
- 1.0  1   c     na    c     h*        0.0000     0.0000
- 1.0  1   c     na    h*    h*        0.0000     0.0000
- 1.0  1   cp    nh    cp    h*        5.9154     0.0000
- 1.0  1   cp    nh    h*    np        4.9959     0.0000
- 1.0  1   cp    nn    h*    h*        0.0000     0.0000
- 1.0  1   c     nr    c+    h*        0.3176     0.0000
- 1.0  1   c+    nr    h*    h*        1.0035     0.0000
- 1.1  1   cr    nr    h*    h*        1.0035     0.0000
- 3.0 10   az    ob    hb    sz      116.0100     3.8934
-
-
-#wilson_out_of_plane  cff91_auto
-
-> E = K * (Chi - Chi0)^2
-
-!Ver Ref    I     J     K     L       KChi      Chi0
-!--- ---  ----- ----- ----- -----   --------  ---------
- 2.0  1   *     c'_   *     *        36.0000     0.0000
- 2.0  1   *     c+_   *     *        54.4060     0.0000
- 2.0  1   *     c=_   *     *         2.0568     0.0000
- 2.0  1   *     cp_   *     *        10.0000     0.0000
- 2.0  1   *     n=_   *     *         0.5000     0.0000
- 2.0  1   *     n_    *     *         0.1000     0.0000
- 2.0  1   *     na_   *     *         0.0000     0.0000
- 2.0  1   *     np_   *     *         5.5000     0.0000
- 2.0  1   *     nr_   *     *         1.0035     0.0000
- 2.0  1   *     o_    *     *         0.0000     0.0000
- 2.0  1   *     p_    *     *         0.0000     0.0000
- 2.0  1   *     s_    *     *         0.0000     0.0000
-
-
-#nonbond(9-6)         cff91
-
-> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
-> where    r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
->
->        eps(ij) = 2 sqrt(eps(i) * eps(j)) * 
->                   r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
-
-@type r-eps
-@combination sixth-power
-
-!Ver Ref    I          r             eps
-!--- ---  -----   -------------  -----------
- 2.1 11      Ag         3.0222      4.10020
- 2.1 11      Al         2.9964      3.32320
- 2.1 11      Au         3.0177      6.09800
- 2.0  3      Br         4.2150      0.30500
- 2.0  3      Cl         3.9150      0.30500
- 2.1 11      Cr         2.6764      5.80440
- 2.1 11      Cu         2.6775      3.81870
- 2.1 11      Fe         2.6595     13.88920
- 2.1 11      K          4.8858      0.74410
- 2.1 11      Li         3.2494      0.72140
- 2.1 11      Mo         2.9184      9.78710
- 2.1 11      Na         3.9624      0.73800
- 2.1 11      Ni         2.6105      5.07370
- 2.1 11      Pb         3.6541     34.18600
- 2.1 11      Pd         2.8810      6.08460
- 2.1 11      Pt         2.9034      9.14470
- 2.1 11      Sn         2.9927      4.84330
- 2.1 11      W          2.9344     12.04700
- 2.1  8      ar         3.8400      0.24640
- 3.0 10      az         0.0001      0.00000
- 2.1  8      br         4.3000      0.34890
- 2.0  1      c          4.0100      0.05400
- 2.0  1      c+         3.3080      0.12000
- 2.0  1      c-         3.9080      0.12000
- 2.1  8      c=         3.9000      0.06400
- 2.0  1      c=         4.0100      0.06400
- 2.0  1      c=1        4.0100      0.06400
- 2.0  1      c=2        4.0100      0.06400
- 2.0  1      c_0        3.3080      0.12000
- 2.1  6      c_1        3.8100      0.12000
- 2.1  7      c_2        3.8100      0.12000
- 2.1  8      ca+        3.9800      0.30150
- 2.1  8      cl         3.9200      0.22470
- 2.0  1      cp         4.0100      0.06400
- 2.0  1      cr         3.3080      0.12000
- 2.0  1      ct         4.0100      0.06400
- 2.0  5      cz         3.9000      0.06400
- 2.1  8      f          3.2000      0.05980
- 2.0  1      h          2.9950      0.02000
- 2.0  1      h*         1.0980      0.01300
- 2.0  1      h+         1.0980      0.01300
- 3.0 10      hb         1.2149      5.23020
- 2.1  8      he         2.9000      0.02030
- 2.1  7      hn2        1.6500      0.01300
- 2.1  6      ho2        1.1100      0.01300
- 2.0  5      ho2        1.0100      0.15000
- 3.0 10      hoa        1.2879      3.68600
- 3.0 10      hos        2.3541      0.09880
- 2.2  9      hsi        2.9400      0.02300
- 2.0  3      i          4.8000      0.40000
- 2.1  8      kr         4.3000      0.40280
- 2.0  1      n          4.0700      0.10600
- 2.0  1      n+         3.2620      0.06500
- 3.1 12      n=         3.8000      0.08000
- 2.0  1      n=         4.1210      0.06200
- 2.0  1      n=1        4.1210      0.06200
- 2.0  1      n=2        4.1210      0.06200
- 2.1  7      n_2        3.6000      0.10600
- 2.0  1      na         4.0700      0.06500
- 2.1  8      ne         3.1300      0.07090
- 2.0  1      nh         4.0700      0.13400
- 2.0  1      nn         4.0700      0.06500
- 2.0  1      np         3.5700      0.04100
- 2.0  1      nr         4.0700      0.10600
- 2.0  1      nt         3.5700      0.06500
- 2.1  8      nz         3.7500      0.06500
- 2.0  1      nz         3.5700      0.06500
- 2.0  1      o          3.5350      0.24000
- 2.0  1      o*         3.6080      0.27400
- 2.0  1      o-         3.5960      0.16700
- 2.1  8      o=         3.5350      0.06000
- 2.1  6      o_1        3.3000      0.26700
- 2.0  1      o_1        3.5350      0.26700
- 2.1  6      o_2        3.4200      0.24000
- 3.0 10      oah        3.7245      0.10260
- 3.0 10      oas        5.2591      0.01290
- 3.0 10      ob         5.2191      0.01350
- 2.0  5      oo         3.2000      0.25700
- 2.0  1      op         3.5350      0.10900
- 3.0 10      osh        3.4618      0.15910
- 1.0  4      osi        3.3500      0.24000
- 3.0 10      oss        3.4506      0.16220
- 2.0  5      oz         3.3200      0.24000
- 2.0  3      p          4.2950      0.21500
- 3.1 12      p=         4.3000      0.21500
- 2.0  1      s          4.0270      0.07100
- 2.1  8      s'         4.0270      0.25000
- 2.0  1      s'         4.0270      0.07100
- 2.2  9      si         4.4500      0.19000
- 2.0  3      si         4.4350      0.09500
- 1.0  4      sio        4.2840      0.07000
- 2.0  1      sp         4.0270      0.07100
- 3.0 10      sz         0.0001      0.00000
- 2.1  8      xe         4.5600      0.45500
-
-
-#bond-bond            cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref    I     J     K      K(b,b')
-!--- ---  ----- ----- -----   --------
- 3.0 10   oah   az    oah      16.7944
- 3.0 10   oah   az    oas      25.1407
- 3.0 10   oah   az    ob       41.5999
- 3.0 10   oas   az    oas     -108.1740
- 3.0 10   oas   az    ob       52.7878
- 1.0  1   c     c     c         0.0000
- 1.0  1   c     c     c-       16.4650
- 1.0  1   c     c     c=        7.7827
- 1.0  1   c     c     c=1       7.7827
- 1.0  1   c     c     c=2       7.7827
- 1.0  1   c     c     c_0      16.1683
- 2.1  8   c     c     c_1       5.4199
- 1.3  1   c     c     cp        0.0000
- 1.0  1   c     c     h         3.3872
- 1.0  1   c     c     n         3.5446
- 1.0  1   c     c     n+       16.4280
- 1.1  1   c     c     n=       22.7100
- 1.1  1   c     c     n=1      22.7100
- 1.1  1   c     c     n=2      22.7100
- 2.1  7   c     c     n_2      11.1849
- 1.0  1   c     c     na        4.6217
- 1.0  1   c     c     nr       22.7100
- 1.0  1   c     c     o        11.4318
- 2.1  6   c     c     o_2      23.2647
- 1.0  4   c     c     oz       23.2647
- 1.0  1   c     c     s        10.9186
- 1.0  1   c-    c     h        -1.1701
- 1.3  1   c-    c     n         0.0000
- 1.0  1   c=    c     c=        3.3730
- 1.0  1   c=    c     c=1       3.3730
- 1.0  1   c=    c     c=2       3.3730
- 1.0  1   c=    c     h         9.9922
- 1.0  1   c=1   c     c=1       3.3730
- 1.0  1   c=1   c     c=2       3.3730
- 1.0  1   c=1   c     h         9.9922
- 1.0  1   c=2   c     c=2       3.3730
- 1.0  1   c=2   c     h         9.9922
- 1.0  1   c_0   c     h         2.2522
- 1.0  1   c_0   c     o         6.2211
- 2.1  8   c_1   c     h         0.7115
- 1.0  1   c_1   c     n        -3.8353
- 1.3  1   c_1   c     n+        0.0000
- 1.0  1   cp    c     h         2.9168
- 1.0  1   h     c     h         5.3316
- 1.0  1   h     c     n        15.2994
- 1.0  1   h     c     n+       -1.4797
- 1.1  1   h     c     n=        5.6638
- 1.1  1   h     c     n=1       5.6638
- 1.1  1   h     c     n=2       5.6638
- 2.1  7   h     c     n_2      16.1478
- 1.0  1   h     c     na       12.4260
- 1.0  1   h     c     nr        5.6638
- 1.0  1   h     c     o        23.1979
- 2.1  6   h     c     o_2       5.6454
- 1.0  4   h     c     oz        5.6454
- 1.0  1   h     c     s         7.0463
- 2.2  9   h     c     si        1.6561
- 1.0  4   h     c     sio       6.3820
- 2.1  6   o_2   c     o_2       8.2983
- 1.0  4   oz    c     oz        8.2983
- 1.0  1   s     c     s       -22.3144
- 1.0  1   nr    c+    nr       88.8170
- 1.0  1   c     c-    o-       57.8750
- 1.0  1   h     c-    o-       55.5960
- 1.0  1   o-    c-    o-      166.5900
- 1.0  1   c     c=    c         3.3730
- 1.0  1   c     c=    c=       17.7913
- 1.0  1   c     c=    c=1      17.7913
- 1.0  1   c     c=    c=2      17.7913
- 1.0  1   c     c=    h         3.4394
- 1.0  1   c=    c=    h        10.1047
- 1.0  1   c=1   c=    h        10.1047
- 1.0  1   c=2   c=    h        10.1047
- 1.0  1   h     c=    h         4.8506
- 2.1  8   o-    c=    o-      170.0000
- 2.1  8   s'    c=    s'      120.0000
- 1.0  1   c     c=1   c         3.3730
- 1.0  1   c     c=1   c=       17.7913
- 1.0  1   c     c=1   c=1      17.7913
- 1.0  1   c     c=1   c=2      17.7913
- 1.0  1   c     c=1   h         3.4394
- 1.0  1   c=    c=1   h        10.1047
- 1.0  1   c=1   c=1   h        10.1047
- 1.0  1   c=2   c=1   h        10.1047
- 1.0  1   h     c=1   h         4.8506
- 1.0  1   c     c=2   c         3.3730
- 1.0  1   c     c=2   c=       17.7913
- 1.0  1   c     c=2   c=1      17.7913
- 1.0  1   c     c=2   c=2      17.7913
- 1.0  1   c     c=2   h         3.4394
- 1.0  1   c=    c=2   h        10.1047
- 1.0  1   c=1   c=2   h        10.1047
- 1.0  1   c=2   c=2   h        10.1047
- 1.0  1   h     c=2   h         4.8506
- 1.0  1   c     c_0   c        -7.1992
- 1.0  1   c     c_0   h        -6.8198
- 1.0  1   c     c_0   o_1      77.5201
- 1.0  1   h     c_0   h        -1.1646
- 1.0  1   h     c_0   o_1      72.7273
- 1.0  1   o     c_0   o_1     210.1813
- 2.1  8   c     c_1   n_2      56.4788
- 2.1  8   c     c_1   o_1      46.0685
- 2.1  8   c     c_1   o_2      19.1069
- 2.1  8   cp    c_1   n_2      69.9445
- 2.1  6   cp    c_1   o_1     116.9445
- 2.1  6   cp    c_1   o_2      69.9445
- 2.1  8   h     c_1   n_2       2.8000
- 2.1  8   h     c_1   o_1      42.1741
- 2.1  8   h     c_1   o_2      33.1111
- 1.0  1   n     c_1   n        25.9530
- 1.0  1   n     c_1   o_1     138.4954
- 2.1  8   n_2   c_1   o_1     116.9445
- 2.1  8   n_2   c_1   o_2      84.5263
- 2.1  6   o_1   c_1   o_2     121.4880
- 2.1  7   n_2   c_2   n_2      84.5263
- 2.1  7   n_2   c_2   o_1     115.4645
- 2.1  7   n_2   c_2   o_2      84.5263
- 2.1  7   o_1   c_2   o_2     122.4966
- 2.1  7   o_2   c_2   o_2      83.7102
- 1.0  1   c     cp    cp       12.0676
- 1.3  1   c     cp    np        0.0000
- 2.1  6   c_1   cp    cp       37.8749
- 1.0  1   cp    cp    cp       68.2856
- 1.0  1   cp    cp    h         1.0795
- 2.1  7   cp    cp    n_2      37.8749
- 1.0  1   cp    cp    nh       70.0451
- 1.0  1   cp    cp    nn       46.9513
- 1.0  1   cp    cp    np      104.8601
- 1.0  1   cp    cp    o        48.4754
- 2.1  6   cp    cp    o_2      30.3889
- 1.0  1   cp    cp    op       80.0290
- 1.0  4   cp    cp    oz       30.3889
- 2.2  9   cp    cp    si       21.3938
- 1.0  1   cp    cp    sp       72.5954
- 1.0  1   h     cp    nh        0.8510
- 1.0  1   h     cp    np       11.4027
- 2.1  6   h     cp    o_2       4.5800
- 1.0  1   h     cp    op        2.1806
- 1.0  4   h     cp    oz        4.5800
- 1.0  1   h     cp    sp       -1.0209
- 1.0  1   nh    cp    nh       97.2420
- 1.0  1   nh    cp    np      124.5049
- 1.0  1   nn    cp    np       99.2160
- 1.0  1   np    cp    np      125.0057
- 1.0  1   np    cp    op      139.6091
- 1.0  1   np    cp    sp      123.7272
- 1.1  1   n=    cr    nr      116.9445
- 1.1  1   n=1   cr    nr      116.9445
- 1.1  1   n=2   cr    nr      116.9445
- 1.1  1   nr    cr    nr       25.9530
- 1.0  4   oo    cz    oz      122.4966
- 1.0  4   oz    cz    oz       83.7102
- 1.0  1   c     n     c        -1.4980
- 1.0  1   c     n     c_1      12.1186
- 1.0  1   c     n     h*       -3.4710
- 1.0  1   c_1   n     c_1      25.9530
- 1.0  1   c_1   n     h*       -4.3126
- 1.0  1   h*    n     h*       -0.5655
- 1.0  1   c     n+    c        14.9590
- 1.0  1   c     n+    h+        8.6951
- 1.0  1   h+    n+    h+        2.8266
- 1.1  1   c     n=    cr       48.6960
- 2.1  8   c     n_2   c_1      27.8556
- 2.1  7   c     n_2   c_2      27.8556
- 2.1  7   c     n_2   hn2       5.2897
- 2.1  8   c_1   n_2   cp       41.4233
- 2.1  8   c_1   n_2   hn2       8.6253
- 2.1  7   c_2   n_2   cp       41.4233
- 2.1  7   c_2   n_2   hn2       8.6253
- 2.1  7   cp    n_2   hn2       8.2930
- 2.1  7   hn2   n_2   hn2      10.2817
- 1.0  1   c     na    c        -2.1113
- 1.0  1   c     na    h*       -6.4168
- 1.0  1   h*    na    h*       -1.8749
- 1.0  1   cp    nh    cp       97.2420
- 1.0  1   cp    nh    h*        0.5187
- 1.1  1   cp    nh    hi        0.5187
- 1.0  1   cp    nh    np       99.0082
- 1.0  1   h*    nh    np        2.0609
- 1.1  1   hi    nh    np        2.0609
- 1.0  1   cp    nn    h*        4.5393
- 1.0  1   h*    nn    h*       -9.9447
- 1.0  1   cp    np    cp      125.0057
- 1.0  1   cp    np    nh       94.4808
- 1.0  1   cp    np    np      140.0177
- 1.0  1   c     nr    c+       48.6960
- 1.0  1   c     nr    h*       12.5630
- 1.0  1   c+    nr    h*       15.7970
- 1.1  1   cr    nr    h*        0.0000
- 1.0  1   h*    nr    h*        1.4574
- 1.0  1   c     o     c        -7.1131
- 1.0  1   c     o     c_0      26.1360
- 1.0  1   c     o     h*       -9.6879
- 1.0  1   c_0   o     h*       -6.2138
- 1.0  1   cp    o     h*       20.6577
- 1.2  1   h*    o*    h*       -9.5000
- 2.1  6   c     o_2   c_1      45.4503
- 2.1  7   c     o_2   c_2      42.0941
- 2.1  6   c_1   o_2   cp       69.5999
- 2.1  6   c_1   o_2   ho2       9.5671
- 2.1  7   c_2   o_2   cp       69.5999
- 2.1  7   c_2   o_2   ho2       6.9326
- 3.0 10   az    oah   hoa       1.0500
- 3.0 10   az    oas   sz       33.7345
- 3.0 10   az    ob    hb       28.4668
- 3.0 10   az    ob    sz       79.6629
- 3.0 10   hb    ob    sz      -21.7346
- 1.0  1   cp    op    cp      109.9080
- 3.0 10   hos   osh   sz        8.8125
- 1.0  4   h*    osi   sio       6.3820
- 1.0  4   sio   osi   sio      41.1143
- 3.0 10   sz    oss   sz      178.8840
- 1.0  4   c     oz    cz       42.0941
- 1.0  4   cp    oz    cz       69.5999
- 1.0  4   cz    oz    h         9.8230
- 1.0  4   cz    oz    ho2       6.9326
- 3.1 12   h     p=    h        20.0000
- 1.0  1   c     s     c       -22.3144
- 1.0  1   c     s     h        -0.5700
- 1.0  1   c     s     s        -3.6612
- 1.0  1   h     s     h        -0.9847
- 1.0  1   h     s     s        -0.0556
- 2.1  8   o-    s'    o-       40.0000
- 2.2  9   c     si    c         3.7419
- 2.2  9   c     si    h         3.9264
- 2.2  9   c     si    si        2.3030
- 2.2  9   cp    si    h         3.9340
- 2.2  9   h     si    h         4.6408
- 2.2  9   h     si    si        3.5172
- 2.2  9   si    si    si        6.0704
- 1.0  4   c     sio   c         5.4896
- 1.0  4   c     sio   h         4.6016
- 1.0  4   c     sio   osi       5.4896
- 1.0  4   h     sio   h         2.9645
- 1.0  4   h     sio   osi      11.6183
- 1.0  4   osi   sio   osi      41.1143
- 1.0  1   cp    sp    cp        4.0747
- 3.0 10   oas   sz    osh     109.4200
- 3.0 10   oas   sz    oss      41.0346
- 3.0 10   ob    sz    osh       0.9313
- 3.0 10   ob    sz    oss      61.5679
- 3.0 10   osh   sz    osh      72.1792
- 3.0 10   osh   sz    oss      25.1384
- 3.0 10   oss   sz    oss     178.8840
-
-
-#bond-bond_1_3        cff91
-
-> E = K(b,b') * (R - R0) * (R' - R0')
-
-!Ver Ref    I     J     K     L      K(b,b')
-!--- ---  ----- ----- ----- -----   --------
- 1.0  1   h     c     cp    cp       -3.4826
- 1.0  1   c     cp    cp    cp        2.5085
- 1.0  1   c     cp    cp    h         0.8743
- 2.1  8   cp    cp    cp    cp       53.0000
- 1.0  1   cp    cp    cp    cp      -73.6169
- 1.0  1   cp    cp    cp    h        -6.2741
- 1.0  1   cp    cp    cp    nh      -40.3954
- 1.0  1   cp    cp    cp    nn       -9.7999
- 1.0  1   cp    cp    cp    np      -114.6133
- 1.0  1   cp    cp    cp    o        -2.2436
- 1.0  1   cp    cp    cp    op      -73.8410
- 1.0  1   cp    cp    cp    sp      -54.3603
- 1.0  1   h     cp    cp    h        -1.7077
- 1.0  1   h     cp    cp    nh       -6.2449
- 1.0  1   h     cp    cp    nn       -1.0746
- 1.0  1   h     cp    cp    np        0.7474
- 1.0  1   h     cp    cp    o         2.0517
- 1.0  1   h     cp    cp    op       -1.7133
- 1.0  1   h     cp    cp    sp        0.5491
- 1.0  1   nh    cp    cp    nh      -71.6221
- 1.0  1   nh    cp    cp    np      -54.0505
- 1.0  1   np    cp    cp    np      -133.9418
- 1.0  1   np    cp    cp    op      -114.6594
- 1.0  1   np    cp    cp    sp      -87.1462
- 1.0  1   cp    cp    nh    cp      -40.3954
- 1.0  1   cp    cp    nh    h*      -23.4360
- 1.1  1   cp    cp    nh    hi      -23.4360
- 1.0  1   cp    cp    nh    np      -66.7435
- 1.0  1   h     cp    nh    cp       -6.2449
- 1.0  1   h     cp    nh    h*       -1.9118
- 1.1  1   h     cp    nh    hi       -1.9118
- 1.0  1   h     cp    nh    np       -1.3024
- 1.0  1   nh    cp    nh    cp      -71.6221
- 1.0  1   nh    cp    nh    h*      -16.8062
- 1.1  1   nh    cp    nh    hi      -16.8062
- 1.0  1   np    cp    nh    cp      -54.0505
- 1.0  1   np    cp    nh    h*      -33.0647
- 1.1  1   np    cp    nh    hi      -33.0647
- 1.0  1   cp    cp    nn    h*        4.2366
- 1.0  1   np    cp    nn    h*       -5.1852
- 1.0  1   cp    cp    np    cp      -114.6133
- 1.0  1   cp    cp    np    nh      -66.7435
- 1.0  1   cp    cp    np    np      -149.4151
- 1.0  1   h     cp    np    cp        0.7474
- 1.0  1   h     cp    np    nh       -1.3024
- 1.0  1   h     cp    np    np       -3.4334
- 1.0  1   nh    cp    np    cp      -54.0505
- 1.0  1   nn    cp    np    cp        6.4383
- 1.0  1   np    cp    np    cp      -133.9418
- 1.0  1   op    cp    np    cp      -114.6594
- 1.0  1   op    cp    np    np      -101.5242
- 1.0  1   sp    cp    np    cp      -87.1462
- 1.0  1   sp    cp    np    np      -89.5542
- 1.0  1   cp    cp    o     h*        1.1590
- 1.0  1   cp    cp    op    cp      -73.8410
- 1.0  1   h     cp    op    cp       -1.7133
- 1.0  1   np    cp    op    cp      -114.6594
- 1.0  1   cp    cp    sp    cp      -54.3603
- 1.0  1   h     cp    sp    cp        0.5491
- 1.0  1   np    cp    sp    cp      -87.1462
- 1.0  1   cp    nh    np    cp      -54.0505
- 1.0  1   h*    nh    np    cp      -33.0647
- 1.1  1   hi    nh    np    cp      -33.0647
- 1.0  1   cp    np    np    cp      -133.9418
-
-
-#bond-angle           cff91
-
-> E = K * (R - R0) * (Theta - Theta0)
-
-!Ver Ref    I     J     K     K(b,theta)  K(b',theta)
-!--- ---  ----- ----- -----   ----------  -----------
- 3.0 10   oah   az    oah       21.5223
- 3.0 10   oah   az    oas        5.5077      45.3577
- 3.0 10   oah   az    ob        28.6676      39.7369
- 3.0 10   oas   az    oas       72.8961
- 3.0 10   oas   az    ob        56.3309      50.5314
- 1.0  1   c     c     c          8.0160
- 1.0  1   c     c     c*        17.6996      13.7504
- 1.0  1   c     c     c-        23.0840      19.1590
- 1.0  1   c     c     c=        15.9818      18.9779
- 1.0  1   c     c     c=1       15.9818      18.9779
- 1.0  1   c     c     c=2       15.9818      18.9779
- 2.1  8   c     c     c_1       18.1678      15.8758
- 1.3  1   c     c     cp         0.0000       0.0000
- 1.0  1   c     c     h         20.7540      11.4210
- 1.0  1   c     c     n         -5.4790       4.6031
- 1.0  1   c     c     n+        14.0620      49.7730
- 1.1  1   c     c     n=        19.2440      59.4220
- 1.1  1   c     c     n=1       19.2440      59.4220
- 1.1  1   c     c     n=2       19.2440      59.4220
- 2.1  7   c     c     n_2       18.3324      46.2073
- 1.0  1   c     c     na         6.0876      16.5702
- 1.0  1   c     c     nr        19.2440      59.4220
- 1.0  1   c     c     o          2.6868      20.4033
- 2.1  6   c     c     o_2       23.3920      47.9487
- 2.0  5   c     c     oz        23.3920      47.9487
- 1.0  1   c     c     s         -3.5621      22.3865
- 1.0  1   c*    c     h         15.5988      14.6287
- 1.0  1   c-    c     h         11.8650      14.9650
- 1.3  1   c-    c     n          0.0000       0.0000
- 1.0  1   c=    c     c=         8.2266
- 1.0  1   c=    c     c=1        8.2266       8.2266
- 1.0  1   c=    c     c=2        8.2266       8.2266
- 1.0  1   c=    c     h         20.8767      14.2741
- 1.0  1   c=1   c     c=1        8.2266
- 1.0  1   c=1   c     c=2        8.2266       8.2266
- 1.0  1   c=1   c     h         20.8767      14.2741
- 1.0  1   c=2   c     c=2        8.2266
- 1.0  1   c=2   c     h         20.8767      14.2741
- 1.0  1   c_0   c     o        -12.1485       6.5577
- 2.1  8   c_1   c     h         12.4632       9.1765
- 1.0  1   c_1   c     n         -5.1640      17.3942
- 1.3  1   c_1   c     n+         0.0000       0.0000
- 1.0  1   cp    c     h         26.4608      11.7717
- 1.0  1   h     c     h         18.1030
- 1.0  1   h     c     n         10.6917      34.8907
- 1.0  1   h     c     n+        15.8820      50.0180
- 1.1  1   h     c     n=         6.4066      46.3730
- 1.1  1   h     c     n=1        6.4066      46.3730
- 1.1  1   h     c     n=2        6.4066      46.3730
- 2.1  7   h     c     n_2       12.6574      48.1889
- 1.0  1   h     c     na        13.4582      42.4332
- 1.0  1   h     c     nr         6.4066      46.3730
- 1.0  1   h     c     o          4.6189      55.3270
- 2.1  6   h     c     o_2        8.6864      57.4975
- 2.0  5   h     c     oz         8.6864      57.4975
- 1.0  1   h     c     s          9.3225      44.9874
- 2.2  9   h     c     si        16.6908      18.2764
- 1.0  4   h     c     sio       14.7189      12.8694
- 1.0  1   s     c     s        -20.1517
- 1.0  1   nr    c+    nr        60.9880
- 1.0  1   c     c-    o-        51.5840      62.0560
- 1.0  1   h     c-    o-        36.5860      60.2920
- 1.0  1   o-    c-    o-        73.3500
- 1.0  1   c     c=    c          4.9578
- 1.0  1   c     c=    c=        31.5885      24.2252
- 1.0  1   c     c=    c=1       31.5885      24.2252
- 1.0  1   c     c=    c=2       31.5885      24.2252
- 1.0  1   c     c=    h         17.6452      15.3492
- 1.0  1   c=    c=    h         23.3588      19.0592
- 1.0  1   c=1   c=    h         23.3588      19.0592
- 1.0  1   c=2   c=    h         23.3588      19.0592
- 1.0  1   h     c=    h         17.9795
- 1.0  1   c     c=1   c          4.9578
- 1.0  1   c     c=1   c=        31.5885      24.2252
- 1.0  1   c     c=1   c=1       31.5885      24.2252
- 1.0  1   c     c=1   c=2       31.5885      24.2252
- 1.0  1   c     c=1   h         17.6452      15.3492
- 1.0  1   c=    c=1   h         23.3588      19.0592
- 1.0  1   c=1   c=1   h         23.3588      19.0592
- 1.0  1   c=2   c=1   h         23.3588      19.0592
- 1.0  1   h     c=1   h         17.9795
- 1.0  1   c     c=2   c          4.9578
- 1.0  1   c     c=2   c=        31.5885      24.2252
- 1.0  1   c     c=2   c=1       31.5885      24.2252
- 1.0  1   c     c=2   c=2       31.5885      24.2252
- 1.0  1   c     c=2   h         17.6452      15.3492
- 1.0  1   c=    c=2   h         23.3588      19.0592
- 1.0  1   c=1   c=2   h         23.3588      19.0592
- 1.0  1   c=2   c=2   h         23.3588      19.0592
- 1.0  1   h     c=2   h         17.9795
- 1.0  1   c     c_0   c         13.7595
- 1.0  1   c     c_0   h         10.1404       4.8798
- 1.0  1   c     c_0   o_1       31.8455      46.6613
- 1.0  1   h     c_0   h          9.2776
- 1.0  1   h     c_0   o_1       12.4733      63.9355
- 1.0  1   o     c_0   o_1       57.0987      79.4497
- 2.1  8   c     c_1   n_2       25.3712       6.0803
- 2.1  8   c     c_1   o_1       34.9982      37.1298
- 2.1  8   c     c_1   o_2        1.3435       4.6978
- 2.1  8   cp    c_1   n_2       72.8758      76.1093
- 2.1  6   cp    c_1   o_1       72.8758      76.1093
- 2.1  6   cp    c_1   o_2       72.8758      76.1093
- 2.1  8   h     c_1   n_2       22.3253      31.3099
- 2.1  8   h     c_1   o_1       15.2461      49.0551
- 2.1  8   h     c_1   o_2        7.7210      19.8871
- 1.0  1   n     c_1   n         68.0739
- 1.0  1   n     c_1   o_1       62.7124      52.4045
- 2.1  8   n_2   c_1   o_1       32.8758      46.1093
- 2.1  6   o_1   c_1   o_2       76.2614      71.8761
- 2.1  7   n_2   c_2   n_2       49.0875
- 2.1  7   n_2   c_2   o_1       32.8758      46.1093
- 2.1  7   n_2   c_2   o_2       32.7624      39.0875
- 2.1  7   o_1   c_2   o_2       43.6008      31.8533
- 2.1  7   o_2   c_2   o_2       52.6457
- 1.0  1   c     cp    cp        47.0579      31.0771
- 1.3  1   c     cp    np         0.0000       0.0000
- 2.1  6   c_1   cp    cp        23.6977      45.8865
- 1.0  1   cp    cp    cp        28.8708
- 1.0  1   cp    cp    h         20.0033      24.2183
- 2.1  7   cp    cp    n_2       35.8865      53.6977
- 1.0  1   cp    cp    nh        64.0522      87.1000
- 1.0  1   cp    cp    nn        39.4040      73.6548
- 1.0  1   cp    cp    np        42.9246      93.4857
- 1.0  1   cp    cp    o         58.4790     107.6806
- 2.1  6   cp    cp    o_2       49.6672      83.6766
- 1.0  1   cp    cp    op        97.6770     187.8282
- 2.0  5   cp    cp    oz        49.6672      83.6766
- 2.2  9   cp    cp    si        14.5831      23.7679
- 1.0  1   cp    cp    sp        98.2635     135.6617
- 1.0  1   h     cp    nh        20.9885      28.2335
- 1.0  1   h     cp    np        19.5506      39.7430
- 1.0  1   h     cp    op        18.9548      46.0338
- 1.0  1   h     cp    sp        19.9829      21.5045
- 1.0  1   nh    cp    nh       143.5717
- 1.0  1   nh    cp    np       105.2357     135.8199
- 1.0  1   nn    cp    np        78.2291      53.0190
- 1.0  1   np    cp    np        88.0095
- 1.0  1   np    cp    op       157.6130     201.2784
- 1.0  1   np    cp    sp       158.8190     146.3903
- 1.1  1   n=    cr    nr        76.1093      72.8758
- 1.1  1   n=1   cr    nr        76.1093      72.8758
- 1.1  1   n=2   cr    nr        76.1093      72.8758
- 1.1  1   nr    cr    nr        68.0739
- 2.0  5   oo    cz    oz        73.6008      81.8533
- 2.0  5   oz    cz    oz       102.6457
- 1.0  1   c     n     c         -2.0497
- 1.0  1   c     n     c_1        3.7812      14.8633
- 1.0  1   c     n     h*        11.8828       5.9339
- 1.0  1   c_1   n     c_1       20.0533
- 1.0  1   c_1   n     h*        29.5743      10.8422
- 1.0  1   h*    n     h*        19.8125
- 1.0  1   c     n+    c         23.0930
- 1.0  1   c     n+    h+        27.8810       6.2182
- 1.0  1   h+    n+    h+        10.1080
- 1.1  1   c     n=    cr         5.7957      39.5260
- 1.1  1   c     n=1   cr         5.7957      39.5260
- 1.1  1   c     n=2   cr         5.7957      39.5260
- 2.1  7   c     n_2   c_2       24.7740      40.3584
- 2.1  7   c     n_2   hn2       13.8967      10.9972
- 2.1  7   c_2   n_2   cp        34.7791      24.3705
- 2.1  7   c_2   n_2   hn2       34.8312      15.0778
- 2.1  7   cp    n_2   hn2       10.4568      12.8217
- 2.1  7   hn2   n_2   hn2       11.5780
- 1.0  1   c     na    c         -7.2229
- 1.0  1   c     na    h*        31.8096      20.5799
- 1.0  1   h*    na    h*        28.0322
- 1.0  1   cp    nh    cp       113.4930
- 1.0  1   cp    nh    h*         7.7413       4.8660
- 1.1  1   cp    nh    hi         7.7413       4.8660
- 1.0  1   cp    nh    np       128.9399     188.5399
- 1.0  1   h*    nh    np        -0.5376      13.6130
- 1.1  1   hi    nh    np        -0.5376      13.6130
- 1.0  1   cp    nn    h*        38.5704      16.5524
- 1.0  1   h*    nn    h*        17.1597
- 1.0  1   cp    np    cp       111.2194
- 1.0  1   cp    np    nh       139.9650     204.4943
- 1.0  1   cp    np    np       125.6977     126.6400
- 1.0  1   c     nr    c+         5.7957      39.5260
- 1.0  1   c     nr    h*        18.4860       7.8369
- 1.0  1   c+    nr    h*        27.0330       7.9962
- 1.1  1   cr    nr    h*        24.8312      15.0778
- 1.0  1   h*    nr    h*         8.4895
- 1.0  1   c     o     c         -2.8112
- 1.0  1   c     o     c_0      -16.6748      21.5366
- 1.0  1   c     o     h*        28.5800      18.9277
- 1.0  1   c_0   o     h*        29.8208      22.5219
- 1.0  1   cp    o     h*        53.8614      23.9224
- 1.2  1   h*    o*    h*        22.3500
- 2.1  6   c     o_2   c_1       41.9116      46.4608
- 2.1  7   c     o_2   c_2       32.4816      53.5920
- 2.1  6   c_1   o_2   cp        64.3958      39.1599
- 2.1  6   c_1   o_2   ho2       37.9163      21.4364
- 2.1  7   c_2   o_2   cp        54.3958      39.1599
- 2.1  7   c_2   o_2   ho2       41.3971      19.6376
- 3.0 10   az    oah   hoa       32.5081      25.4496
- 3.0 10   az    oas   sz        32.5736      13.0576
- 3.0 10   az    ob    hb         8.0309      33.6313
- 3.0 10   az    ob    sz        -3.0633      51.7087
- 3.0 10   hb    ob    sz        32.3573       0.0209
- 1.0  1   cp    op    cp       222.4125
- 3.0 10   hos   osh   sz        25.8526      52.9983
- 1.0  4   h*    osi   sio       18.0902      31.0726
- 1.0  4   sio   osi   sio       28.6686
- 3.0 10   sz    oss   sz        13.4905
- 2.0  5   c     oz    cz        32.4816      53.5920
- 2.0  5   cp    oz    cz        39.1599      64.3958
- 2.0  5   cz    oz    ho2       41.3971      19.6376
- 1.0  1   c     s     c        -13.0015
- 1.0  1   c     s     h         10.7325       5.1221
- 1.0  1   c     s     s         -5.3481      13.1766
- 1.0  1   h     s     h          7.8128
- 1.0  1   h     s     s         -4.4794      15.8741
- 2.2  9   c     si    c         18.5805
- 2.2  9   c     si    h         13.3961       7.4104
- 2.2  9   c     si    si        16.9455      11.4377
- 2.2  9   cp    si    h         22.5947       8.7811
- 2.2  9   h     si    h          9.3467
- 2.2  9   h     si    si         5.6630       2.0706
- 2.2  9   si    si    si         8.9899
- 1.0  4   c     sio   c          4.0414
- 1.0  4   c     sio   h          3.3072       7.8353
- 1.0  4   c     sio   osi        6.4278      20.5669
- 1.0  4   h     sio   h         10.8897
- 1.0  4   h     sio   osi        6.4278      20.5669
- 1.0  4   osi   sio   osi       23.4380
- 1.0  4   cp    sp    cp       187.8084
- 3.0 10   oas   sz    osh       31.2369      70.2687
- 3.0 10   oas   sz    oss      -17.4173      37.4645
- 3.0 10   ob    sz    osh       51.9467      96.7731
- 3.0 10   ob    sz    oss       15.9469      63.9598
- 3.0 10   osh   sz    osh       69.9792
- 3.0 10   osh   sz    oss      109.4210      62.4913
- 3.0 10   oss   sz    oss       87.3528
-
-
-#angle-angle          cff91
-
-> E = K * (Theta - Theta0) * (Theta' - Theta0')
-
-!Ver Ref    I     J     K     L     K(theta,theta')
-!--- ---  ----- ----- ----- -----   ---------------
- 3.0 10   oah   az    oah   oah         11.3873
- 3.0 10   oah   az    oah   oas         18.4525
- 3.0 10   oah   az    oah   ob           9.6474
- 3.0 10   oas   az    oah   oas         28.5996
- 3.0 10   oas   az    oah   ob          -2.8371
- 3.0 10   oah   az    oas   oah         -1.0313
- 3.0 10   oah   az    oas   oas         49.3484
- 3.0 10   oah   az    oas   ob          -5.0040
- 3.0 10   oas   az    oas   ob          -7.2623
- 3.0 10   oah   az    ob    oah         72.3254
- 3.0 10   oah   az    ob    oas         20.5322
- 3.0 10   oas   az    ob    oas         -3.9236
- 1.0  1   c     c     c     c           -0.1729
- 1.0  1   c     c     c     c-          -7.2391
- 1.0  1   c     c     c     c_0         -0.4167
- 1.0  1   c     c     c     h           -1.3199
- 1.0  1   c     c     c     n            0.1524
- 1.0  1   c     c     c     n+          -6.4251
- 1.0  1   c     c     c     na           2.1001
- 1.0  1   c     c     c     o           -0.8330
- 1.0  1   c     c     c     s           -0.2564
- 1.0  1   c-    c     c     h           -1.0033
- 1.3  1   c-    c     c     n           -0.8489
- 1.0  1   c=    c     c     h           -1.4639
- 1.0  1   c_0   c     c     h           -4.5020
- 1.0  1   c_1   c     c     h           -1.8202
- 1.0  1   c_1   c     c     n           -0.8489
- 1.3  1   c_1   c     c     n+          -0.8489
- 1.3  1   cp    c     c     h           -1.8202
- 1.0  1   h     c     c     h           -0.4825
- 1.0  1   h     c     c     n           -3.3697
- 1.0  1   h     c     c     n+           6.0274
- 1.1  1   h     c     c     n=           1.0909
- 1.0  1   h     c     c     na           0.5381
- 1.0  1   h     c     c     nr           1.0909
- 1.0  1   h     c     c     o            2.5926
- 1.0  1   h     c     c     s           -3.0031
- 1.0  1   c     c     c-    c          -13.2630
- 1.0  1   c     c     c-    h           -0.0414
- 1.3  1   c     c     c-    n            5.6826
- 1.0  1   h     c     c-    h           -1.8086
- 1.3  1   h     c     c-    n            0.0575
- 1.0  1   c     c     c=    h            0.9747
- 1.0  1   c=    c     c=    h           -6.5349
- 1.0  1   h     c     c=    h           -8.2464
- 1.0  1   c     c     c_0   c           -2.2400
- 1.0  1   c     c     c_0   h            0.8378
- 1.0  1   h     c     c_0   h           -0.3879
- 1.0  1   h     c     c_0   o            4.7955
- 1.0  1   c     c     c_1   h            2.0403
- 1.0  1   c     c     c_1   n            5.6826
- 1.3  1   c     c     c_1   n+           5.6826
- 1.0  1   h     c     c_1   h           -3.4976
- 1.0  1   h     c     c_1   n            0.0575
- 1.3  1   h     c     c_1   n+           0.0575
- 1.3  1   c     c     cp    h            2.0403
- 1.0  1   h     c     cp    h            3.0118
- 1.0  1   c     c     h     c            0.1184
- 1.0  1   c     c     h     c-           2.4594
- 1.0  1   c     c     h     c=           4.1941
- 1.0  1   c     c     h     c_0          1.0992
- 1.0  1   c     c     h     c_1          1.0827
- 1.3  1   c     c     h     cp           1.0827
- 1.0  1   c     c     h     h            0.2738
- 1.0  1   c     c     h     n           -0.8896
- 1.0  1   c     c     h     n+           4.2440
- 1.1  1   c     c     h     n=           2.7533
- 1.0  1   c     c     h     na           2.4286
- 1.0  1   c     c     h     nr           2.7533
- 1.0  1   c     c     h     o            3.9177
- 1.0  1   c     c     h     s            2.7985
- 1.0  1   c-    c     h     h            2.7254
- 1.3  1   c-    c     h     n           -1.6511
- 1.0  1   c=    c     h     c=           0.4530
- 1.0  1   c=    c     h     h           -0.1141
- 1.0  1   c_0   c     h     h           -1.7653
- 1.0  1   c_0   c     h     o           -0.4690
- 1.0  1   c_1   c     h     h           -3.3867
- 1.0  1   c_1   c     h     n           -1.6511
- 1.3  1   c_1   c     h     n+          -1.6511
- 1.0  1   cp    c     h     h            2.3794
- 1.0  1   h     c     h     h           -0.3157
- 1.0  1   h     c     h     n            4.2659
- 1.0  1   h     c     h     n+           3.5475
- 1.1  1   h     c     h     n=           1.7680
- 1.0  1   h     c     h     na           2.4321
- 1.0  1   h     c     h     nr           1.7680
- 1.0  1   h     c     h     o            2.4259
- 1.0  1   h     c     h     s            0.5086
- 2.2  9   h     c     h     si           0.0000
- 1.0  1   s     c     h     s            0.4976
- 1.0  1   c     c     n     c           -0.5000
- 1.3  1   c     c     n     c-           3.9738
- 1.0  1   c     c     n     c_1          3.9738
- 1.0  1   c     c     n     h           -0.6931
- 1.3  1   c-    c     n     h            3.0270
- 1.0  1   c_1   c     n     h            3.0270
- 1.0  1   h     c     n     h            2.5621
- 1.0  1   c     c     n+    c           -4.2781
- 1.3  1   c     c     n+    c_1          3.9738
- 1.0  1   c     c     n+    h            7.0292
- 1.3  1   c_1   c     n+    h            3.0270
- 1.0  1   h     c     n+    h            7.3365
- 1.1  1   c     c     n=    h           -1.3055
- 1.1  1   h     c     n=    h           -2.9474
- 1.0  1   c     c     na    c            5.9412
- 1.0  1   c     c     na    h           -2.5301
- 1.0  1   h     c     na    h           -3.5496
- 1.0  1   c     c     nr    h           -1.3055
- 1.0  1   h     c     nr    h           -2.9474
- 1.0  1   c     c     o     c           -3.5744
- 1.0  1   c     c     o     h            0.1689
- 1.0  1   c_0   c     o     h           -2.9540
- 1.0  1   h     c     o     h            2.1283
- 1.0  1   c     c     s     c           -0.8766
- 1.0  1   c     c     s     h           -0.0668
- 1.0  1   h     c     s     h           -0.0640
- 1.0  1   h     c     s     s           -1.3396
- 2.2  9   h     c     si    h            2.2050
- 1.0  1   nr    c+    nr    nr           0.0000
- 1.0  1   o-    c-    c     o-           0.0000
- 1.0  1   o-    c-    h     o-           0.0000
- 1.0  1   c     c-    o-    o-           0.0000
- 1.0  1   h     c-    o-    o-           0.0000
- 1.0  1   c     c=    c     c=           0.0000
- 1.0  1   c=    c=    c     h            0.0000
- 1.0  1   c     c=    c=    c            0.0000
- 1.0  1   c     c=    c=    h            0.0000
- 1.0  1   h     c=    c=    h            0.0000
- 1.0  1   c     c=    h     c=           0.0000
- 1.0  1   c=    c=    h     h            0.0000
- 1.0  1   c     c_0   c     o_1          0.0000
- 1.0  1   h     c_0   c     o_1          0.0000
- 1.0  1   o     c_0   c     o_1          0.0000
- 1.0  1   c     c_0   h     o_1          0.0000
- 1.0  1   h     c_0   h     o_1          0.0000
- 1.0  1   o     c_0   h     o_1          0.0000
- 1.0  1   c     c_0   o     o_1          0.0000
- 1.0  1   h     c_0   o     o_1          0.0000
- 1.0  1   c     c_0   o_1   c            0.0000
- 1.0  1   c     c_0   o_1   h            0.0000
- 1.0  1   c     c_0   o_1   o            0.0000
- 1.0  1   h     c_0   o_1   h            0.0000
- 1.0  1   h     c_0   o_1   o            0.0000
- 1.0  1   n     c_1   c     o_1          0.0000
- 1.0  1   n     c_1   h     o_1          0.0000
- 1.0  1   c     c_1   n     o_1          0.0000
- 1.0  1   h     c_1   n     o_1          0.0000
- 1.0  1   n     c_1   n     o_1          0.0000
- 1.0  1   c     c_1   o_1   n            0.0000
- 1.0  1   h     c_1   o_1   n            0.0000
- 1.0  1   n     c_1   o_1   n            0.0000
- 1.0  1   cp    cp    c     cp           0.0000
- 1.3  1   cp    cp    c     np           0.0000
- 2.1  6   cp    cp    c_1   cp           5.9863
- 1.0  1   c     cp    cp    cp           0.0000
- 1.3  1   c     cp    cp    np           0.0000
- 1.0  1   cp    cp    cp    cp           0.0000
- 1.0  1   cp    cp    cp    h            0.0000
- 1.0  1   cp    cp    cp    nh           0.0000
- 1.0  1   cp    cp    cp    nn           0.0000
- 1.0  1   cp    cp    cp    o            0.0000
- 2.2  9   cp    cp    cp    si           0.0000
- 1.0  1   h     cp    cp    nh           0.0000
- 1.0  1   h     cp    cp    np           0.0000
- 1.0  1   h     cp    cp    op           0.0000
- 1.0  1   h     cp    cp    sp           0.0000
- 1.0  1   cp    cp    h     cp           0.0000
- 1.0  1   cp    cp    h     nh           0.0000
- 1.0  1   cp    cp    h     np           0.0000
- 1.0  1   cp    cp    h     op           0.0000
- 1.0  1   cp    cp    h     sp           0.0000
- 1.0  1   nh    cp    h     nh           0.0000
- 1.0  1   nh    cp    h     np           0.0000
- 1.0  1   np    cp    h     np           0.0000
- 1.0  1   np    cp    h     op           0.0000
- 1.0  1   np    cp    h     sp           0.0000
- 1.0  1   cp    cp    nh    cp           0.0000
- 1.0  1   cp    cp    nh    h            0.0000
- 1.0  1   h     cp    nh    nh           0.0000
- 1.0  1   h     cp    nh    np           0.0000
- 1.0  1   cp    cp    nn    cp           0.0000
- 1.0  1   np    cp    nn    np           0.0000
- 1.3  1   c     cp    np    cp           0.0000
- 1.0  1   cp    cp    np    h            0.0000
- 1.0  1   h     cp    np    nh           0.0000
- 1.0  1   h     cp    np    np           0.0000
- 1.0  1   h     cp    np    op           0.0000
- 1.0  1   h     cp    np    sp           0.0000
- 1.0  1   nn    cp    np    np           0.0000
- 1.0  1   cp    cp    o     cp           0.0000
- 1.0  1   cp    cp    op    h            0.0000
- 1.0  1   h     cp    op    np           0.0000
- 2.2  9   cp    cp    si    cp           0.0000
- 1.0  1   cp    cp    sp    h            0.0000
- 1.0  1   h     cp    sp    np           0.0000
- 1.1  1   nr    cr    n=    nr           0.0000
- 1.1  1   n=    cr    nr    nr           0.0000
- 1.0  1   c     n     c     c_1         -5.1828
- 1.0  1   c_1   n     c     h*          -3.4515
- 1.0  1   c     n     c_1   c            3.7692
- 1.0  1   c     n     c_1   h*          -1.4745
- 1.0  1   c_1   n     c_1   h*           0.1551
- 1.0  1   h*    n     c_1   h*          -5.8763
- 1.0  1   c     n     h*    c_1         -4.1671
- 1.0  1   c_1   n     h*    c_1         -1.1643
- 1.0  1   c_1   n     h*    h*          -2.9106
- 1.0  1   c     n+    c     c           -1.5155
- 1.0  1   c     n+    c     h+          -1.9692
- 1.0  1   h+    n+    c     h+          -3.6257
- 1.0  1   c     n+    h+    c           -3.8350
- 1.0  1   c     n+    h+    h+          -2.0310
- 1.0  1   h+    n+    h+    h+          -1.9852
- 1.0  1   c     na    c     c            0.4261
- 1.0  1   c     na    c     h*         -10.1289
- 1.0  1   h*    na    c     h*          -9.9147
- 1.0  1   c     na    h*    c           -1.6152
- 1.0  1   c     na    h*    h*          -6.1569
- 1.0  1   cp    nh    cp    h*           0.0000
- 1.0  1   h*    nh    cp    np           0.0000
- 1.0  1   cp    nh    h*    cp           0.0000
- 1.0  1   cp    nh    h*    np           0.0000
- 1.0  1   cp    nh    np    h*           0.0000
- 1.0  1   h*    nn    cp    h*         -10.3104
- 1.0  1   cp    nn    h*    h*          -7.6640
- 1.0  1   c+    nr    c     h*           0.0000
- 1.0  1   c     nr    c+    h*           0.0000
- 1.0  1   h*    nr    c+    h*           0.0000
- 1.1  1   h*    nr    cr    h*           0.0000
- 1.0  1   c     nr    h*    c+           0.0000
- 1.0  1   c+    nr    h*    h*           0.0000
- 1.1  1   cr    nr    h*    h*           0.0000
- 3.0 10   hb    ob    az    sz          58.8895
- 3.0 10   az    ob    hb    sz          44.4559
- 3.0 10   az    ob    sz    hb          36.0652
- 2.2  9   c     si    c     h            3.3827
- 2.2  9   c     si    c     si           1.3465
- 2.2  9   h     si    c     h            4.6809
- 2.2  9   h     si    c     si           0.0000
- 2.2  9   si    si    c     si          -5.6849
- 2.2  9   h     si    cp    h            0.0000
- 2.2  9   c     si    h     c            2.7963
- 2.2  9   c     si    h     h            4.4559
- 2.2  9   c     si    h     si           3.4758
- 2.2  9   cp    si    h     h            0.0000
- 2.2  9   h     si    h     h            2.0665
- 2.2  9   h     si    h     si           0.0000
- 2.2  9   si    si    h     si           3.4924
- 2.2  9   c     si    si    c            2.0805
- 2.2  9   c     si    si    h           -2.9623
- 2.2  9   c     si    si    si           4.5272
- 2.2  9   h     si    si    h            1.6082
- 2.2  9   h     si    si    si           4.1996
- 3.0 10   osh   sz    oas   osh         22.4453
- 3.0 10   osh   sz    oas   oss         27.1319
- 3.0 10   osh   sz    ob    osh         47.3546
- 3.0 10   osh   sz    ob    oss        -10.2665
- 3.0 10   oas   sz    osh   osh         -3.9259
- 3.0 10   oas   sz    osh   oss        -23.2739
- 3.0 10   ob    sz    osh   osh         11.8717
- 3.0 10   ob    sz    osh   oss         10.9949
- 3.0 10   osh   sz    osh   osh         33.2746
- 3.0 10   osh   sz    osh   oss         58.9474
- 3.0 10   oss   sz    osh   oss        107.4240
- 3.0 10   oas   sz    oss   osh        108.6520
- 3.0 10   ob    sz    oss   osh         18.0153
- 3.0 10   osh   sz    oss   osh         72.4464
- 3.0 10   osh   sz    oss   oss        116.6570
- 3.0 10   oss   sz    oss   oss          9.0179
-
-
-#end_bond-torsion_3   cff91
-
-> E = (R - R0) * SUM { V(n) * cos[n*phi] }
-
-!                                                  LEFT                                RIGHT
-!                                      -----------------------------       -----------------------------
-!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)          F(1)       F(2)       F(3)
-!--- ---  ----- ----- ----- -----      -------    -------    -------       -------    -------    -------
- 1.0  1   c     c     c     c          -0.0732     0.0000     0.0000
- 1.0  1   c     c     c     c-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     c     c=         -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
- 1.0  1   c     c     c     c=1        -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
- 1.0  1   c     c     c     c=2        -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
- 1.0  1   c     c     c     c_0        -1.9497    -1.4949     0.1225       -1.5243    -1.0182    -0.2416
- 1.0  1   c     c     c     c_1         0.0062    -0.0002     0.0036        0.0055     0.0060    -0.0009
- 1.0  1   c     c     c     h           0.2486     0.2422    -0.0925        0.0814     0.0591     0.2219
- 1.0  1   c     c     c     n           0.0742     0.0105     0.0518       -0.0797    -0.0406     0.0255
- 1.0  1   c     c     c     n+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   c     c     c     n=          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   c     c     c     n=1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   c     c     c     n=2         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     c     na          0.1032     0.5896    -0.4836        0.0579    -0.0043    -0.1906
- 1.0  1   c     c     c     o          -0.3190     0.4411    -0.7174        1.1538     0.8409    -0.9138
- 1.0  1   c     c     c     s          -0.1586    -0.7244    -0.2608       -0.7991    -0.9590     0.5855
- 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c-    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c=    c     c     c=          1.0166     0.0000     0.0446
- 1.0  1   c=    c     c     c=1         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
- 1.0  1   c=    c     c     c=2         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
- 1.0  1   c=    c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
- 1.0  1   c=1   c     c     c=1         1.0166     0.0000     0.0446
- 1.0  1   c=1   c     c     c=2         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
- 1.0  1   c=1   c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
- 1.0  1   c=2   c     c     c=2         1.0166     0.0000     0.0446
- 1.0  1   c=2   c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
- 1.0  1   c_0   c     c     c_0         0.8618     0.7987     0.3127
- 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_0   c     c     h           0.2217     0.4780    -0.0817        0.0870     0.5143    -0.2448
- 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_0   c     c     o          -2.5523    -5.9240    -2.4224       -4.8427    -2.4399    -3.2517
- 1.0  1   c_1   c     c     c_1         0.0054    -0.0005    -0.0045
- 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_1   c     c     h          -0.0204     0.3628    -0.4426       -0.0097    -0.0315    -0.0755
- 1.0  1   c_1   c     c     n          -0.1317    -0.1114    -0.1157       -0.1685    -0.1479    -0.1479
- 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     c     h           0.2130     0.3120     0.0777
- 1.0  1   h     c     c     n          -0.0601    -0.3763    -0.1876        0.3022     0.2513     0.4641
- 1.0  1   h     c     c     n+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   h     c     c     n=          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   h     c     c     n=1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   h     c     c     n=2         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     c     na          0.1960     0.7056     0.1120        0.1022     0.2090     0.6433
- 1.0  1   h     c     c     nr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     c     o           0.9681     0.9551     0.0436        0.5903     0.6669     0.8584
- 1.0  1   h     c     c     s          -0.1526    -0.3710     0.1048        1.0661     0.3298     0.4250
- 1.3  1   n     c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   n     c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   na    c     c     na          0.0286     0.0566    -0.0493
- 1.0  1   o     c     c     o           1.0165     0.7553    -0.4609
- 1.0  1   s     c     c     s          -0.3252     0.5008     0.5191
- 1.0  1   c     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     c=    c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
- 1.0  1   c     c     c=    c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
- 1.0  1   c     c     c=    c=1         0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
- 1.0  1   c     c     c=    c=2         0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
- 1.0  1   c     c     c=    h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
- 1.0  1   c=    c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   c=1   c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   c=2   c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   h     c     c=    c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
- 1.0  1   h     c     c=    c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
- 1.0  1   h     c     c=    c=1         1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
- 1.0  1   h     c     c=    c=2         1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
- 1.0  1   h     c     c=    h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
- 1.0  1   c     c     c=1   c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
- 1.0  1   c     c     c=1   c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
- 1.0  1   c     c     c=1   h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
- 1.0  1   c=    c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   c=1   c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   c=2   c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   h     c     c=1   c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
- 1.0  1   h     c     c=1   c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
- 1.0  1   h     c     c=1   h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
- 1.0  1   c     c     c=2   c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
- 1.0  1   c     c     c=2   c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
- 1.0  1   c     c     c=2   h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
- 1.0  1   c=    c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=    c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   c=1   c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=1   c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   c=2   c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
- 1.0  1   c=2   c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
- 1.0  1   h     c     c=2   c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
- 1.0  1   h     c     c=2   c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
- 1.0  1   h     c     c=2   h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
- 1.0  1   c     c     c_0   c          -0.3054     0.5117     0.1196        0.0055    -0.2149     0.1461
- 1.0  1   c     c     c_0   h           0.9339     1.2459     0.1801       -0.3141    -0.5118     0.3186
- 1.0  1   c     c     c_0   o           0.8660     0.2340     0.2903        2.4127    -1.0894     0.1203
- 1.0  1   c     c     c_0   o_1         1.5188     0.8667     0.2685        0.4883    -0.3582     0.3711
- 1.0  1   h     c     c_0   c           1.2635     0.7301     0.4455        0.1069    -0.4290    -0.0369
- 1.0  1   h     c     c_0   h           0.7414     0.6431     0.3941        0.2593    -0.0896     0.1890
- 1.0  1   h     c     c_0   o           0.7800     1.3339     0.3268        0.4160    -0.1140     0.7099
- 1.0  1   h     c     c_0   o_1         2.9036     0.5307     0.1439        0.0536    -0.2775     0.1463
- 1.0  1   o     c     c_0   h           0.1839     0.3790    -0.4879        0.6210    -1.1876    -0.3059
- 1.0  1   o     c     c_0   o_1         0.8761     0.3895    -0.5940        3.0121    -2.8208     1.7493
- 1.0  1   c     c     c_1   n          -0.2631    -0.0076    -0.1145       -0.2751    -0.3058    -0.1767
- 1.0  1   c     c     c_1   o_1         0.2654     0.0503     0.1046       -0.2810     0.0816    -0.1522
- 1.0  1   h     c     c_1   n          -0.0268     0.7836     0.0035        0.3552    -0.2685     0.5834
- 1.0  1   h     c     c_1   o_1         1.2143     0.2831     0.3916       -0.2298     0.0354     0.3853
- 1.0  1   n     c     c_1   n          -0.1738     0.0719    -0.5968       -0.0127     0.0194    -0.9570
- 1.0  1   n     c     c_1   o_1        -0.0762     0.2614     0.1618        1.0046    -0.3307     0.6519
- 1.3  1   n+    c     c_1   n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   n+    c     c_1   o_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c     c     cp    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     cp    cp          1.3997     0.7756     0.0000       -0.5835     1.1220     0.3978
- 1.3  1   h     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     n     c          -0.1252    -0.1130    -0.0771       -0.0819    -0.0073    -0.0932
- 1.0  1   c     c     n     c_1        -0.2033     0.0035     0.0560       -0.1245    -0.9369     0.7781
- 1.0  1   c     c     n     h*          0.1320     0.0015     0.1324       -0.0992    -0.0727    -0.4139
- 1.3  1   c-    c     n     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c-    c     n     h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_1   c     n     c           0.0667    -0.0791    -0.0926        0.0182    -0.0906    -0.0804
- 1.0  1   c_1   c     n     c_1        -0.1788     0.2144    -0.2799       -0.4449     0.4259    -0.4353
- 1.0  1   c_1   c     n     h*          0.1092     0.3359     0.0922        0.9007     0.2966     0.0585
- 1.0  1   h     c     n     c          -1.3479     0.7998     0.6752        0.1251     0.3245    -0.0745
- 1.0  1   h     c     n     c_1        -0.3667     0.8197     0.1335        0.2292     1.1732    -0.0580
- 1.0  1   h     c     n     h*         -0.8983     0.2826     0.0881       -0.4894     0.1644     0.3105
- 1.0  1   c     c     n+    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c_0   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c_1   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     n+    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   c     c     n=    cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   h     c     n=    cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   c     c     n=1   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   h     c     n=1   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   c     c     n=2   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   h     c     n=2   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     na    c           0.0997    -0.0046    -0.2657       -0.0128    -0.0495    -0.1079
- 1.0  1   c     c     na    h*         -0.9466     0.9356    -0.5542        0.0570     0.0625     0.4112
- 1.0  1   h     c     na    c          -0.5892     0.7140     0.3505        0.0628     0.0873    -0.0882
- 1.0  1   h     c     na    h*         -1.1685     0.9266    -0.0993        0.0850     0.3061     0.2104
- 1.0  1   c     c     nr    c+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     nr    c+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     o     c          -0.2456     1.0517    -0.7795        0.4741     1.2635     0.5576
- 1.0  1   c     c     o     c_0        -1.2164    -0.1715    -0.0964        0.2560     0.8133    -0.0728
- 1.0  1   c     c     o     h*         -0.5800     0.9004     0.0000        0.0000     0.5343     0.9025
- 1.0  1   c_0   c     o     c_0        -0.2051    -0.3586     0.5647        0.0112     1.3736     0.6835
- 1.0  1   h     c     o     c          -0.6054     1.3339     0.9648       -0.1620     0.1564    -1.1408
- 1.0  1   h     c     o     c_0         0.9589     0.9190    -0.6015        0.2282     2.2998    -0.4473
- 1.0  1   h     c     o     h*         -1.7554     1.3145     0.2263        0.2493     0.6803     0.0000
- 1.0  1   c     c     s     c          -0.2542    -0.7984    -0.6525       -0.3047    -0.0109    -0.3763
- 1.0  1   c     c     s     h           0.1026     0.0936    -0.0404       -0.3008     0.0606     0.4501
- 1.0  1   c     c     s     s          -0.0989    -0.1548    -0.1585        0.1090    -0.4514    -0.2840
- 1.0  1   h     c     s     c          -0.4100     0.0668     0.4187        0.2592    -0.0166     0.1306
- 1.0  1   h     c     s     h           0.4376     0.2001    -1.0696        0.2902     0.0695     0.1726
- 1.0  1   h     c     s     s           0.0538    -0.3336     0.3458        0.0339     0.7691    -0.2377
- 1.0  1   s     c     s     c           0.1282    -0.1663     0.1418        0.1282    -0.1663     0.1418
- 1.0  1   s     c     s     h          -0.0051    -0.0077     0.0332        0.0477    -0.0121     0.0282
- 1.0  1   nr    c+    nr    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   nr    c+    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c=    c=    c          -0.5916     0.0000    -0.5440
- 1.0  1   c     c=    c=    h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
- 1.0  1   h     c=    c=    h           0.7129     0.5161     0.0000
- 1.0  1   c     c=    c=1   c          -0.5916     0.0000    -0.5440       -0.5916     0.0000    -0.5440
- 1.0  1   c     c=    c=1   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
- 1.0  1   h     c=    c=1   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
- 1.0  1   h     c=    c=1   h           0.7129     0.5161     0.0000        0.7129     0.5161     0.0000
- 1.0  1   c     c=    c=2   c          -0.5916     0.0000    -0.5440       -0.5916     0.0000    -0.5440
- 1.0  1   c     c=    c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
- 1.0  1   h     c=    c=2   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
- 1.0  1   h     c=    c=2   h           0.7129     0.5161     0.0000        0.7129     0.5161     0.0000
- 1.0  1   c     c=1   c=1   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
- 1.0  1   c     c=1   c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
- 1.0  1   h     c=1   c=2   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
- 1.0  1   c     c=2   c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
- 1.0  1   c     c_0   o     c           0.1928     1.3187     0.8599        0.0004    -1.0975     0.4831
- 1.0  1   c     c_0   o     h*         -2.0773     0.1649     0.3832       -0.4052    -3.0652     1.3562
- 1.0  1   h     c_0   o     c          -1.6774     1.7552     0.8319        1.5173    -1.5292     1.4230
- 1.0  1   h     c_0   o     h*         -1.8839     1.7260    -0.3706       -0.4431    -0.0596     0.3788
- 1.0  1   o_1   c_0   o     c          -4.2421    10.1102     1.6824        0.0882    -2.4309    -0.7426
- 1.0  1   o_1   c_0   o     h*         -8.0054     3.3904     1.6447        1.7711    -2.7508    -2.6099
- 1.0  1   c     c_1   n     c           0.0933    -0.4631     0.2883        0.2299    -0.1141    -0.1424
- 1.0  1   c     c_1   n     h*         -0.6979     0.5619     0.4212        0.6413     0.1676     0.1440
- 1.0  1   h     c_1   n     c          -0.5926    -0.0045     0.1486       -0.5331     0.5728    -0.0646
- 1.0  1   h     c_1   n     c_1         0.1143     0.1475     0.1538       -0.2108    -0.4200    -0.2274
- 1.0  1   h     c_1   n     h*         -0.2569     0.4785     0.3565        0.0984     0.5577     0.1172
- 1.0  1   n     c_1   n     h*          0.0769    -0.5294    -0.0042       -0.4880    -0.7127     0.1319
- 1.0  1   o_1   c_1   n     c           0.1226    -2.1326     0.5581        0.1598     0.7253    -0.1007
- 1.0  1   o_1   c_1   n     c_1        -0.7019     0.8305    -0.6874        0.1726    -0.4823     0.2666
- 1.0  1   o_1   c_1   n     h*         -0.7604    -2.6431     1.2467        0.1214     0.1936     0.0816
- 1.0  1   c     cp    cp    cp          0.0000     0.2421     0.0000        0.0000    -0.6918     0.0000
- 1.0  1   c     cp    cp    h           0.0000    -1.7970     0.0000        0.0000    -0.4879     0.0000
- 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   cp    cp    cp    cp         -0.1185     6.3204     0.0000
- 1.0  1   cp    cp    cp    h           0.0000    -6.8958     0.0000        0.0000    -0.4669     0.0000
- 1.0  1   cp    cp    cp    nh        -10.5196    -4.0642     0.0000       24.2413    -1.8113     0.0000
- 1.0  1   cp    cp    cp    nn          0.0000    -6.5404     0.0000        0.0000    -7.3477     0.0000
- 1.0  1   cp    cp    cp    np          0.0000     6.2672     0.0000        0.0000    -6.2992     0.0000
- 1.0  1   cp    cp    cp    o           0.0000     0.2655     0.0000        0.0000     4.8905     0.0000
- 1.0  1   cp    cp    cp    op          0.0000   -30.5414     0.0000        0.0000   -19.3285     0.0000
- 1.0  1   cp    cp    cp    sp          0.0000   -30.7924     0.0000        0.0000   -24.8529     0.0000
- 1.0  1   h     cp    cp    h           0.0000    -0.6890     0.0000
- 1.0  1   h     cp    cp    nh          0.0000    -1.8838     0.0000        0.0000    -4.1027     0.0000
- 1.0  1   h     cp    cp    nn          0.0000    -2.6482     0.0000        0.0000    -1.6402     0.0000
- 1.0  1   h     cp    cp    np          0.0000    -1.2311     0.0000        0.0000    -1.9352     0.0000
- 1.0  1   h     cp    cp    o           0.0000    -1.5867     0.0000        0.0000     4.2641     0.0000
- 1.0  1   h     cp    cp    op          0.0000    -2.2536     0.0000        0.0000    -5.7259     0.0000
- 1.0  1   h     cp    cp    sp          0.0000    -2.0724     0.0000        0.0000    -0.6978     0.0000
- 1.0  1   nh    cp    cp    nh          0.0000     1.0731     0.0000
- 1.0  1   nh    cp    cp    np          0.0000    15.4529     0.0000        0.0000   -11.7968     0.0000
- 1.0  1   np    cp    cp    np          0.0000     3.3210     0.0000
- 1.0  1   np    cp    cp    op          0.0000   -29.5950     0.0000        0.0000   -16.2318     0.0000
- 1.0  1   np    cp    cp    sp          0.0000   -27.7459     0.0000        0.0000   -17.3693     0.0000
- 1.0  1   cp    cp    nh    cp          7.8553    -6.9841     0.0000        3.8492    -3.6376     0.0000
- 1.0  1   cp    cp    nh    h*          0.0000     0.5529     0.0000        0.0000     1.4827     0.0000
- 1.1  1   cp    cp    nh    hi          0.0000     0.5529     0.0000        0.0000     1.4827     0.0000
- 1.0  1   cp    cp    nh    np          0.0000   -13.9860     0.0000        0.0000    -2.4583     0.0000
- 1.0  1   h     cp    nh    cp          0.0000    -2.5423     0.0000        0.0000    -7.1818     0.0000
- 1.0  1   h     cp    nh    h*          0.0000    -1.3013     0.0000        0.0000     0.5984     0.0000
- 1.1  1   h     cp    nh    hi          0.0000    -1.3013     0.0000        0.0000     0.5984     0.0000
- 1.0  1   h     cp    nh    np          0.0000    -5.0676     0.0000        0.0000    -5.0077     0.0000
- 1.0  1   nh    cp    nh    cp          0.0000    -6.0684     0.0000        0.0000    -6.0684     0.0000
- 1.0  1   nh    cp    nh    h*          0.0000    -4.6086     0.0000        0.0000    -0.2994     0.0000
- 1.1  1   nh    cp    nh    hi          0.0000    -4.6086     0.0000        0.0000    -0.2994     0.0000
- 1.0  1   np    cp    nh    cp          0.0000    -7.2477     0.0000        0.0000     8.5617     0.0000
- 1.0  1   np    cp    nh    h*          0.0000     5.5530     0.0000        0.0000    -1.0387     0.0000
- 1.1  1   np    cp    nh    hi          0.0000     5.5530     0.0000        0.0000    -1.0387     0.0000
- 1.0  1   cp    cp    nn    h*          0.0000    -3.7281     0.0000        0.0000     0.2849     0.0000
- 1.0  1   np    cp    nn    h*          0.0000    -2.7288     0.0000        0.0000    -0.7643     0.0000
- 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   cp    cp    np    cp          0.0000     1.9805     0.0000        0.0000    -6.3497     0.0000
- 1.0  1   cp    cp    np    nh          0.0000   -11.5905     0.0000        0.0000     0.0442     0.0000
- 1.0  1   cp    cp    np    np          0.0000    -6.3092     0.0000        0.0000    -7.0651     0.0000
- 1.0  1   h     cp    np    cp          0.0000    -1.0221     0.0000        0.0000    -4.8509     0.0000
- 1.0  1   h     cp    np    nh          0.0000    -2.4778     0.0000        0.0000    -2.6683     0.0000
- 1.0  1   h     cp    np    np          0.0000    -0.8462     0.0000        0.0000    -6.5512     0.0000
- 1.0  1   nh    cp    np    cp          0.0000    -8.2237     0.0000        0.0000   -13.8845     0.0000
- 1.0  1   nn    cp    np    cp          0.0000    -0.1327     0.0000        0.0000    -5.7542     0.0000
- 1.0  1   np    cp    np    cp          0.0000    -3.6669     0.0000        0.0000    -3.6669     0.0000
- 1.0  1   op    cp    np    cp          0.0000     0.5426     0.0000        0.0000   -32.3259     0.0000
- 1.0  1   op    cp    np    np          0.0000    -9.7987     0.0000        0.0000   -29.4681     0.0000
- 1.0  1   sp    cp    np    cp          0.0000    -4.0502     0.0000        0.0000   -43.8459     0.0000
- 1.0  1   sp    cp    np    np          0.0000    -2.8184     0.0000        0.0000   -37.3597     0.0000
- 1.0  1   cp    cp    o     h*          0.9000    -1.3456     1.1900        3.4132     0.5873    -0.1323
- 1.0  1   cp    cp    op    cp          0.0000   -10.4096     0.0000        0.0000   -22.4567     0.0000
- 1.0  1   h     cp    op    cp          0.0000    -4.3953     0.0000        0.0000    -6.7824     0.0000
- 1.0  1   np    cp    op    cp          0.0000    -6.6177     0.0000        0.0000   -19.1321     0.0000
- 1.0  1   cp    cp    sp    cp          0.0000    -9.1100     0.0000        0.0000   -18.7776     0.0000
- 1.0  1   h     cp    sp    cp          0.0000    -3.7649     0.0000        0.0000    -2.0958     0.0000
- 1.0  1   np    cp    sp    cp          0.0000    31.4198     0.0000        0.0000   -20.9832     0.0000
- 1.1  1   nr    cr    n=    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   nr    cr    n=1   c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   nr    cr    n=2   c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   n=    cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   n=1   cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.1  1   n=2   cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   cp    nh    np    cp          0.0000    -6.2085     0.0000        0.0000    -3.9886     0.0000
- 1.0  1   h*    nh    np    cp          0.0000     5.5956     0.0000        0.0000    -5.2773     0.0000
- 1.1  1   hi    nh    np    cp          0.0000     5.5956     0.0000        0.0000    -5.2773     0.0000
- 1.0  1   cp    np    np    cp          0.0000    -7.7834     0.0000
- 1.0  1   c     s     s     c          -0.0160     0.0642    -0.0775
- 1.0  1   c     s     s     h           0.2475     0.6411     0.2772        0.0526     0.2152     0.0004
- 1.0  1   h     s     s     h          -0.0171     0.5036     0.0749
-
-
-#middle_bond-torsion_3 cff91
-
-> E = (R - R0) * 
->      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
-
-!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)
-!--- ---  ----- ----- ----- -----      -------    -------    -------
- 1.0  1   c     c     c     c         -17.7870    -7.1877     0.0000
- 1.0  1   c     c     c     c-        -15.9260    -5.9318    -2.5361
- 1.0  1   c     c     c     c=         -2.2408     0.0000    -5.4870
- 1.0  1   c     c     c     c=1        -2.2408     0.0000    -5.4870
- 1.0  1   c     c     c     c=2        -2.2408     0.0000    -5.4870
- 1.0  1   c     c     c     c_0       -11.4432    -4.0489    -1.6027
- 2.1  8   c     c     c     c_1        -1.5945     0.2267    -0.6911
- 1.0  1   c     c     c     h         -14.8790    -3.6581    -0.3138
- 1.0  1   c     c     c     n          -4.2324    -3.3023    -1.3244
- 1.0  1   c     c     c     n+         -8.4467    -6.1110    -2.7141
- 1.1  1   c     c     c     n=          0.0000     0.0000     0.0000
- 1.1  1   c     c     c     n=1         0.0000     0.0000     0.0000
- 1.1  1   c     c     c     n=2         0.0000     0.0000     0.0000
- 1.0  1   c     c     c     na        -15.4174    -7.3055    -1.0749
- 1.0  1   c     c     c     o         -21.8842    -7.6764    -0.6868
- 1.0  1   c     c     c     s          -4.2593    -5.6468    -3.3835
- 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000
- 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000
- 1.0  1   c-    c     c     h         -13.6420    -0.8843     0.2118
- 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000
- 1.0  1   c=    c     c     c=         -0.3546     0.0000     0.0483
- 1.0  1   c=    c     c     c=1        -0.3546     0.0000     0.0483
- 1.0  1   c=    c     c     c=2        -0.3546     0.0000     0.0483
- 1.0  1   c=    c     c     h          -5.0113     0.0000     0.5895
- 1.0  1   c=1   c     c     c=1        -0.3546     0.0000     0.0483
- 1.0  1   c=1   c     c     c=2        -0.3546     0.0000     0.0483
- 1.0  1   c=1   c     c     h          -5.0113     0.0000     0.5895
- 1.0  1   c=2   c     c     c=2        -0.3546     0.0000     0.0483
- 1.0  1   c=2   c     c     h          -5.0113     0.0000     0.5895
- 1.0  1   c_0   c     c     c_0        -1.9504    -1.9061     1.9001
- 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000
- 1.0  1   c_0   c     c     h         -10.0179    -2.8145     0.1665
- 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000
- 1.0  1   c_0   c     c     o         -13.0271    -8.7622    -5.6084
- 1.0  1   c_1   c     c     c_1         1.4759     0.5852    -0.1863
- 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000
- 2.1  8   c_1   c     c     h          -3.5039     1.2458    -0.7610
- 1.0  1   c_1   c     c     n          -1.2216    -4.0706    -3.3973
- 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000
- 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000
- 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000
- 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000
- 1.0  1   h     c     c     h         -14.2610    -0.5322    -0.4864
- 1.0  1   h     c     c     n          -4.1028    -0.5941    -0.0470
- 1.0  1   h     c     c     n+         -9.8826    -3.7138    -0.1022
- 1.1  1   h     c     c     n=         -3.5152    -2.2975    -1.2765
- 1.1  1   h     c     c     n=1        -3.5152    -2.2975    -1.2765
- 1.1  1   h     c     c     n=2        -3.5152    -2.2975    -1.2765
- 1.0  1   h     c     c     na        -10.4959    -0.7647    -0.0545
- 1.0  1   h     c     c     nr         -3.5152    -2.2975    -1.2765
- 1.0  1   h     c     c     o         -16.7975    -1.2296    -0.2750
- 1.0  1   h     c     c     s          -5.7537    -2.0104     0.2813
- 1.3  1   n     c     c     o           0.0000     0.0000     0.0000
- 1.3  1   n     c     c     s           0.0000     0.0000     0.0000
- 1.0  1   na    c     c     na         -3.3497     1.0143    -3.0062
- 1.0  1   o     c     c     o         -17.2585    -3.6157    -0.8364
- 1.0  1   s     c     c     s           1.7001    -3.3479    -0.8067
- 1.0  1   c     c     c-    o-          0.6798     0.9388    -1.8478
- 1.0  1   h     c     c-    o-         -5.7009     0.7758    -0.4090
- 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000
- 1.0  1   c     c     c=    c           0.5332     0.0000    -3.2287
- 1.0  1   c     c     c=    c=         -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=    c=1        -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=    c=2        -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=    h           1.2814     0.0000    -1.1022
- 1.0  1   c=    c     c=    c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=    c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=    c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=    h           2.9454     0.0000    -0.2084
- 1.0  1   c=1   c     c=    c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=    c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=    c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=    h           2.9454     0.0000    -0.2084
- 1.0  1   c=2   c     c=    c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=    c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=    c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=    h           2.9454     0.0000    -0.2084
- 1.0  1   h     c     c=    c           1.8427     0.0000    -0.2743
- 1.0  1   h     c     c=    c=         -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=    c=1        -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=    c=2        -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=    h           1.8730     0.0000    -0.3702
- 1.0  1   c     c     c=1   c           0.5332     0.0000    -3.2287
- 1.0  1   c     c     c=1   c=         -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=1   c=1        -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=1   c=2        -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=1   h           1.2814     0.0000    -1.1022
- 1.0  1   c=    c     c=1   c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=1   c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=1   c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=1   h           2.9454     0.0000    -0.2084
- 1.0  1   c=1   c     c=1   c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=1   c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=1   c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=1   h           2.9454     0.0000    -0.2084
- 1.0  1   c=2   c     c=1   c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=1   c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=1   c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=1   h           2.9454     0.0000    -0.2084
- 1.0  1   h     c     c=1   c           1.8427     0.0000    -0.2743
- 1.0  1   h     c     c=1   c=         -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=1   c=1        -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=1   c=2        -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=1   h           1.8730     0.0000    -0.3702
- 1.0  1   c     c     c=2   c           0.5332     0.0000    -3.2287
- 1.0  1   c     c     c=2   c=         -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=2   c=1        -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=2   c=2        -2.1444     0.0000    -0.1038
- 1.0  1   c     c     c=2   h           1.2814     0.0000    -1.1022
- 1.0  1   c=    c     c=2   c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=2   c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=2   c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=    c     c=2   h           2.9454     0.0000    -0.2084
- 1.0  1   c=1   c     c=2   c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=2   c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=2   c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=1   c     c=2   h           2.9454     0.0000    -0.2084
- 1.0  1   c=2   c     c=2   c=         -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=2   c=1        -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=2   c=2        -1.6681     0.0000    -0.9939
- 1.0  1   c=2   c     c=2   h           2.9454     0.0000    -0.2084
- 1.0  1   h     c     c=2   c           1.8427     0.0000    -0.2743
- 1.0  1   h     c     c=2   c=         -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=2   c=1        -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=2   c=2        -1.5727     0.0000     0.6565
- 1.0  1   h     c     c=2   h           1.8730     0.0000    -0.3702
- 1.0  1   c     c     c_0   c         -23.1690    -7.7081    -2.7448
- 1.0  1   c     c     c_0   h         -21.9419    -7.2083    -2.8155
- 1.0  1   c     c     c_0   o_1       -24.0688    11.6419    -2.4192
- 1.0  1   h     c     c_0   c         -16.9266    -6.1382     0.9282
- 1.0  1   h     c     c_0   h         -15.5201    -4.9674     0.8183
- 1.0  1   h     c     c_0   o_1       -17.9965     9.9861     1.0989
- 1.0  1   o     c     c_0   h          -0.5846     2.8755     3.8323
- 1.0  1   o     c     c_0   o_1        -5.3484     7.4360    -6.7454
- 2.1  8   c     c     c_1   n_2        -2.0061    -1.5432     1.9095
- 2.1  8   c     c     c_1   o_1         0.3388    -0.1096     0.1219
- 2.1  8   c     c     c_1   o_2       -17.3280    -5.7900    -3.2114
- 2.1  8   h     c     c_1   n_2         0.2296    -0.4149     0.8003
- 2.1  8   h     c     c_1   o_1         0.2359     0.9139     0.9594
- 2.1  8   h     c     c_1   o_2       -13.7686    -2.5959     1.1934
- 1.0  1   n     c     c_1   n          -4.3657    -2.2332    -5.4979
- 1.0  1   n     c     c_1   o_1        -4.5035     4.8982     0.4274
- 1.3  1   n+    c     c_1   n           0.0000     0.0000     0.0000
- 1.3  1   n+    c     c_1   o_1         0.0000     0.0000     0.0000
- 1.3  1   c     c     cp    cp          0.0000     0.0000     0.0000
- 1.3  1   c     c     cp    np          0.0000     0.0000     0.0000
- 1.0  1   h     c     cp    cp         -5.5679     1.4083     0.3010
- 1.3  1   h     c     cp    np          0.0000     0.0000     0.0000
- 1.0  1   c     c     n     c          -4.7070    -1.0555    -2.9844
- 1.0  1   c     c     n     c_1        -3.9501    -0.4002    -0.6798
- 1.0  1   c     c     n     h*         -3.5406    -3.3866     0.0352
- 1.3  1   c-    c     n     c_1         0.0000     0.0000     0.0000
- 1.3  1   c-    c     n     h*          0.0000     0.0000     0.0000
- 1.0  1   c_1   c     n     c           1.2610    -3.5631    -3.0902
- 1.0  1   c_1   c     n     c_1        -4.7439    -5.1049    -5.4294
- 1.0  1   c_1   c     n     h*         -1.4517     4.0426    -0.5276
- 1.0  1   h     c     n     c          -2.2930     0.3254     0.9658
- 1.0  1   h     c     n     c_1        -0.6899    -2.2646     1.1579
- 1.0  1   h     c     n     h*         -1.1752     2.8058     0.8083
- 1.0  1   c     c     n+    c           6.2579    -5.0818     6.0511
- 1.0  1   c     c     n+    h+         -0.5922    -1.2262     0.4264
- 1.3  1   c_0   c     n+    h+          0.0000     0.0000     0.0000
- 1.3  1   c_1   c     n+    h+          0.0000     0.0000     0.0000
- 1.0  1   h     c     n+    c           0.7630     2.6303    -2.5974
- 1.0  1   h     c     n+    h+         -0.6980     0.8910    -0.1895
- 1.1  1   c     c     n=    cr         -1.4041     0.0273     3.4079
- 1.1  1   h     c     n=    c=          5.1711     0.3481    -1.7808
- 1.1  1   c     c     n=1   cr         -1.4041     0.0273     3.4079
- 1.1  1   h     c     n=1   c=          5.1711     0.3481    -1.7808
- 1.1  1   c     c     n=2   cr         -1.4041     0.0273     3.4079
- 1.1  1   h     c     n=2   c=          5.1711     0.3481    -1.7808
- 1.0  1   c     c     na    c          -8.0036    -7.7321    -3.0640
- 1.0  1   c     c     na    h*         -2.2208     0.5479    -0.3527
- 1.0  1   h     c     na    c          -6.4529    -6.8122    -1.1632
- 1.0  1   h     c     na    h*         -3.4611     1.6996    -0.6007
- 1.0  1   c     c     nr    c+         -1.4041     0.0273     3.4079
- 1.0  1   c     c     nr    h*         -2.3795     2.5294    -0.7295
- 1.0  1   h     c     nr    c+          5.1711     0.3481    -1.7808
- 1.0  1   h     c     nr    h*         -0.4138    -2.8616     0.0071
- 1.0  1   c     c     o     c          -5.9288    -2.7007    -0.3175
- 1.0  1   c     c     o     c_0         9.9416     2.6421     2.2333
- 1.0  1   c     c     o     h*          1.2472     0.0000     0.7485
- 1.0  1   c_0   c     o     c_0         0.2579     3.9647     2.0421
- 1.0  1   h     c     o     c          -6.8007    -4.6546    -1.4101
- 1.0  1   h     c     o     c_0         7.7147     4.2557    -1.0118
- 1.0  1   h     c     o     h*          0.0000     0.9241    -0.5889
- 2.1  6   c     c     o_2   c_1        -5.4350     0.0000     0.0000
- 1.0  1   c     c     s     c          -2.5172    -2.0107    -2.8547
- 1.0  1   c     c     s     h           0.5020    -1.0204    -0.9177
- 1.0  1   c     c     s     s          -0.3126    -0.7601    -0.9170
- 1.0  1   h     c     s     c          -0.6955    -2.9427    -1.2372
- 1.0  1   h     c     s     h          -0.3729     0.5373    -0.7035
- 1.0  1   h     c     s     s          -0.2656    -2.0225    -0.6959
- 1.0  1   s     c     s     c           1.0855    -2.3500     0.7030
- 1.0  1   s     c     s     h           0.4519    -0.5196     0.2959
- 2.2  9   h     c     si    c           0.0000     0.0000     0.0000
- 2.2  9   h     c     si    h           0.0000     0.0000    -0.5906
- 2.2  9   h     c     si    si          0.0000     0.0000    -0.1909
- 1.0  1   nr    c+    nr    c          -0.1366     8.6368    -3.9926
- 1.0  1   nr    c+    nr    h*          1.5296     4.9027     1.1466
- 1.0  1   c     c=    c=    c          -0.1899     5.5768     0.0000
- 1.0  1   c     c=    c=    h           1.1220     6.0669     0.0000
- 1.0  1   h     c=    c=    h           0.8558     6.3911     0.0000
- 1.0  1   c     c=    c=1   c          -0.1899     5.5768     0.0000
- 1.0  1   c     c=    c=1   h           1.1220     6.0669     0.0000
- 1.0  1   h     c=    c=1   c           1.1220     6.0669     0.0000
- 1.0  1   h     c=    c=1   h           0.8558     6.3911     0.0000
- 1.0  1   c     c=    c=2   c          -0.1899     5.5768     0.0000
- 1.0  1   c     c=    c=2   h           1.1220     6.0669     0.0000
- 1.0  1   h     c=    c=2   c           1.1220     6.0669     0.0000
- 1.0  1   h     c=    c=2   h           0.8558     6.3911     0.0000
- 1.0  1   c     c=1   c=1   h           1.1220     6.0669     0.0000
- 1.0  1   c     c=1   c=2   h           1.1220     6.0669     0.0000
- 1.0  1   h     c=1   c=2   c           1.1220     6.0669     0.0000
- 1.0  1   c     c=2   c=2   h           1.1220     6.0669     0.0000
- 1.0  1   o_1   c_0   o     c           0.4552     7.3091     0.2842
- 1.0  1   o_1   c_0   o     h*          5.2742     3.3850    -7.9263
- 2.1  8   n_2   c_1   cp    cp          0.0000     2.4002     0.0000
- 2.1  6   o_1   c_1   cp    cp          0.0000     2.4002     0.0000
- 2.1  6   o_2   c_1   cp    cp          0.0000     2.4002     0.0000
- 1.0  1   h     c_1   n     c_1        -0.4825    -0.0591    -0.8262
- 1.0  1   n     c_1   n     h*         -1.2443    -4.4363     2.2089
- 1.0  1   o_1   c_1   n     c          -8.8301    14.3079    -1.7716
- 1.0  1   o_1   c_1   n     c_1        -0.1118    -1.1990     0.6784
- 1.0  1   o_1   c_1   n     h*         -0.9084     6.1447    -0.4852
- 2.1  8   c     c_1   n_2   c          -9.2512     3.4093    -2.8365
- 2.1  8   c     c_1   n_2   hn2        -0.5298     4.7356    -1.0637
- 2.1  8   h     c_1   n_2   c         -11.7253     3.2050    -3.0119
- 2.1  8   h     c_1   n_2   hn2        -0.9656     5.2038    -2.3087
- 2.1  8   c     c_1   o_2   c           1.3445     3.5515    -4.9202
- 2.1  8   c     c_1   o_2   ho2         2.1452     0.5482    -2.3693
- 2.1  8   h     c_1   o_2   c           0.1687     3.5065    -2.0722
- 2.1  8   h     c_1   o_2   ho2        -1.8538     2.5766    -0.6194
- 2.1  6   o_1   c_1   o_2   c           4.2600     0.0000     0.0000
- 1.0  6   o_1   c_1   o_2   c           0.0000     4.9491     0.0000
- 2.1  6   o_1   c_1   o_2   cp          4.2600     0.0000     0.0000
- 2.1  6   o_1   c_1   o_2   ho2         4.2600     0.0000     0.0000
- 2.1  7   n_2   c_2   n_2   c           0.0000     6.3286     0.0000
- 2.1  7   n_2   c_2   n_2   cp          0.0000     6.3286     0.0000
- 2.1  7   n_2   c_2   n_2   ho2         0.0000     6.3286     0.0000
- 2.1  7   o_1   c_2   n_2   c           0.0000     4.4700     0.0000
- 2.1  7   o_1   c_2   n_2   cp          0.0000     4.4700     0.0000
- 2.1  7   o_1   c_2   n_2   hn2         0.0000     4.4700     0.0000
- 2.1  7   o_2   c_2   n_2   c           0.0000     6.3163     0.0000
- 2.1  7   o_2   c_2   n_2   cp          0.0000     6.3163     0.0000
- 2.1  7   o_2   c_2   n_2   hn2         0.0000     6.3163     0.0000
- 2.1  7   n_2   c_2   o_2   c           0.0000     6.3562     0.0000
- 2.1  7   n_2   c_2   o_2   cp          0.0000     6.3562     0.0000
- 2.1  7   n_2   c_2   o_2   ho2         0.0000     6.3562     0.0000
- 2.1  7   o_1   c_2   o_2   c           0.0000     4.7148     0.0000
- 2.1  7   o_1   c_2   o_2   cp          0.0000     4.7148     0.0000
- 2.1  7   o_1   c_2   o_2   ho2         0.0000     4.7148     0.0000
- 2.1  7   o_2   c_2   o_2   c           0.0000     6.4376     0.0000
- 2.1  7   o_2   c_2   o_2   cp          0.0000     6.4376     0.0000
- 2.1  7   o_2   c_2   o_2   ho2         0.0000     6.4376     0.0000
- 1.0  1   c     cp    cp    cp          0.0000     9.1792     0.0000
- 1.0  1   c     cp    cp    h           0.0000     3.9421     0.0000
- 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000
- 2.1  6   c_1   cp    cp    cp          0.0000     3.8762     0.0000
- 1.0  1   cp    cp    cp    cp         27.5989    -2.3120     0.0000
- 1.0  1   cp    cp    cp    h           0.0000    -1.1521     0.0000
- 2.1  7   cp    cp    cp    n_2         0.0000     5.2012     0.0000
- 1.0  1   cp    cp    cp    nh         26.8015     0.9613     0.0000
- 1.0  1   cp    cp    cp    nn          0.0000    -0.5693     0.0000
- 1.0  1   cp    cp    cp    np          0.0000    11.1878     0.0000
- 1.0  1   cp    cp    cp    o           0.0000     4.8255     0.0000
- 1.0  6   cp    cp    cp    o_2         0.0000     3.8762     0.0000
- 1.0  1   cp    cp    cp    op          0.0000    26.4272     0.0000
- 2.2  9   cp    cp    cp    si          0.0000    11.1576     0.0000
- 1.0  1   cp    cp    cp    sp          0.0000    13.4627     0.0000
- 1.0  1   h     cp    cp    h           0.0000     4.8228     0.0000
- 2.1  7   h     cp    cp    n_2         0.0000     5.2012     0.0000
- 1.0  1   h     cp    cp    nh          0.0000     6.3385     0.0000
- 1.0  1   h     cp    cp    nn          0.0000     2.2883     0.0000
- 1.0  1   h     cp    cp    np          0.0000     8.6527     0.0000
- 1.0  1   h     cp    cp    o           0.0000     5.5432     0.0000
- 1.0  6   h     cp    cp    o_2         0.0000     3.8762     0.0000
- 1.0  1   h     cp    cp    op          0.0000     5.2006     0.0000
- 2.0  5   h     cp    cp    oz          0.0000     3.8762     0.0000
- 2.2  9   h     cp    cp    si          0.0000     6.2168     0.0000
- 1.0  1   h     cp    cp    sp          0.0000     8.4859     0.0000
- 1.0  1   nh    cp    cp    nh          0.0000    36.5009     0.0000
- 1.0  1   nh    cp    cp    np          0.0000    12.7701     0.0000
- 1.0  1   np    cp    cp    np          0.0000     1.2134     0.0000
- 1.0  1   np    cp    cp    op          0.0000    -0.4207     0.0000
- 1.0  1   np    cp    cp    sp          0.0000   -10.5789     0.0000
- 2.1  7   cp    cp    n_2   c_2         0.0000     4.9027     0.0000
- 2.1  7   cp    cp    n_2   hn2         0.0000     2.4730     0.0000
- 1.0  1   cp    cp    nh    cp        -16.9541     6.1871     0.0000
- 1.0  1   cp    cp    nh    h*          0.0000     4.9809     0.0000
- 1.1  1   cp    cp    nh    hi          0.0000     4.9809     0.0000
- 1.0  1   cp    cp    nh    np          0.0000     4.1700     0.0000
- 1.0  1   h     cp    nh    cp          0.0000     1.1896     0.0000
- 1.0  1   h     cp    nh    h*          0.0000     4.1961     0.0000
- 1.1  1   h     cp    nh    hi          0.0000     4.1961     0.0000
- 1.0  1   h     cp    nh    np          0.0000    -1.5328     0.0000
- 1.0  1   nh    cp    nh    cp          0.0000    29.4327     0.0000
- 1.0  1   nh    cp    nh    h*          0.0000     2.6467     0.0000
- 1.1  1   nh    cp    nh    hi          0.0000     2.6467     0.0000
- 1.0  1   np    cp    nh    cp          0.0000    21.5895     0.0000
- 1.0  1   np    cp    nh    h*          0.0000     0.1319     0.0000
- 1.1  1   np    cp    nh    hi          0.0000     0.1319     0.0000
- 1.0  1   cp    cp    nn    h*          0.0000     3.2085     0.0000
- 1.0  1   np    cp    nn    h*          0.0000     3.3310     0.0000
- 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000
- 1.0  1   cp    cp    np    cp          0.0000     6.8193     0.0000
- 1.0  1   cp    cp    np    nh          0.0000    40.5311     0.0000
- 1.0  1   cp    cp    np    np          0.0000     6.2778     0.0000
- 1.0  1   h     cp    np    cp          0.0000     5.5902     0.0000
- 1.0  1   h     cp    np    nh          0.0000    16.9791     0.0000
- 1.0  1   h     cp    np    np          0.0000     6.1422     0.0000
- 1.0  1   nh    cp    np    cp          0.0000    27.4546     0.0000
- 1.0  1   nn    cp    np    cp          0.0000     1.2696     0.0000
- 1.0  1   np    cp    np    cp          0.0000     3.5336     0.0000
- 1.0  1   op    cp    np    cp          0.0000    32.9586     0.0000
- 1.0  1   op    cp    np    np          0.0000    16.6039     0.0000
- 1.0  1   sp    cp    np    cp          0.0000    -0.0974     0.0000
- 1.0  1   sp    cp    np    np          0.0000   -13.8045     0.0000
- 1.0  1   cp    cp    o     h*          1.1580     3.2697     3.5132
- 2.1  6   cp    cp    o_2   c_1         0.0000     2.2650     0.0000
- 2.1  7   cp    cp    o_2   c_2         0.0000     2.2650     0.0000
- 1.0  1   cp    cp    op    cp          0.0000    42.2966     0.0000
- 1.0  1   h     cp    op    cp          0.0000     3.1100     0.0000
- 1.0  1   np    cp    op    cp          0.0000    32.4564     0.0000
- 2.0  5   cp    cp    oz    cz          0.0000     2.2650     0.0000
- 2.2  9   cp    cp    si    h           0.0000     0.0000    -0.3146
- 1.0  1   cp    cp    sp    cp          0.0000    46.3218     0.0000
- 1.0  1   h     cp    sp    cp          0.0000     1.5349     0.0000
- 1.0  1   np    cp    sp    cp          0.0000    54.8848     0.0000
- 1.1  1   nr    cr    n=    c          -0.1366     8.6368    -3.9926
- 1.1  1   nr    cr    n=1   c          -0.1366     8.6368    -3.9926
- 1.1  1   nr    cr    n=2   c          -0.1366     8.6368    -3.9926
- 1.1  1   n=    cr    nr    h*          1.5296     4.9027     1.1466
- 1.1  1   n=1   cr    nr    h*          1.5296     4.9027     1.1466
- 1.1  1   n=2   cr    nr    h*          1.5296     4.9027     1.1466
- 2.0  5   oo    cz    oz    c           0.0000     4.6748     0.0000
- 2.0  5   oo    cz    oz    cp          0.0000     4.9491     0.0000
- 2.0  5   oo    cz    oz    ho2         0.0000     4.6500     0.0000
- 2.0  5   oz    cz    oz    c           0.0000     6.4736     0.0000
- 2.0  5   oz    cz    oz    cp          0.0000     6.3562     0.0000
- 2.0  5   oz    cz    oz    ho2         0.0000     6.4376     0.0000
- 1.0  1   cp    nh    np    cp          0.0000     3.9201     0.0000
- 1.0  1   h*    nh    np    cp          0.0000    10.0181     0.0000
- 1.1  1   hi    nh    np    cp          0.0000    10.0181     0.0000
- 1.0  1   cp    np    np    cp          0.0000    13.3902     0.0000
- 1.0  1   c     s     s     c          -0.2540    -4.3405    -0.5273
- 1.0  1   c     s     s     h          -0.3517    -5.2531    -0.0775
- 1.0  1   h     s     s     h          -0.7575    -5.2517    -0.6380
- 2.2  9   c     si    si    h           0.0000     0.0000    -0.6941
- 2.2  9   h     si    si    h           0.0000     0.0000    -0.6302
- 2.2  9   h     si    si    si          0.0000     0.0000     0.0000
-
-
-#angle-torsion_3      cff91
-
-> E = (Theta - Theta0) * 
->      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
-
-!                                                  LEFT                               RIGHT
-!                                      -----------------------------       -----------------------------
-!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)          F(1)       F(2)       F(3)
-!--- ---  ----- ----- ----- -----      -------    -------    -------       -------    -------    -------
- 1.0  1   c     c     c     c           0.3886    -0.3139     0.1389
- 1.0  1   c     c     c     c-         16.6010     0.1267     3.1777       -0.7732     2.4204    -1.5184
- 1.0  1   c     c     c     c=          2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
- 1.0  1   c     c     c     c=1         2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
- 1.0  1   c     c     c     c=2         2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
- 1.0  1   c     c     c     c_0        -0.7456    -0.9583     0.8454       -2.5845    -1.2743     1.7141
- 1.0  1   c     c     c     c_1        -0.2607     0.3203    -0.2283        0.0515    -0.0674    -0.0474
- 1.0  1   c     c     c     h          -0.2454     0.0000    -0.1136        0.3113     0.4516    -0.1988
- 1.0  1   c     c     c     n          -0.5501    -1.6982     0.2485        0.2039     0.1602    -0.7946
- 1.0  1   c     c     c     n+         -0.9595     0.7467    -1.9504       -0.1098    -0.2380     0.1934
- 1.1  1   c     c     c     n=         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
- 1.1  1   c     c     c     n=1        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
- 1.1  1   c     c     c     n=2        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
- 1.0  1   c     c     c     na         -1.9225    -1.3450     0.2210        2.0125     0.9440    -2.7612
- 1.0  1   c     c     c     o           0.5623    -0.3041    -0.4015        0.9672    -0.7566    -1.2331
- 1.0  1   c     c     c     s          -2.0927    -0.1498    -1.7848        1.1179     0.3638     0.9423
- 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c-    c     c     h           1.6575    -0.4577     0.3610        3.9318     2.2235     0.3670
- 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c=    c     c     c=         -0.4053     0.0000     0.4300
- 1.0  1   c=    c     c     c=1        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
- 1.0  1   c=    c     c     c=2        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
- 1.0  1   c=    c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
- 1.0  1   c=1   c     c     c=1        -0.4053     0.0000     0.4300
- 1.0  1   c=1   c     c     c=2        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
- 1.0  1   c=1   c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
- 1.0  1   c=2   c     c     c=2        -0.4053     0.0000     0.4300
- 1.0  1   c=2   c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
- 1.0  1   c_0   c     c     c_0        -1.2721     1.3999     2.1186
- 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_0   c     c     h          -1.6930    -0.6252    -0.2148        0.0492     0.7162    -0.2277
- 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_0   c     c     o          -1.5208    -0.2517    -1.4935        0.1954     2.8739     0.2244
- 1.0  1   c_1   c     c     c_1         3.4514     1.2507    -0.0448
- 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_1   c     c     h          -0.7466    -0.9448    -0.6321        0.0162     1.4211    -1.4092
- 1.0  1   c_1   c     c     n          -1.3514    -2.3795    -0.2640       -1.5812    -0.8296    -1.6076
- 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     c     h          -0.8085     0.5569    -0.2466
- 1.0  1   h     c     c     n          -1.2469     1.6933    -1.2081       -1.9820     0.2325    -0.3928
- 1.0  1   h     c     c     n+         -3.4109     0.6476    -0.9584       -2.8694     1.6172    -1.4627
- 1.1  1   h     c     c     n=         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
- 1.1  1   h     c     c     n=1        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
- 1.1  1   h     c     c     n=2        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
- 1.0  1   h     c     c     na          0.5111     1.6328    -1.0155       -1.1075     0.2820     0.8318
- 1.0  1   h     c     c     nr         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
- 1.0  1   h     c     c     o           2.3668     2.4920    -1.0122       -0.1892     0.4918     0.7273
- 1.0  1   h     c     c     s          -2.0382     0.2102    -0.9023        0.3322    -0.0519    -0.3553
- 1.3  1   n     c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   n     c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   na    c     c     na          1.3673     0.4528    -2.7700
- 1.0  1   o     c     c     o           0.5511     0.9737    -0.6673
- 1.0  1   s     c     c     s          -5.0565    -0.6355     0.6015
- 1.0  1   c     c     c-    o-         13.2220     1.3271    -0.3941        2.9333     2.2593    -0.5573
- 1.0  1   h     c     c-    o-         12.0720     0.2388    -0.0426       -4.2825     1.1254    -0.1481
- 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     c=    c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
- 1.0  1   c     c     c=    c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=    c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=    c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=    h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
- 1.0  1   c=    c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   c=1   c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   c=2   c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   h     c     c=    c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
- 1.0  1   h     c     c=    c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=    c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=    c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=    h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
- 1.0  1   c     c     c=1   c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
- 1.0  1   c     c     c=1   c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=1   c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=1   c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=1   h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
- 1.0  1   c=    c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   c=1   c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   c=2   c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   h     c     c=1   c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
- 1.0  1   h     c     c=1   c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=1   c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=1   c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=1   h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
- 1.0  1   c     c     c=2   c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
- 1.0  1   c     c     c=2   c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=2   c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=2   c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
- 1.0  1   c     c     c=2   h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
- 1.0  1   c=    c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=    c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   c=1   c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=1   c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   c=2   c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
- 1.0  1   c=2   c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
- 1.0  1   h     c     c=2   c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
- 1.0  1   h     c     c=2   c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=2   c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=2   c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
- 1.0  1   h     c     c=2   h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
- 1.0  1   c     c     c_0   c          11.8711     0.4675    -0.9932        3.3047     1.6116     0.6520
- 1.0  1   c     c     c_0   h          10.6088    -1.1324    -0.0338        1.1057     0.2554    -0.3863
- 1.0  1   c     c     c_0   o          10.6972     2.7324    -1.1886        5.2514     1.9751     0.1040
- 1.0  1   c     c     c_0   o_1        11.5375    -0.4216    -0.0784        0.6781     1.4473    -0.1388
- 1.0  1   h     c     c_0   c          13.8143     0.1133     0.1601        1.8624     0.6555     0.1809
- 1.0  1   h     c     c_0   h          12.6652    -1.0089    -0.0067       -0.5230     0.4954    -0.0989
- 1.0  1   h     c     c_0   o          13.2959     0.8005    -0.0071       -0.0241     1.4427     0.1212
- 1.0  1   h     c     c_0   o_1        14.4728     0.3339     0.0800       -2.0667     0.9622    -0.2932
- 1.0  1   o     c     c_0   h          -0.1859     0.8282    -0.3060        0.4929    -0.3498    -0.2581
- 1.0  1   o     c     c_0   o_1         1.1337    -1.1729     1.3341        0.9678    -0.1998    -0.3288
- 1.0  1   c     c     c_1   n           2.1802    -0.0335    -1.3816        2.1221     0.5032    -0.0767
- 1.0  1   c     c     c_1   o_1         0.0885    -1.3703    -0.5452        0.6750     0.5965     0.6725
- 1.0  1   h     c     c_1   n           7.0950     0.0075     0.6910        2.0013     0.5068     0.8406
- 1.0  1   h     c     c_1   o_1         9.1299    -0.4847     0.3582       -1.4946     0.7308    -0.2083
- 1.0  1   n     c     c_1   n          -0.8197    -0.8239     2.4591       -0.0446     0.6377    -6.3639
- 1.0  1   n     c     c_1   o_1        -1.8188    -2.8142     2.3527        0.9836     3.7792     5.5095
- 1.3  1   n+    c     c_1   n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   n+    c     c_1   o_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c     c     cp    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     cp    cp          4.6266     0.1632     0.0461        0.2251     0.6548     0.1237
- 1.3  1   h     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c     c     n     c          -0.2874     1.7740     0.2737        1.2928     2.0632    -0.1540
- 1.0  1   c     c     n     c_1        -0.7555     0.0564     1.2177       -1.5230     1.1296     0.7167
- 1.0  1   c     c     n     h*         -2.8967     2.7084    -0.0375       -0.5807     0.2041    -0.1384
- 1.3  1   c-    c     n     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c-    c     n     h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   c_1   c     n     c           3.4989    -3.5786    -2.2092       -0.4487     2.5120     2.5692
- 1.0  1   c_1   c     n     c_1         4.7811     1.8407     1.2990       -2.4085     0.8761    -1.1066
- 1.0  1   c_1   c     n     h*         -3.6735     2.0320     0.3780        0.0619    -0.3167    -1.4636
- 1.0  1   h     c     n     c          -1.7530     1.2998     0.5059        0.3543    -0.3981    -0.1951
- 1.0  1   h     c     n     c_1        -1.5157     2.0781     0.5364        0.0372    -0.3418    -0.0775
- 1.0  1   h     c     n     h*         -3.7022     1.3876     0.2393       -0.3868     0.2041     0.0445
- 1.0  1   c     c     n+    c          -1.2877     4.8056     1.1481       -3.7682     2.7464    -1.6272
- 1.0  1   c     c     n+    h+         -3.5237    -0.3880    -0.4954       -2.1025    -0.9363     0.4381
- 1.3  1   c_0   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.3  1   c_1   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   h     c     n+    c          -0.0839     1.5477    -0.2284        1.6840     0.4087     0.4293
- 1.0  1   h     c     n+    h+         -2.4112    -0.4658    -0.0738       -1.7705    -0.8407    -0.2881
- 1.1  1   c     c     n=    cr         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
- 1.1  1   h     c     n=    cr         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
- 1.1  1   c     c     n=1   cr         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
- 1.1  1   h     c     n=1   cr         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
- 1.1  1   c     c     n=2   cr         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
- 1.1  1   h     c     n=2   cr         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
- 1.0  1   c     c     na    c          -2.7883     1.5193     1.4796        1.2031     1.3645    -0.7071
- 1.0  1   c     c     na    h*         -3.3430     4.4558    -0.0346        0.2873    -0.8072    -0.0960
- 1.0  1   h     c     na    c          -2.6321     0.9353    -0.8398       -1.3582     0.1465    -0.5729
- 1.0  1   h     c     na    h*         -3.9582     2.0063     0.3213       -0.4294    -0.4442    -0.6141
- 1.0  1   c     c     nr    c+         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
- 1.0  1   c     c     nr    h*         -2.5229     2.8479     2.0585       -3.6916     4.0605    -1.5440
- 1.0  1   h     c     nr    c+         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
- 1.0  1   h     c     nr    h*         -1.8945     1.2211    -0.7455        0.1095     0.0654     0.1086
- 1.0  1   c     c     o     c          -2.7466     1.4877    -0.8955        0.5676     0.9450     0.0703
- 1.0  1   c     c     o     c_0        -0.4620     1.4492    -0.6765       -0.0890    -0.9159     0.7229
- 1.0  1   c     c     o     h*         -3.5903     2.5225     0.4888        0.8726    -0.3577     0.3888
- 1.0  1   c_0   c     o     c_0        -0.3879     0.1303     0.0515        0.6985    -0.4001    -0.4257
- 1.0  1   h     c     o     c          -1.8234     1.6393     0.5144       -0.7777     0.4340    -0.6653
- 1.0  1   h     c     o     c_0        -0.4990     2.8061    -0.0401       -0.3142    -0.8699     0.0971
- 1.0  1   h     c     o     h*         -3.4060     1.6396     0.0737        0.0000    -0.2810    -0.5944
- 1.0  1   c     c     s     c           5.1289     2.0927    -2.4004       -4.5489     0.0886     0.6237
- 1.0  1   c     c     s     h          -0.6045     3.8941     0.8885        1.0193    -0.6016     0.2097
- 1.0  1   c     c     s     s          -0.8964     3.3999    -0.2082       -5.9560     6.3297    -4.2261
- 1.0  1   h     c     s     c           0.5962     3.3479     0.2265       -1.0888    -0.2000    -0.0909
- 1.0  1   h     c     s     h          -2.2533     2.6948    -0.1723        1.4340    -0.1915    -0.2611
- 1.0  1   h     c     s     s          -3.5098     2.3035    -0.5033       -0.2723     0.8581    -0.4014
- 1.0  1   s     c     s     c          -0.8600     0.8600     0.8600       -6.9151    -2.3017     1.1372
- 1.0  1   s     c     s     h          -0.8600     1.2900     1.2900        2.3096    -1.2955    -0.1262
- 2.2  9   h     c     si    c           0.0000     0.0000     0.3382        0.0000     0.0000     0.4272
- 2.2  9   h     c     si    h           0.0000     0.0000     0.0000        0.0000     0.0000    -0.1423
- 2.2  9   h     c     si    si          0.0000     0.0000     0.1637        0.0000     0.0000     0.0462
- 1.0  1   nr    c+    nr    c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
- 1.0  1   nr    c+    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
- 1.0  1   c     c=    c=    c          -4.3970     2.5810     0.0000
- 1.0  1   c     c=    c=    h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
- 1.0  1   h     c=    c=    h          -1.8911     3.2540     0.0000
- 1.0  1   c     c=    c=1   c          -4.3970     2.5810     0.0000       -4.3970     2.5810     0.0000
- 1.0  1   c     c=    c=1   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
- 1.0  1   h     c=    c=1   c          -1.5176     3.7112     0.0000       -5.4082     1.4731     0.0000
- 1.0  1   h     c=    c=1   h          -1.8911     3.2540     0.0000       -1.8911     3.2540     0.0000
- 1.0  1   c     c=    c=2   c          -4.3970     2.5810     0.0000       -4.3970     2.5810     0.0000
- 1.0  1   c     c=    c=2   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
- 1.0  1   h     c=    c=2   c          -1.5176     3.7112     0.0000       -5.4082     1.4731     0.0000
- 1.0  1   h     c=    c=2   h          -1.8911     3.2540     0.0000       -1.8911     3.2540     0.0000
- 1.0  1   c     c=1   c=1   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
- 1.0  1   c     c=1   c=2   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
- 1.0  1   h     c=1   c=2   c          -1.5176     3.7112     0.0000       -5.4082     1.4731     0.0000
- 1.0  1   c     c=2   c=2   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
- 1.0  1   c     c_0   o     c           0.9701    -2.5169     1.7195        0.8831    -0.8203     0.2405
- 1.0  1   c     c_0   o     h*         -1.5224    -1.2931    -0.1378        2.2044     0.2483    -1.9797
- 1.0  1   h     c_0   o     c           3.4954    -3.1904     0.4900       -0.2532     0.4695     0.8187
- 1.0  1   h     c_0   o     h*         -0.8264    -1.1986    -1.0607        0.0916     0.8164    -1.3148
- 1.0  1   o_1   c_0   o     c           5.9732     2.7261     1.9052        2.3573     1.0059    -0.0327
- 1.0  1   o_1   c_0   o     h*         -4.2614    -2.1352    -1.7658       -0.4555     0.2043    -1.0606
- 1.0  1   c     c_1   n     c           4.2133     2.9302     3.2903        5.9160     1.7856     0.4052
- 1.0  1   c     c_1   n     h*         -2.2134     1.2909     0.9726        1.9306     0.2105     0.0557
- 1.0  1   h     c_1   n     c           0.1359     3.1321     0.2142        6.1827    -0.3528    -0.2149
- 1.0  1   h     c_1   n     c_1        -2.5789     2.4858     1.0054        1.6253    -1.2644     0.5926
- 1.0  1   h     c_1   n     h*         -2.1825     2.0443    -0.1457        2.2206     0.5706    -0.0180
- 1.0  1   n     c_1   n     h*         -2.6748     1.5760     0.0730        0.4592    -0.4613     0.3508
- 1.0  1   o_1   c_1   n     c           4.4466     4.0317     1.7129        7.4427     2.1505    -0.2206
- 1.0  1   o_1   c_1   n     c_1        -1.5747     2.3997    -0.2851       -0.3038    -0.0548    -0.3188
- 1.0  1   o_1   c_1   n     h*         -2.6238     0.3606     0.5474        2.3848     0.7030     0.1399
- 1.0  1   c     cp    cp    cp          0.0000    -4.4683     0.0000        0.0000     3.8987     0.0000
- 1.0  1   c     cp    cp    h           0.0000    -0.1242     0.0000        0.0000     3.4601     0.0000
- 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   cp    cp    cp    cp          1.9767     1.0239     0.0000
- 1.0  1   cp    cp    cp    h           0.0000     2.5014     0.0000        0.0000     2.7147     0.0000
- 1.0  1   cp    cp    cp    nh         -9.9278    -5.3449     0.0000       -7.0296    -6.3611     0.0000
- 1.0  1   cp    cp    cp    nn          0.0000     9.0901     0.0000        0.0000    -6.0882     0.0000
- 1.0  1   cp    cp    cp    np          0.0000     8.5235     0.0000        0.0000     6.9465     0.0000
- 1.0  1   cp    cp    cp    o           0.0000    10.0155     0.0000        0.0000     1.7404     0.0000
- 1.0  1   cp    cp    cp    op          0.0000    15.0720     0.0000        0.0000    22.8370     0.0000
- 2.2  9   cp    cp    cp    si          0.0000    -5.5448     0.0000        0.0000     4.3281     0.0000
- 1.0  1   cp    cp    cp    sp          0.0000     2.2824     0.0000        0.0000     4.7164     0.0000
- 1.0  1   h     cp    cp    h           0.0000     2.4501     0.0000
- 1.0  1   h     cp    cp    nh          0.0000     3.8936     0.0000        0.0000     2.6686     0.0000
- 1.0  1   h     cp    cp    nn          0.0000     2.9813     0.0000        0.0000     0.2787     0.0000
- 1.0  1   h     cp    cp    np          0.0000     2.6369     0.0000        0.0000     0.9126     0.0000
- 1.0  1   h     cp    cp    o           0.0000     1.8729     0.0000        0.0000     2.5706     0.0000
- 1.0  1   h     cp    cp    op          0.0000     3.1723     0.0000        0.0000    -1.6882     0.0000
- 2.2  9   h     cp    cp    si          0.0000     4.5914     0.0000        0.0000     1.1079     0.0000
- 1.0  1   h     cp    cp    sp          0.0000     3.2082     0.0000        0.0000     2.4807     0.0000
- 1.0  1   nh    cp    cp    nh          0.0000    23.0437     0.0000
- 1.0  1   nh    cp    cp    np          0.0000    12.8485     0.0000        0.0000     7.4493     0.0000
- 1.0  1   np    cp    cp    np          0.0000    16.0967     0.0000
- 1.0  1   np    cp    cp    op          0.0000     0.9449     0.0000        0.0000    12.6989     0.0000
- 1.0  1   np    cp    cp    sp          0.0000     2.3897     0.0000        0.0000     4.2033     0.0000
- 1.0  1   cp    cp    nh    cp         25.2371     4.8848     0.0000        1.0949     6.1583     0.0000
- 1.0  1   cp    cp    nh    h*          0.0000     2.3151     0.0000        0.0000     1.0530     0.0000
- 1.0  1   cp    cp    nh    np          0.0000    28.9149     0.0000        0.0000     7.0823     0.0000
- 1.0  1   h     cp    nh    cp          0.0000     1.2580     0.0000        0.0000     0.8392     0.0000
- 1.0  1   h     cp    nh    h*          0.0000    -0.4946     0.0000        0.0000     1.6589     0.0000
- 1.0  1   h     cp    nh    np          0.0000     2.2090     0.0000        0.0000    -1.1106     0.0000
- 1.0  1   nh    cp    nh    cp          0.0000    28.8815     0.0000        0.0000    28.8729     0.0000
- 1.0  1   nh    cp    nh    h*          0.0000     1.2639     0.0000        0.0000     3.5635     0.0000
- 1.0  1   np    cp    nh    cp          0.0000    23.4288     0.0000        0.0000    38.8606     0.0000
- 1.0  1   np    cp    nh    h*          0.0000    -0.2659     0.0000        0.0000     0.1553     0.0000
- 1.0  1   cp    cp    nn    h*          0.0000     1.2616     0.0000        0.0000     0.7744     0.0000
- 1.0  1   np    cp    nn    h*          0.0000    -1.7963     0.0000        0.0000     1.5019     0.0000
- 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
- 1.0  1   cp    cp    np    cp          0.0000     2.9321     0.0000        0.0000     4.1497     0.0000
- 1.0  1   cp    cp    np    nh          0.0000     0.5148     0.0000        0.0000    12.1184     0.0000
- 1.0  1   cp    cp    np    np          0.0000    11.9786     0.0000        0.0000    11.7559     0.0000
- 1.0  1   h     cp    np    cp          0.0000     2.8755     0.0000        0.0000    -0.7484     0.0000
- 1.0  1   h     cp    np    nh          0.0000     6.9505     0.0000        0.0000    -1.8868     0.0000
- 1.0  1   h     cp    np    np          0.0000     3.8763     0.0000        0.0000     0.6485     0.0000
- 1.0  1   nh    cp    np    cp          0.0000     6.1188     0.0000        0.0000     2.0666     0.0000
- 1.0  1   nn    cp    np    cp          0.0000     5.6896     0.0000        0.0000     1.4949     0.0000
- 1.0  1   np    cp    np    cp          0.0000     4.3346     0.0000        0.0000     5.6896     0.0000
- 1.0  1   op    cp    np    cp          0.0000    11.8323     0.0000        0.0000     8.4649     0.0000
- 1.0  1   op    cp    np    np          0.0000     7.3738     0.0000        0.0000     5.0348     0.0000
- 1.0  1   sp    cp    np    cp          0.0000    22.0468     0.0000        0.0000     6.6427     0.0000
- 1.0  1   sp    cp    np    np          0.0000    23.0599     0.0000        0.0000     3.3755     0.0000
- 1.0  1   cp    cp    o     h*         -5.1360    -1.0122     0.0000        4.6852     0.0230    -0.5980
- 1.0  1   cp    cp    op    cp          0.0000    35.3158     0.0000        0.0000    38.1416     0.0000
- 1.0  1   h     cp    op    cp          0.0000    -2.4175     0.0000        0.0000     4.2906     0.0000
- 1.0  1   np    cp    op    cp          0.0000    45.0848     0.0000        0.0000    43.8973     0.0000
- 2.2  9   cp    cp    si    h           0.0000     0.0000    -0.2779        0.0000     0.0000    -0.1932
- 1.0  1   cp    cp    sp    cp          0.0000    49.2187     0.0000        0.0000    45.7531     0.0000
- 1.0  1   h     cp    sp    cp          0.0000     1.9309     0.0000        0.0000     6.2778     0.0000
- 1.0  1   np    cp    sp    cp          0.0000    69.7354     0.0000        0.0000    59.0299     0.0000
- 1.1  1   nr    cr    n=    c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
- 1.1  1   nr    cr    n=1   c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
- 1.1  1   nr    cr    n=2   c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
- 1.1  1   n=    cr    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
- 1.1  1   n=1   cr    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
- 1.1  1   n=2   cr    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
- 1.0  1   cp    nh    np    cp          0.0000    32.3549     0.0000        0.0000    27.2556     0.0000
- 1.0  1   h*    nh    np    cp          0.0000     4.3989     0.0000        0.0000     0.5462     0.0000
- 1.0  1   cp    np    np    cp          0.0000     8.9855     0.0000
- 1.0  1   c     s     s     c          -5.9573     3.1622    -1.3506
- 1.0  1   c     s     s     h          -2.6305     6.8180    -0.0319       -1.4706     3.8645     0.0227
- 1.0  1   h     s     s     h          -2.7059     3.6628    -0.2319
- 2.2  9   c     si    si    h           0.0000     0.0000     0.0000        0.0000     0.0000     0.6090
- 2.2  9   h     si    si    h           0.0000     0.0000    -0.2288
- 2.2  9   h     si    si    si          0.0000     0.0000     0.6171        0.0000     0.0000     0.9809
-
-
-#angle-angle-torsion_1 cff91
-
->  E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
-
-!Ver Ref    I     J     K     L     K(Ang,Ang,Tor)
-!--- ---  ----- ----- ----- -----   --------------
- 3.0 10   oah   az    oah   hoa          5.5622
- 3.0 10   oas   az    oah   hoa          1.2333
- 3.0 10   ob    az    oah   hoa          4.4779
- 3.0 10   oah   az    oas   sz          26.9482
- 3.0 10   oas   az    oas   sz          47.7261
- 3.0 10   ob    az    oas   sz           5.7883
- 3.0 10   oah   az    ob    hb           1.8526
- 3.0 10   oah   az    ob    sz         -43.6531
- 3.0 10   oas   az    ob    hb          -5.6200
- 3.0 10   oas   az    ob    sz         -14.4662
- 1.0  1   c     c     c     c          -22.0450
- 1.0  1   c     c     c     c-         -34.6290
- 1.0  1   c     c     c     c=         -27.9127
- 1.0  1   c     c     c     c=1        -27.9127
- 1.0  1   c     c     c     c=2        -27.9127
- 1.0  1   c     c     c     c_0        -20.3304
- 1.0  1   c     c     c     c_1         -0.3801
- 1.0  1   c     c     c     h          -16.1640
- 1.0  1   c     c     c     n           -1.0631
- 1.0  1   c     c     c     n+         -41.0718
- 1.1  1   c     c     c     n=           0.0000
- 1.1  1   c     c     c     n=1          0.0000
- 1.1  1   c     c     c     n=2          0.0000
- 1.0  1   c     c     c     na         -27.3953
- 1.0  1   c     c     c     o          -29.0420
- 1.0  1   c     c     c     s          -26.7100
- 1.3  1   c-    c     c     c_1          0.0000
- 1.3  1   c-    c     c     cp           0.0000
- 1.0  1   c-    c     c     h          -15.6070
- 1.3  1   c-    c     c     n            0.0000
- 1.0  1   c=    c     c     c=          -9.6558
- 1.0  1   c=    c     c     c=1         -9.6558
- 1.0  1   c=    c     c     c=2         -9.6558
- 1.0  1   c=    c     c     h          -18.3717
- 1.0  1   c=1   c     c     c=1         -9.6558
- 1.0  1   c=1   c     c     c=2         -9.6558
- 1.0  1   c=1   c     c     h          -18.3717
- 1.0  1   c=2   c     c     c=2         -9.6558
- 1.0  1   c=2   c     c     h          -18.3717
- 1.0  1   c_0   c     c     c_0         -4.2783
- 1.3  1   c_0   c     c     c_1          0.0000
- 1.0  1   c_0   c     c     h          -14.3155
- 1.3  1   c_0   c     c     n            0.0000
- 1.0  1   c_0   c     c     o          -32.4436
- 1.0  1   c_1   c     c     c_1          0.1398
- 1.3  1   c_1   c     c     cp           0.0000
- 1.0  1   c_1   c     c     h           -5.3624
- 1.0  1   c_1   c     c     n            0.3510
- 1.3  1   c_1   c     c     o            0.0000
- 1.3  1   c_1   c     c     s            0.0000
- 1.3  1   cp    c     c     h            0.0000
- 1.3  1   cp    c     c     n            0.0000
- 1.0  1   h     c     c     h          -12.5640
- 1.0  1   h     c     c     n          -12.7974
- 1.0  1   h     c     c     n+         -18.9263
- 1.1  1   h     c     c     n=         -27.5064
- 1.1  1   h     c     c     n=1        -27.5064
- 1.1  1   h     c     c     n=2        -27.5064
- 1.0  1   h     c     c     na         -15.7572
- 1.0  1   h     c     c     nr         -27.5064
- 1.0  1   h     c     c     o          -20.2006
- 1.0  1   h     c     c     s          -13.1026
- 1.3  1   n     c     c     o            0.0000
- 1.3  1   n     c     c     s            0.0000
- 1.0  1   na    c     c     na         -11.2307
- 1.0  1   o     c     c     o          -14.0484
- 1.0  1   s     c     c     s          -13.9674
- 1.0  1   c     c     c-    o-         -28.7420
- 1.0  1   h     c     c-    o-         -19.4570
- 1.3  1   n     c     c-    o-           0.0000
- 1.0  1   c     c     c=    c           -2.1072
- 1.0  1   c     c     c=    c=         -20.3707
- 1.0  1   c     c     c=    c=1        -20.3707
- 1.0  1   c     c     c=    c=2        -20.3707
- 1.0  1   c     c     c=    h          -16.8993
- 1.0  1   c=    c     c=    c=         -20.1370
- 1.0  1   c=    c     c=    c=1        -20.1370
- 1.0  1   c=    c     c=    c=2        -20.1370
- 1.0  1   c=    c     c=    h           -8.3551
- 1.0  1   c=1   c     c=    c=         -20.1370
- 1.0  1   c=1   c     c=    c=1        -20.1370
- 1.0  1   c=1   c     c=    c=2        -20.1370
- 1.0  1   c=1   c     c=    h           -8.3551
- 1.0  1   c=2   c     c=    c=         -20.1370
- 1.0  1   c=2   c     c=    c=1        -20.1370
- 1.0  1   c=2   c     c=    c=2        -20.1370
- 1.0  1   c=2   c     c=    h           -8.3551
- 1.0  1   h     c     c=    c          -12.8653
- 1.0  1   h     c     c=    c=         -13.6826
- 1.0  1   h     c     c=    c=1        -13.6826
- 1.0  1   h     c     c=    c=2        -13.6826
- 1.0  1   h     c     c=    h          -10.9512
- 1.0  1   c     c     c=1   c           -2.1072
- 1.0  1   c     c     c=1   c=         -20.3707
- 1.0  1   c     c     c=1   c=1        -20.3707
- 1.0  1   c     c     c=1   c=2        -20.3707
- 1.0  1   c     c     c=1   h          -16.8993
- 1.0  1   c=    c     c=1   c=         -20.1370
- 1.0  1   c=    c     c=1   c=1        -20.1370
- 1.0  1   c=    c     c=1   c=2        -20.1370
- 1.0  1   c=    c     c=1   h           -8.3551
- 1.0  1   c=1   c     c=1   c=         -20.1370
- 1.0  1   c=1   c     c=1   c=1        -20.1370
- 1.0  1   c=1   c     c=1   c=2        -20.1370
- 1.0  1   c=1   c     c=1   h           -8.3551
- 1.0  1   c=2   c     c=1   c=         -20.1370
- 1.0  1   c=2   c     c=1   c=1        -20.1370
- 1.0  1   c=2   c     c=1   c=2        -20.1370
- 1.0  1   c=2   c     c=1   h           -8.3551
- 1.0  1   h     c     c=1   c          -12.8653
- 1.0  1   h     c     c=1   c=         -13.6826
- 1.0  1   h     c     c=1   c=1        -13.6826
- 1.0  1   h     c     c=1   c=2        -13.6826
- 1.0  1   h     c     c=1   h          -10.9512
- 1.0  1   c     c     c=2   c           -2.1072
- 1.0  1   c     c     c=2   c=         -20.3707
- 1.0  1   c     c     c=2   c=1        -20.3707
- 1.0  1   c     c     c=2   c=2        -20.3707
- 1.0  1   c     c     c=2   h          -16.8993
- 1.0  1   c=    c     c=2   c=         -20.1370
- 1.0  1   c=    c     c=2   c=1        -20.1370
- 1.0  1   c=    c     c=2   c=2        -20.1370
- 1.0  1   c=    c     c=2   h           -8.3551
- 1.0  1   c=1   c     c=2   c=         -20.1370
- 1.0  1   c=1   c     c=2   c=1        -20.1370
- 1.0  1   c=1   c     c=2   c=2        -20.1370
- 1.0  1   c=1   c     c=2   h           -8.3551
- 1.0  1   c=2   c     c=2   c=         -20.1370
- 1.0  1   c=2   c     c=2   c=1        -20.1370
- 1.0  1   c=2   c     c=2   c=2        -20.1370
- 1.0  1   c=2   c     c=2   h           -8.3551
- 1.0  1   h     c     c=2   c          -12.8653
- 1.0  1   h     c     c=2   c=         -13.6826
- 1.0  1   h     c     c=2   c=1        -13.6826
- 1.0  1   h     c     c=2   c=2        -13.6826
- 1.0  1   h     c     c=2   h          -10.9512
- 1.0  1   c     c     c_0   c          -10.3309
- 1.0  1   c     c     c_0   h           -9.8926
- 1.0  1   c     c     c_0   o           -0.8819
- 1.0  1   c     c     c_0   o_1        -24.7000
- 1.0  1   h     c     c_0   c          -12.8684
- 1.0  1   h     c     c_0   h           -9.3256
- 1.0  1   h     c     c_0   o          -13.9734
- 1.0  1   h     c     c_0   o_1        -23.1923
- 1.0  1   o     c     c_0   h           -2.0131
- 1.0  1   o     c     c_0   o_1        -23.6140
- 1.0  1   c     c     c_1   n           -5.4514
- 1.0  1   c     c     c_1   o_1         -8.0190
- 1.0  1   h     c     c_1   n          -12.2417
- 1.0  1   h     c     c_1   o_1        -15.3496
- 1.0  1   n     c     c_1   n           -1.7888
- 1.0  1   n     c     c_1   o_1         -6.5339
- 1.3  1   n+    c     c_1   n            0.0000
- 1.3  1   n+    c     c_1   o_1          0.0000
- 1.3  1   c     c     cp    cp           0.0000
- 1.3  1   c     c     cp    np           0.0000
- 1.0  1   h     c     cp    cp          -5.8888
- 1.3  1   h     c     cp    np           0.0000
- 1.0  1   c     c     n     c           -1.7549
- 1.0  1   c     c     n     c_1         -7.4314
- 1.0  1   c     c     n     h*          -4.6337
- 1.3  1   c-    c     n     c_1          0.0000
- 1.3  1   c-    c     n     h*           0.0000
- 1.0  1   c_1   c     n     c            0.1586
- 1.0  1   c_1   c     n     c_1         -9.2222
- 1.0  1   c_1   c     n     h*          -0.9915
- 1.0  1   h     c     n     c          -12.2367
- 1.0  1   h     c     n     c_1         -8.1335
- 1.0  1   h     c     n     h*          -6.6590
- 1.0  1   c     c     n+    c          -18.1594
- 1.0  1   c     c     n+    h+         -15.9511
- 1.3  1   c_0   c     n+    h+           0.0000
- 1.3  1   c_1   c     n+    h+           0.0000
- 1.0  1   h     c     n+    c          -14.0443
- 1.0  1   h     c     n+    h+          -9.0674
- 1.1  1   c     c     n=    cr         -28.6245
- 1.1  1   h     c     n=    cr          -8.0135
- 1.1  1   c     c     n=1   cr         -28.6245
- 1.1  1   h     c     n=1   cr          -8.0135
- 1.1  1   c     c     n=2   cr         -28.6245
- 1.1  1   h     c     n=2   cr          -8.0135
- 1.0  1   c     c     na    c          -24.3818
- 1.0  1   c     c     na    h*          -7.5499
- 1.0  1   h     c     na    c          -12.5567
- 1.0  1   h     c     na    h*         -10.4258
- 1.0  1   c     c     nr    c+         -28.6245
- 1.0  1   c     c     nr    h*          -8.8981
- 1.0  1   h     c     nr    c+          -8.0135
- 1.0  1   h     c     nr    h*          -9.6278
- 1.0  1   c     c     o     c          -19.0059
- 1.0  1   c     c     o     c_0        -15.7082
- 1.0  1   c     c     o     h*         -12.1038
- 1.0  1   c_0   c     o     c_0         -4.2319
- 1.0  1   h     c     o     c          -16.4438
- 1.0  1   h     c     o     c_0        -13.1500
- 1.0  1   h     c     o     h*         -10.5093
- 1.0  1   c     c     s     c          -32.8949
- 1.0  1   c     c     s     h          -28.1728
- 1.0  1   c     c     s     s          -24.3566
- 1.0  1   h     c     s     c          -26.4900
- 1.0  1   h     c     s     h          -18.6334
- 1.0  1   h     c     s     s          -19.9315
- 1.0  1   s     c     s     c          -16.2487
- 1.0  1   s     c     s     h           -7.5707
- 2.2  9   h     c     si    c          -17.5802
- 2.2  9   h     c     si    h          -12.9341
- 2.2  9   h     c     si    si         -13.3679
- 1.0  1   nr    c+    nr    c          -14.5350
- 1.0  1   nr    c+    nr    h*          -4.4896
- 1.0  1   c     c=    c=    c           -5.5205
- 1.0  1   c     c=    c=    h           -7.6912
- 1.0  1   h     c=    c=    h           -7.0058
- 1.0  1   c     c=    c=1   c           -5.5205
- 1.0  1   c     c=    c=1   h           -7.6912
- 1.0  1   h     c=    c=1   c           -7.6912
- 1.0  1   h     c=    c=1   h           -7.0058
- 1.0  1   c     c=    c=2   c           -5.5205
- 1.0  1   c     c=    c=2   h           -7.6912
- 1.0  1   h     c=    c=2   c           -7.6912
- 1.0  1   h     c=    c=2   h           -7.0058
- 1.0  1   c     c=1   c=1   h           -7.6912
- 1.0  1   c     c=1   c=2   h           -7.6912
- 1.0  1   h     c=1   c=2   c           -7.6912
- 1.0  1   c     c=2   c=2   h           -7.6912
- 1.0  1   c     c_0   o     c          -12.2070
- 1.0  1   c     c_0   o     h*         -10.5663
- 1.0  1   h     c_0   o     c           -9.5860
- 1.0  1   h     c_0   o     h*          -6.2388
- 1.0  1   o_1   c_0   o     c          -32.9368
- 1.0  1   o_1   c_0   o     h*         -16.1882
- 1.0  1   c     c_1   n     c           -6.5335
- 1.0  1   c     c_1   n     h*          -1.3234
- 1.0  1   h     c_1   n     c           -5.5930
- 1.0  1   h     c_1   n     c_1         -0.7515
- 1.0  1   h     c_1   n     h*          -5.3514
- 1.0  1   n     c_1   n     h*          -1.5159
- 1.0  1   o_1   c_1   n     c          -15.5547
- 1.0  1   o_1   c_1   n     c_1         -3.3556
- 1.0  1   o_1   c_1   n     h*          -7.3186
- 1.0  1   c     cp    cp    cp         -14.4097
- 1.0  1   c     cp    cp    h            4.4444
- 1.3  1   c     cp    cp    nh           0.0000
- 1.0  1   cp    cp    cp    cp           0.0000
- 1.0  1   cp    cp    cp    h           -4.8141
- 1.0  1   cp    cp    cp    nh           0.0000
- 1.0  1   cp    cp    cp    nn           0.0000
- 1.0  1   cp    cp    cp    np           0.0000
- 1.0  1   cp    cp    cp    o          -21.0247
- 1.0  1   cp    cp    cp    op           0.0000
- 2.2  9   cp    cp    cp    si           0.0000
- 1.0  1   cp    cp    cp    sp           0.0000
- 1.0  1   h     cp    cp    h            0.3598
- 1.0  1   h     cp    cp    nh          -1.3637
- 1.0  1   h     cp    cp    nn           0.0000
- 1.0  1   h     cp    cp    np          -7.3709
- 1.0  1   h     cp    cp    o            4.2296
- 1.0  1   h     cp    cp    op          -6.0317
- 2.2  9   h     cp    cp    si           0.0000
- 1.0  1   h     cp    cp    sp          -8.2210
- 1.0  1   nh    cp    cp    nh           0.0000
- 1.0  1   nh    cp    cp    np           0.0000
- 1.0  1   np    cp    cp    np           0.0000
- 1.0  1   np    cp    cp    op           0.0000
- 1.0  1   np    cp    cp    sp           0.0000
- 1.0  1   cp    cp    nh    cp           0.0000
- 1.0  1   cp    cp    nh    h*           0.1778
- 1.0  1   cp    cp    nh    np           0.0000
- 1.0  1   h     cp    nh    cp          -2.3617
- 1.0  1   h     cp    nh    h*          -1.9416
- 1.0  1   h     cp    nh    np           9.7176
- 1.0  1   nh    cp    nh    cp           0.0000
- 1.0  1   nh    cp    nh    h*          -0.3671
- 1.0  1   np    cp    nh    cp           0.0000
- 1.0  1   np    cp    nh    h*          -5.3541
- 1.0  1   cp    cp    nn    h*          -7.1755
- 1.0  1   np    cp    nn    h*          -8.0600
- 1.3  1   c     cp    np    cp           0.0000
- 1.0  1   cp    cp    np    cp           0.0000
- 1.0  1   cp    cp    np    nh           0.0000
- 1.0  1   cp    cp    np    np           0.0000
- 1.0  1   h     cp    np    cp          -8.7021
- 1.0  1   h     cp    np    nh          -8.1940
- 1.0  1   h     cp    np    np          -8.7693
- 1.0  1   nh    cp    np    cp           0.0000
- 1.0  1   nn    cp    np    cp           0.0000
- 1.0  1   np    cp    np    cp           0.0000
- 1.0  1   op    cp    np    cp           0.0000
- 1.0  1   op    cp    np    np           0.0000
- 1.0  1   sp    cp    np    cp           0.0000
- 1.0  1   sp    cp    np    np           0.0000
- 1.0  1   cp    cp    o     h*          -4.6072
- 1.0  1   cp    cp    op    cp           0.0000
- 1.0  1   h     cp    op    cp         -13.3085
- 1.0  1   np    cp    op    cp           0.0000
- 2.2  9   cp    cp    si    h            0.0000
- 1.0  1   cp    cp    sp    cp           0.0000
- 1.0  1   h     cp    sp    cp         -12.4136
- 1.0  1   np    cp    sp    cp           0.0000
- 1.1  1   nr    cr    n=    c          -14.5350
- 1.1  1   nr    cr    n=1   c          -14.5350
- 1.1  1   nr    cr    n=2   c          -14.5350
- 1.1  1   n=    cr    nr    h*          -4.4896
- 1.1  1   n=1   cr    nr    h*          -4.4896
- 1.1  1   n=2   cr    nr    h*          -4.4896
- 1.0  1   cp    nh    np    cp           0.0000
- 1.0  1   h*    nh    np    cp           5.3945
- 1.0  1   cp    np    np    cp           0.0000
- 3.0 10   az    oas   sz    oas         47.7261
- 3.0 10   az    oas   sz    osh          3.0141
- 3.0 10   az    oas   sz    oss         40.5387
- 3.0 10   az    ob    sz    osh         32.7202
- 3.0 10   az    ob    sz    oss        -12.9867
- 3.0 10   hb    ob    sz    osh        -29.1724
- 3.0 10   hb    ob    sz    oss          0.0000
- 3.0 10   hos   osh   sz    oas          0.0000
- 3.0 10   hos   osh   sz    ob          -8.3930
- 3.0 10   hos   osh   sz    osh          5.0402
- 3.0 10   hos   osh   sz    oss          0.0000
- 3.0 10   sz    oss   sz    oas        -13.1383
- 3.0 10   sz    oss   sz    ob          15.9000
- 3.0 10   sz    oss   sz    osh          4.3761
- 3.0 10   sz    oss   sz    oss          5.7889
- 1.0  1   c     s     s     c          -16.7205
- 1.0  1   c     s     s     h          -28.2282
- 1.0  1   h     s     s     h          -20.9653
- 2.2  9   c     si    si    h          -16.9141
- 2.2  9   h     si    si    h          -10.8232
- 2.2  9   h     si    si    si         -12.2861
-
-
-#torsion-torsion_1    cff91
-
-> E = F * cos(phi) * cos(phi') }
-
-!Ver Ref    I     J     K     L     M     K(Phi,Phi')
-!--- ---  ----- ----- ----- ----- -----   -----------
-
-#reference 1
-@Author Biosym Technologies inc
-@Date 25-December-91
-cff91 forcefield created
-December 1991
-
-#reference 2
-@Author Shenghua Shi
-@Date 17-August-91
-automatic parameter assignment included
-September 1992
-
-#reference 3
-@Author Shenghua Shi
-@Date 17-August-91
-for conjugated systems
-September 1992
-
-#reference 4
-@Author Huai Sun    
-@Date 20-August-91
-added atom types and parameters for polyurea, urethane, siloxane and carbonate
-
-#reference 5
-@Author Huai Sun    
-@Date 20-August-92
-polycarbonate parameters
-
-#reference 6
-@Author Huai Sun    
-@Date 26-July-93
-added atom types and parameters for aromatic esters - c_1, o_1, o_2, ho2.
-
-#reference 7
-@Author Huai Sun    
-@Date 26-September-93
-refined parameters for urethanes
-
-#reference 8
-@Author Huai Sun    
-@Date 26-October-93
-estimated parameters based on literature survey and ab initio calculations.
-
-#reference 9
-@Author Huai Sun    
-@Date 1-November-94
-added parameters for silanes.
-
-#reference 10
-@Author Joerg-R. Hill
-@Date 2-December-92
-parameters for zeolites
-
-#reference 11
-@Author Behnam Vessal
-@Date 9-June-95
-parameters for metals were added
-
-#reference 12
-@Author Huai Sun
-@Date 12-October-95
-added 2-pyridinol; added polyphosphazene
-
-#end
diff --git a/tools/msi2lmp/biosym_frc_files/pcff.rlb b/tools/msi2lmp/biosym_frc_files/pcff.rlb
deleted file mode 100644
index 1215910cc1..0000000000
--- a/tools/msi2lmp/biosym_frc_files/pcff.rlb
+++ /dev/null
@@ -1,2 +0,0 @@
-VERSION
-elib
diff --git a/tools/msi2lmp/biosym_frc_files/pcff_templates.dat b/tools/msi2lmp/biosym_frc_files/pcff_templates.dat
deleted file mode 100644
index d69f110cc3..0000000000
--- a/tools/msi2lmp/biosym_frc_files/pcff_templates.dat
+++ /dev/null
@@ -1,1927 +0,0 @@
-! mcff_templates
-!	Template file of potential type assignment templates for the mcff 
-!       forcefield (March-1995)
-!
-
-type: ?
-  ! anything	
-  template: (>*)
-end_type
-
-type: lp
-  !lone pair
-  template: (>L (-*))
-end_type
-
-type:c
-  ! generic SP3 carbon
-  template: (>C)
-  atom_test:1
-        hybridization:SP3
-  end_test
-end_type
-
-type: c3
-  ! sp3 carbon with 3 h's 1 heavy
-  template: (>C(-H)(-H)(-H)(-*))
-  atom_test:5
-    disallowed_elements:H
-  end_test
-end_type
-
-type:c2
-  ! sp3 carbon with 2 H's, 2 Heavy's
-  template:(>C(-H)(-H)(-*)(-*))
-  atom_test:4
-    disallowed_elements:H
-  end_test
-  atom_test:5
-    disallowed_elements:H
-  end_test
-end_type
-
-type:co
-  ! sp3 carbon in acetals
-  template:(>C(-O)(-O)(-*)(-*))
-end_type
-
-type:coh
-  ! sp3 carbon in acetals with hydrogen
-  template:(>C(-O)(-O)(-H)(-*))
-end_type
-
-type: c1
-  ! sp3 carbon with 1 H 3 heavies
-  template: (>C(-H)(-*)(-*)(-*))
-  atom_test:3
-    disallowed_elements:H
-  end_test
-  atom_test:4
-     disallowed_elements:H
-  end_test
-  atom_test:5
-     disallowed_elements:H
-  end_test
-end_type
-
-type: c3m
-  ! sp3 carbon in 3-membered ring
-  template: (>C)
-  atom_test:1
-    hybridization:SP3
-    ring:PLANAR(3)
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type: c4m
-  ! sp3 carbon in 4-membered ring
-  template: (>C)
-  atom_test:1
-    hybridization:SP3
-    ring:NON_PLANAR(4)
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type: c4m
-  ! sp3 carbon in 4-membered ring
-  template: (>C)
-  atom_test:1
-    hybridization:SP3
-    ring:PLANAR(4)
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type: c3h
-  ! sp3 carbon in 3-membered ring with hydrogens
-  template: (>C(-H))
-  atom_test:1
-    hybridization:SP3
-    ring:PLANAR(3)
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type: c4h
-  ! sp3 carbon in 4-membered ring with hydrogens
-  template: (>C(-H))
-  atom_test:1
-    hybridization:SP3
-    ring:NON_PLANAR(4)
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type: c4h
-  ! sp3 carbon in 4-membered ring
-  template: (>C(-H))
-  atom_test:1
-    hybridization:SP3
-    ring:PLANAR(4)
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type:c_a
-  !general amino acid alpha carbon (sp3)
-  template: (>C(-N(-*))(-C[~O])(~*)(~*))
-end_type
-
-type: cg
-  ! sp3 alpha carbon in glycine
-  template: (>C(-H)(-H)(-C[~O])(-N(-H)))
-end_type
-	
-type: c=2
-    ! non aromatic doubly bonded carbon
-    template: (>C(=*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=
-    ! non aromatic end doubly bonded carbon
-    template: (>C(=*)(-*)(-N(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: c=
-    ! non aromatic end doubly bonded carbon
-    template: (>C(=*)(-N(-*)(-*))(-N(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-end_type
-
-type: c=
-    ! non aromatic end doubly bonded carbon
-    template: (>C(=*)(-N(-*)(-*))(-C(-*)(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-end_type
-
-type: c=
-    ! non aromatic end doubly bonded carbon
-    template: (>C(=*)(-*)(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-    atom_test:4
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: c=
-    ! non aromatic end doubly bonded carbon
-    template: (>C(=*)(-*)(-C))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-    atom_test:4
-      hybridization:SP3
-    end_test
-end_type
-	
-type: c=
-    ! non aromatic end doubly bonded carbon
-    template: (>C(=*)(-C)(-C))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      hybridization:SP3
-    end_test
-    atom_test:4
-      hybridization:SP3
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic, next to end doubly bonded carbon
-    template: (>C(=C(-*)(-N(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>C(=C(-N(-*)(-*))(-N(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>C(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>C(=C(-*)(-*))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-    atom_test:4
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>C(=C(-C)(-*))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      hybridization:SP3
-    end_test
-    atom_test:4
-      disallowed_elements:N,C
-    end_test
-end_type
-	
-type: c=1
-    ! non aromatic, next to  end doubly bonded carbon
-    template:(>C(=C(-C)(-C))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      hybridization:SP3
-    end_test
-    atom_test:4
-      hybridization:SP3
-    end_test
-end_type
-
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C[=N(-N(-*)(-*))](-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C[=N(-C(-*)(-*)(-*))](-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C[=N(-*)](-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C(=N(-N(-*)(-*))(-N(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C(=N(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C(=N(-C(-*)(-*)(-*))(-N(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C(=N(-*)(-*))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-    atom_test:4
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C(=N(-*)(-N(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: c=1
-    ! non aromatic carbon doubly bonded to an end nitrogen
-    template: (>C(=N(-*)(-C(-*)(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type:cp
-  ! SP2 aromatic carbon with partial double bond
-  template:(>C)
-  atom_test:1
-    hybridization: SP2
-    aromaticity:AROMATIC
-  end_test
-end_type
-
-type:cp
-  ! This is used for aromatic carbons that fail the aromaticity test because
-  ! the current ring checker is to lame to figure on a ring with more than
-  ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
-  ! with the above 'cp' definition. This can be removed when the ring checker
-  ! is made more robust.
-  template: [>C(-*)(:*)(:*)]
-  atom_test:1
-    hybridization:SP2
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type: c5
-  ! Sp2 aromatic carbon in 5-membered ring
-  template:(>C)
-  atom_test:1
-    hybridization:SP2
-    aromaticity:AROMATIC
-    ring:PLANAR(5)
-  end_test
-end_type
-
-
-type:ci
-  ! sp2 aromatic carbon in charged imidazole ring (His+)
-  template: (>C(:N(-H)(:C))(:N(-H)(:C)))
-  atom_test:1
-     hybridization:SP2
-     aromaticity:AROMATIC
-     ring:PLANAR(5)
-  end_test
-  atom_test:2
-    hybridization:SP2
-    aromaticity:AROMATIC
-    ring:PLANAR(5)
-  end_test	
-  atom_test:4
-    hybridization: SP2
-      aromaticity:AROMATIC
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-     hybridization:SP2
-     aromaticity:AROMATIC
-     ring:PLANAR(5)
-   end_test
-   atom_test:6
-     hybridization: SP2
-     aromaticity:AROMATIC
-     ring:PLANAR(5)
-   end_test
-
-   atom_test:7
-     hybridization: SP2
-     aromaticity:AROMATIC
-     ring:PLANAR(5)
-   end_test
-end_type
-
-type: ci
-   ! Carbon in charged imidazole ring
-   template:(>C(=N(-C(=C(-N)))(-H)))
-   atom_test:1
-      ring:PLANAR(5)
-   end_test
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-      ring:PLANAR(5)
-   end_test
-end_type
-
-type: ci
-   ! Carbon in charged imidazole ring
-   template:(>C(-N(-C(=N(-H)(-C)))))
-   atom_test:1
-      ring:PLANAR(5)
-   end_test
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:6
-      ring:PLANAR(5)
-   end_test
-end_type
-
-type: ci
-   ! Carbon in charged imidazole ring
-   template:(>C(=C(-N(-C(=N(-C)(-H))))))
-   atom_test:1
-      ring:PLANAR(5)
-   end_test
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-      ring:PLANAR(5)
-   end_test
-   atom_test:6
-      ring:PLANAR(5)
-   end_test
-end_type
-
-
-
-
-type: cs
-  ! SP2 aromatic carbon in 5 membered ring next to S
-  template:(>C(~S))
-  atom_test:1
-    hybridization:SP2
-    aromaticity:AROMATIC
-    ring:PLANAR(5)
-  end_test
-  atom_test:2
-    hybridization:SP2
-    aromaticity:AROMATIC
-    ring:PLANAR(5)
-  end_test	
-end_type
-
-type: cr
-   ! c in neutral arginine 
-   template: (>C (=N(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
-end_type
-
-type: c+
-   ! c in guanidinium group
-   template: (>C (=N(-*)(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
-end_type
-
-type: c+
-   ! c in guanidinium group
-   template: (>C (:N(-*)(-*)) (:N(-H)(-H)) (:N(-H)(-H)) )
-end_type
-
-type: c-
-   ! c in charged carboxylate
-   template: [>C[:O][:O](-*)]
-end_type
-
-type: c-
-   ! c in charged carboxylate
-   ! How do we indicate that the second O has nothing bonded to it ?
-   ! what makes it not match COOH ?
-   template: [>C[=O][-O](-*)]
-end_type
-
-type: ct
-   ! sp carbon   involved in a triple bond
-   template: (>C(#*))
-end_type
-
-type: na
-    ! sp3 nitrogen in amines
-    template: (>N (-*)(-*)(-*))
-    atom_test:1
-      hybridization:SP3
-    end_test
-end_type
-
-
-type: n+
-  ! sp3 nitrogen in protonated amines
-  template: (>N(-H)(-*)(-*)(-*))
-  atom_test:1
-    hybridization:SP3
-  end_test
-end_type
-
-type: n4
-  ! sp3 nitrogen with 4 substituents
-  template: (>N(-*)(-*)(-*)(-*))
-  atom_test:1
-    hybridization:SP3
-  end_test
-  atom_test:2
-    disallowed_elements:H
-  end_test
-  atom_test:3
-    disallowed_elements:H
-  end_test
-  atom_test:4
-    disallowed_elements:H
-  end_test
-  atom_test:5
-    disallowed_elements:H
-  end_test
-end_type
-
-type: nb
-    ! sp2 nitrogen in aromatic amines
-    template: (>N(~C)(-*)(-*))
-    atom_test: 1
-      hybridization: SP2
-      Aromaticity:NON_AROMATIC
-    end_test
-    atom_test: 2
-      hybridization: SP2
-      Aromaticity: AROMATIC
-    end_test
-end_type
-
-type: nb
-    ! sp2 nitrogen in aromatic amines
-    template: (>N(~C(:*)(:*))(-*)(-*))
-    atom_test: 1
-      hybridization: SP2
-      Aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      hybridization: SP2
-      Aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: n
-    ! generic sp2 nitrogen (in amids))
-    template: (>N(-*))
-    atom_test: 1
-      hybridization: SP2
-      aromaticity: NON_AROMATIC
-    end_test
-end_type
-
-type: n3m
-    ! sp3 nitrogen in 3- membered ring
-    template: (>N(-*)(-*)(-*))
-    atom_test: 1
-      hybridization: SP3
-      aromaticity: NON_AROMATIC
-      ring:PLANAR(3)
-    end_test
-end_type
-
-type: n4m
-    ! sp3 nitrogen in 4- membered ring
-    template: (>N(-*)(-*)(-*))
-    atom_test: 1
-      hybridization: SP3
-      aromaticity: NON_AROMATIC
-      ring:PLANAR(4)
-    end_test
-end_type
-
-type: n4m
-    ! sp3 nitrogen in 4- membered ring
-    template: (>N(-*)(-*)(-*))
-    atom_test: 1
-      hybridization: SP3
-      aromaticity: NON_AROMATIC
-      ring:NON_PLANAR(4)
-    end_test
-end_type
-
-type: n3n
-    ! sp2 nitrogen in 3- membered ring
-    template: (>N(~*)(-*)(-*))
-    atom_test: 1
-      hybridization: SP2
-      aromaticity: NON_AROMATIC
-      ring:PLANAR(3)
-    end_test
-end_type
-
-type: n4n
-    ! sp2 nitrogen in 3- membered ring
-    template: (>N(~*)(-*)(-*))
-    atom_test: 1
-      hybridization: SP2
-      aromaticity: NON_AROMATIC
-      ring:PLANAR(4)
-    end_test
-end_type
-
-type: n4n
-    ! sp2 itrogen in 4- membered ring
-    template: (>N(~*)(-*)(-*))
-    atom_test: 1
-      hybridization: SP2
-      aromaticity: NON_AROMATIC
-      ring:NON_PLANAR(4)
-    end_test
-end_type
-
-type: np
-  ! sp2 nitrogen in 5- or 6- membered ring 
-  ! not bonded to hydrogen
-  template: [>N(~*)(~*)]
-  atom_test:1
-    hybridization:SP2
-    aromaticity:AROMATIC
-  end_test
-atom_test:2
-    disallowed_elements:P H
-  end_test
-atom_test:3
-    disallowed_elements:P H
-  end_test
-end_type
-
-type: np
-  ! sp2 nitrogen in 5- or 6- membered ring 
-  ! not bonded to hydrogen
-  template: [>N(:*)(:*)]
-  atom_test:1
-    hybridization: SP2
-    aromaticity:NON_AROMATIC
-  end_test
-atom_test:2
-    hybridization: SP2
-    aromaticity:NON_AROMATIC
-    disallowed_elements:P H
-  end_test
-atom_test:3
-    hybridization: SP2
-    aromaticity:NON_AROMATIC
-    disallowed_elements:P H
-  end_test
-end_type
-
-type: npc
-  ! sp2 nitrogen in 5- or 6- membered ring 
-  ! bonded to a heavy atom
-  template: [>N(~*)(~*)(~*)]
-  atom_test:1
-    hybridization:SP2
-    aromaticity:AROMATIC
-  end_test
-atom_test:2
-    disallowed_elements:H
-  end_test
-atom_test:3
-    disallowed_elements:H
-  end_test
-atom_test:4
-    disallowed_elements:H
-  end_test
-end_type
-
-type: npc
-  ! sp2 nitrogen in 5- or 6- membered ring 
-  ! bonded to a heavy atom
-  template: [>N(:*)(:*)(~*)]
-  atom_test:1
-    hybridization: SP2
-    aromaticity:NON_AROMATIC
-  end_test
-atom_test:2
-    hybridization: SP2
-    aromaticity:NON_AROMATIC
-    disallowed_elements:H
-  end_test
-atom_test:3
-    hybridization: SP2
-    aromaticity:NON_AROMATIC
-    disallowed_elements:H
-  end_test
-atom_test:4
-    disallowed_elements:H
-  end_test
-end_type
-
-type: nh
-  ! sp2 nitrogen in 5-or 6-  membered ring
-  ! with  hydrogen attached
-  template: (>N(-H))
-  atom_test: 1
-    hybridization: SP2
-    aromaticity: AROMATIC
-   end_test
-end_type
-
-type: nh+
-  ! protonated  nitrogen in 6- membered ring 
-  ! with  hydrogen attached
-  template: (>N(-H))
-  atom_test: 1
-    hybridization: SP2
-    aromaticity: AROMATIC
-      ring:PLANAR(6)
-   end_test
-end_type
-
-type: nho
-  ! sp2 nitrogen in 6-  membered ring
-  ! next to a carbonyl group and with a hydrogen
-  ! attached
-  template: (>N(~C[=O])(-H))
-  atom_test: 1
-    hybridization: SP2
-    aromaticity: AROMATIC
-      ring:PLANAR(6)
-   end_test
-end_type
-
-type: nho
-  ! sp2 nitrogen in 6-  membered ring
-  ! next to a carbonyl group and with a hydrogen
-  ! attached
-  template: (>N(~C[:O])(-H))
-  atom_test: 1
-    hybridization: SP2
-    aromaticity: AROMATIC
-      ring:PLANAR(6)
-   end_test
-end_type
-
-
-type: n2
-    !sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
-    template: (>N(-H)(-H)(-C(=N(-*))(-N(-H)(-H))))
-    atom_test: 1
-	aromaticity: NON_AROMATIC
-	hybridization:SP2
-    end_test
-end_type
-
-type: n=2
-  ! sp2 nitrogen in neutral arginine (double bond)
-  template: (>N(=*))
-  atom_test: 1
-    hybridization:SP2
-    aromaticity:NON_AROMATIC
-  end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: [>N(=*)(-N(-*)(-*))]
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: [>N(=*)(-C(-*)(-*)(-*))]
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: [>N(=*)(-*)]
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: (>N(=*)(-N(-*)(-*))(-N(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: (>N(=*)(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: (>N(=*)(-C(-*)(-*)(-*))(-N(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: (>N(=*)(-*)(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-    atom_test:4
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: (>N(=*)(-*)(-N(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: n=
-    ! non aromatic end double bonded nitrogen
-    template: (>N(=*)(-*)(-C(-*)(-*)(-*)))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:2
-      disallowed_elements:O,S
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: n=
-    ! phosphazene nitrogen
-    template: [>N(:P)(:P)]
-end_type
-
-type: n=1
-    ! non aromatic, next to end doubly bonded carbon
-    template: (>N(=C(-*)(-N(-*)(-*))))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: n=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>N(=C(-N(-*)(-*))(-N(-*)(-*))))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: n=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>N(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: n=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>N(=C(-*)(-*))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-    atom_test:4
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: n=1
-    ! non aromatic, next to end doubly bonded carbon
-    template:(>N(=C(-C)(-*))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      hybridization:SP3
-    end_test
-    atom_test:4
-      disallowed_elements:N,C
-    end_test
-end_type
-	
-type: n=1
-    ! non aromatic, next to  end doubly bonded carbon
-    template:(>N(=C(-C)(-C))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      hybridization:SP3
-    end_test
-    atom_test:4
-      hybridization:SP3
-    end_test
-end_type
-
-
-type: n=1
-    ! non aromatic nitrogen doubly bonded to an end nitrogen
-    template: (>N(=N(-N(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: n=1
-    ! non aromatic nitrogen doubly bonded to an end nitrogen
-    template: (>N(=N(-C(-*)(-*)(-*)))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-type: n=1
-    ! non aromatic nitrogen doubly bonded to an end nitrogen
-    template: (>N(=N(-*))(-*))
-    atom_test:1
-        aromaticity:NON_AROMATIC
-    end_test
-    atom_test:3
-      disallowed_elements:N,C
-    end_test
-end_type
-
-type: n1
-    !sp2 nitrogen in charged arginine
-    template: (>N(-*)(-*)(=C(-N(-H)(-H))(-N(-H)(-H))))
-    atom_test:1
-	hybridization:SP2
-        aromaticity:NON_AROMATIC
-    end_test
-end_type
-
-
-type: ni
-   ! Nitrogen in charged imidazole ring
-   template:(>N(-H)(:C)(:C(:N(-H))))
-   atom_test:1
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-      ring:PLANAR(5)
-   end_test
-end_type
-
-type: ni
-   ! Nitrogen in charged imidazole ring
-   template:[>N(=C(-N(-C(=C))))(-H)(-C)]
-   atom_test:1
-      ring:PLANAR(5)
-   end_test
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-      ring:PLANAR(5)
-   end_test
-   atom_test:7
-      ring:PLANAR(5)
-   end_test
-end_type
-
-
-type: ni
-   ! Nitrogen in charged imidazole ring
-   template:(>N(-C(=C(-N(=C)(-H))))(-C)(-*))
-   atom_test:1
-      ring:PLANAR(5)
-   end_test
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-      ring:PLANAR(5)
-   end_test
-   atom_test:7
-      ring:PLANAR(5)
-   end_test
-end_type
-
-type:nt
-  ! sp nitrogen involved in a triple bond
-   template:(>N(#*))
-end_type
-
-type:nz
-  ! sp nitrogen in N2
-   template:[>N[#N]]
-end_type
-
-type:o
-   ! generic SP3 oxygen  in alcohol, ether,or  acid group
-   template (>O)
-   atom_test:1
-   end_test
-end_type
-
-type oh
-   ! oxygen bonded to hydrogen
-   template: (>O(-H)(-*))
-end_type
-
-type:oc
-   !  SP3 oxygen  in ether or acetals
-   template (>O(-C)(-C))
-   atom_test:1
-    aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:oe
-   !  SP3 oxygen  in ester 
-   template (>O(-C(=O))(-C))
-   atom_test:1
-    aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:oe
-   !  SP3 oxygen  in ester 
-   template (>O(:C[:O])(-C))
-   atom_test:1
-    aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:o3e
-   !  SP3 oxygen  in three membered ring
-   template (>O(-C)(-C))
-   atom_test:1
-     ring:PLANAR(3)
-     aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:o4e
-   ! SP3 oxygen  in non-planar four  membered ring
-   template (>O(-C)(-C))
-   atom_test:1
-     ring:NON_PLANAR(4)
-     aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:o4e
-   ! SP3 oxygen  in planar four memberedd ring
-   template (>O(-C)(-C))
-   atom_test:1
-     ring:PLANAR(4)
-     aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type: o=
-   ! oxygen double bonded to O, N,C,S,P 
-   template: (>O(=*))
-   atom_test:2
-      allowed_elements: O,N,C,S,P
-   end_test
-end_type
-
-type: o-
-   ! partial double oxygen bonded to something then bonded to 
-   ! another  partial double oxygen
-   template: [>O(:*[:O])]
-   atom_test:2
-      allowed_elements: C,P
-   end_test
-end_type
-
-type: o-
-   ! double bonded oxygen in charged carboxylate COO-
-   ! or charged phosphate POO-
-   template: [>O(=*[-O])]
-   atom_test:2
-      allowed_elements: C,P
-   end_test
-end_type
-
-type: o-
-   ! single bonded oxygen in charged carboxylate COO-
-   ! or charged phosphate POO-
-   template: [>O[-*[=O]]]
-   atom_test:2
-      allowed_elements: C,P
-   end_test
-end_type
-
-type: op
-   ! SP2 aromatic in 5 membered ring
-   template:(>O)
-   atom_test:1
-    hybridization: SP2
-    aromaticity:AROMATIC
-    ring:PLANAR(5)
-  end_test
-end_type
-
-type: op
-   ! SP2 aromatic in 5 membered ring
-   template:(>O(:*)(:*))
-   atom_test:1
-    hybridization:SP2
-    aromaticity:NON_AROMATIC
-    ring:PLANAR(5)
-  end_test
-end_type
-
-type: o*
-    !oxygen in water
-    template (>O(-H)(-H))
-end_type
-
-type:h
-  ! generic hydrogen 
-  template: (>H (-*) )
-  atom_test:2
-    allowed_elements:C,Si,H
-  end_test
-end_type
-
-type:hc
-  ! hydrogen bonded to carbon
-  template: (>H (-C) )
-end_type
-
-type:hs
-  ! hydrogen bonded to sulfur
-  template: (>H (-S) )
-end_type
-
-type:hsi
-  ! hydrogen bonded to silicon
-  template: (>H (-Si) )
-end_type
-
-type:hp
-  ! hydrogen bonded to phosphorus
-  template: (>H (-P) )
-end_type
-
-type:h*
-  ! hydrogen bonded to fluorine, nitrogen, Oxygen
-  template: (>H(-*))
-  atom_test:2
-    allowed_elements:O,N,F
-  end_test
-end_type
-
-type:ho
-  ! hydrogen bonded to oxygen
-  template: (>H(-O))
-end_type
-
-type: hi
-   ! Hydrogen in charged imidazole ring
-   template:(>H(-N(:C)(:C(:N(-*)))))
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-      ring:PLANAR(5)
-   end_test
-end_type
-
-type: hi
-   ! Hydrogen in charged imidazole ring
-   template:(>H(-N(=C(-N(-H)(-C(=C))))(-C)))
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:6
-      ring:PLANAR(5)
-   end_test
-   atom_test:7
-      ring:PLANAR(5)
-   end_test
-   atom_test:8
-      ring:PLANAR(5)
-   end_test
-end_type
-
-type: hi
-   ! Hydrogen in charged imidazole ring
-   template:(>H(-N(-C(=C(-N(=C)(-H))))(-C)))
-   atom_test:2
-      ring:PLANAR(5)
-   end_test
-   atom_test:3
-      ring:PLANAR(5)
-   end_test
-   atom_test:4
-      ring:PLANAR(5)
-   end_test
-   atom_test:5
-      ring:PLANAR(5)
-   end_test
-   atom_test:6
-      ring:PLANAR(5)
-   end_test
-   atom_test:8
-      ring:PLANAR(5)
-   end_test
-end_type
-
-type:hw
-  ! hydrogen in water
-  template: (>H(-O(-H)))
-end_type
-
-
-type:hn
-  ! hydrogen bonded to nitrogen
-  template: (>H (-N) )
-end_type
-
-type:h+
-  ! charged hydrogen in cations
-  template: (>H (-N(-*)(-*)(-*)) )
-end_type
-
-type:dw
-  ! deuterium in heivy water
-  template: (>D(-O(-D)))
-end_type
-
-
-type:s
-    ! sp3 sulfur
-    template: (>S)
-end_type
-
-type:sc
-  ! sp3 sulfur in methionines (C-S-C) group
-  template: (>S(-C)(-C))
-end_type
-
-type:s3e
-   ! sulfur  in three membered ring
-   template (>S(-C)(-C))
-   atom_test:1
-     ring:PLANAR(3)
-     aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:s4e
-   ! sulfur  in four  membered ring
-   template (>S(-C)(-C))
-   atom_test:1
-     ring:PLANAR(4)
-     aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:s4e
-   ! sulfur  in three membered ring
-   template (>S(-C)(-C))
-   atom_test:1
-     ring:NON_PLANAR(4)
-     aromaticity:NON_AROMATIC
-   end_test
-end_type
-
-type:s1
-  ! sp3 sulfur involved in (S-S) group of disulfides
-  template: (>S(-S))
-end_type
-
-type:sh
-  ! sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
-  template: (>S(-H)(-*))
-  atom_test:3
-    disallowed_elements:S
-  end_test
-end_type
-   
-type: sp
-    ! sulfur in an aromatic ring (e.g. thiophene)
-    template: (>S)
-    atom_test:1
-      aromaticity: AROMATIC
-      hybridization:SP2
-      ring: PLANAR(5)
-    end_test
-end_type
-
-type: sp
-    ! sulfur in an aromatic ring (e.g. thiophene)
-    template: (>S(:*)(:*))
-    atom_test:1
-      hybridization:SP2
-      aromaticity:NON_AROMATIC
-      ring: PLANAR(5)
-    end_test
-end_type
-
-type: s'
-   ! S in thioketone group
-   template: (>S(=*))
-   atom_test:2
-      allowed_elements: C,P,N,O
-   end_test
-end_type
-
-type: sf
-   ! S in sulfonate group
-   template: (>S(=O)(=O)(-*)(-*))
-    atom_test:1
-      hybridization:SP3
-      aromaticity:NON_AROMATIC
-    end_test
-  atom_test:4
-    disallowed_elements:S
-  end_test
-  atom_test:5
-    disallowed_elements:S
-  end_test
-end_type
-
-type: s-
-   ! partial double sulfur bonded to something then bonded to 
-   ! another  partial double oxygen or sulfur
-   template: [>S(:*[:*])]
-   atom_test:2
-      allowed_elements: C,P
-   end_test
-   atom_test:3
-     allowed_elements: O,S
-   end_test
-end_type
-
-type: s-
-   ! double bonded sulfur in charged phosphate PSS- or PSO-
-   template: [>S(=*[-*])]
-   atom_test:2
-      allowed_elements: C,P
-   end_test
-   atom_test:3
-     allowed_elements: O,S
-   end_test
-end_type
-
-type: s-
-   ! single bonded sulfur in charged phosfur  PSS- or PSO-
-   template: [>S[-*[=*]]]
-   atom_test:2
-      allowed_elements: C,P
-   end_test
-   atom_test:3
-     allowed_elements: O,S
-   end_test
-end_type
-
-
-type: ca+
-  ! calcium ion
-  template: [>Ca]
-end_type
-
-type: f
-  !fluorine  atom
-  template: (>F (-*))
-end_type
-
-type: cl
-  !chlorine atom 
-  template: (>Cl (-*))
-end_type
-
-type: Cl
-  !chlorine ion
-  template: [>Cl]
-end_type
-
-type: br
-  !bromine atom 
-  template: (>Br (-*))
-end_type
-
-type: Br
-  !bromine ion
-  template: [>Br]
-end_type
-
-type: i
-  !iodine atom
-  template: (>I (-*))
-end_type
-
-type: p
-   ! General phosphorous atom
-   template: (>P)
-end_type
-
-type: p=
-   ! phopsphorous with double bond
-   template: [>P (=*) (-*) (-*) (-*)]
-   atom_test: 2
-     allowed_elements: O,S,N
-   end_test
-end_type
-
-type: p=
-   ! phopsphorous with double bond
-   template: [>P (:N) (:N) (-*) (-*)]
-end_type
-
-type: si
-  !silicon atom
-  template: (>Si)
-end_type
-
-!
-! THE FOLLOWING DEFINITIONS ARE TAKEN FROM PFF
-!
-
-type: o_1
-   ! carbonyl oxygen
-   template: (>O (=C(~*)(~*)) )
-end_type
-
-type: oo 
-   ! carbonyl oxygen of carbonates
-   template: (>O (=C(-O)(-O)) )
-end_type
-
-type: o_2 
-   ! ester oxygen 
-   template: (>O (-C (=O)) (-*))
-   atom_test: 4
-       allowed_elements: C, H
-   end_test
-end_type
-
-type: oz 
-   ! ester oxygen in carbonate
-   template: (>O (-C (=O)(-O)) (-*))
-   atom_test: 5
-       allowed_elements: C, H
-   end_test
-end_type
-
-type:c_0
-    ! aldehydes and ketones carbonyl carbon
-    template: (>C (=O) (-*) (-*))
-    atom_test:1
-        hybridization:sp2
-    end_test
-    atom_test:2
-      allowed_elements: O,S
-    end_test
-    atom_test:3
-        allowed_elements: C, H 
-    end_test
-    atom_test:4
-        allowed_elements: C, H
-    end_test
-end_type
-
-type:c_1
-    ! amide, acid and ester carbonyl carbon
-    template: (>C (=O) (~*) (~*))
-    atom_test:1
-        hybridization:sp2
-    end_test
-    atom_test:2
-      allowed_elements: O,S
-    end_test
-    atom_test:3
-        allowed_elements: C, H
-    end_test
-    atom_test:4
-        allowed_elements: O, N
-    end_test
-end_type
-
-type:c_2
-    ! carbamate, urea carbonyl carbon
-    template: (>C (=O) (~*) (~*))
-    atom_test:1
-        hybridization:sp2
-    end_test
-    atom_test:3
-        allowed_elements: N
-    end_test
-    atom_test:4
-        allowed_elements: O, N
-    end_test
-end_type
-
-type:cz 
-    ! carbonate carbonyl carbon
-    template: (>C (=O) (-O) (-O))
-    atom_test:1
-        hybridization:sp2
-    end_test
-end_type
-
-type: n_2
-   ! nitrogen in carbamate
-   template: (>N (~C(=O)) (-H) (~*))
-   atom_test: 1
-     aromaticity:NON_AROMATIC
-   end_test
-   atom_test: 5
-       allowed_elements: C, H
-   end_test
-end_type
-
-type:hn2
-  ! hydrogen bonded to nitrogen
-  template: (>H (-N (~C(=O)(-*)) (~*)))
-  atom_test: 2
-     aromaticity:NON_AROMATIC
-  end_test
-  atom_test: 5
-      allowed_elements: O, N, C, H
-  end_test
-  atom_test: 6
-      allowed_elements: C, H
-  end_test
-end_type
-
-type:ho2
-  ! hydroxyl hydrogen
-  template: (>H (-O (-C(=O)) ) )
-end_type
-
-type: osi
-   ! oxygen in siloxane
-   template: (>O (-Si) (-*) )
-   atom_test: 3
-       allowed_elements: Si, H 
-   end_test
-end_type
-
-type: sio
-   ! siloxane silicon
-   template: (>SI (-O) (-*) (-*) (-*) )
-   atom_test: 3
-       allowed_elements: O, C, H
-   end_test
-   atom_test: 4
-       allowed_elements: O, C, H
-   end_test
-   atom_test: 5
-       allowed_elements: O, C, H
-   end_test
-end_type
-
-type: he
-  ! Helium    
-  template: (>He)
-end_type
-
-type: ne
-  ! Neon atom
-  template: (>Ne)
-end_type
-
-type: ar
-  ! Argon atom
-  template: (>Ar)
-end_type
-
-type: kr
-  ! Krypton atom
-  template: (>Kr)
-end_type
-
-type: xe
-  ! Xenon atom
-  template: (>Xe)
-end_type
-
-type: sz
-  ! silicon atom in zeolites (SiO4 tetrahedron)
-  template: (>Si(-O)(-O)(-O)(-O))
-end_type
-
-type: az
-  ! aluminium atom in zeolites (AlO4 tetrahedron)
-  template: (>Al(-O)(-O)(-O)(-O))
-end_type
-
-type:ob
-  ! oxygen in a Al-(OH)-Si bridge
-  template: [>O(-Al)(-Si)(-H)]
-end_type
-
-type:oas
-  ! oxygen in an Al-O-Si bridge
-  template: [>O(-Al)(-Si)]
-end_type
-
-type:oss
-  ! oxygen in a Si-O-Si bridge
-  template: [>O(-Si(-O)(-O)(-O))(-Si(-O)(-O)(-O))]
-end_type
-
-type:osh
-  ! oxygen in silanol groups
-  template: [>O(-Si(-O)(-O)(-O))(-H)]
-end_type
-
-type:oah
-  ! oxygen in AlOH groups
-  template: [>O(-Al)(-H)]
-end_type
-
-type:hos
-  ! hydrogen in silanol groups
-  template: (>H [-O(-Si(-O)(-O)(-O))] )
-end_type
-
-type:hoa
-  ! hydrogen in AlOH groups
-  template: (>H [-O(-Al)] )
-end_type
-
-type:hb
-  ! hydrogen in bridging OH groups
-  template: (>H [-O(-Al)(-Si)] )
-end_type
-
-type: Al
-  ! Aluminium Metal
-  template: (>Al)
-end_type
-
-type: Na
-  ! Sodium Metal
-  template: (>Na)
-end_type
-
-type: Pt
-  ! Platinum Metal
-  template: (>Pt)
-end_type
-
-type: Pd
-  ! Palladium Metal
-  template: (>Pd)
-end_type
-
-type: Au
-  ! Gold Metal
-  template: (>Au)
-end_type
-
-type: Ag
-  ! Silver Metal
-  template: (>Ag)
-end_type
-
-type: Sn
-  ! Tin Metal
-  template: (>Sn)
-end_type
-
-type: K 
-  ! Potassium Metal
-  template: (>K)
-end_type
-
-type: Li
-  ! Lithium Metal
-  template: (>Li)
-end_type
-
-type: Mo
-  ! Molybdenum Metal
-  template: (>Mo)
-end_type
-
-type: Fe
-  ! Iron Metal
-  template: (>Fe)
-end_type
-
-type: W
-  ! Tungsten Metal
-  template: (>W)
-end_type
-
-type: Ni
-  ! Nickel Metal
-  template: (>Ni)
-end_type
-
-type: Cr
-  ! Chromium Metal
-  template: (>Cr)
-end_type
-
-type: Cu
-  ! Copper Metal
-  template: (>Cu)
-end_type
-
-type: Pb
-  ! Lead Metal
-  template: (>Pb)
-end_type
-
-
-precedence:
-(?
-  (h(hsi)(hc)) 
-  (hs)
-  (hp)
-  (h*(ho(hw)(ho2)(hos)(hoa)(hb))(hn(hn2)(h+(hi))(hi))) 
-  (cp(c5(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(cs(c_0)(c_1)(c_2)(cz)))(c_0)(c_1)(c_2)(cz)(c-))
-  (c=2(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(c-) (cr(c+))) (cr(c+)) (c+)
-  (c=2(c=1(c=(cr(c+))))(c=(cr(c+)))(cr(c+)))
-  (c_0)(c_1)(c_2)(cz)(c-)(ct)(ci)
-  (c(c1(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
-  (c(c2(c_a(cg(c3m(c3h))(c4m(c3m)(c4h(c3h)))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
-  (c(c3)(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))) 
-  (o(osi(oss)(osi(osh)))(oas)(oh(o_2(oz))(o*)(osi(ob))(osi(oss)(osh(osi)))(oas)(oah))(oc(oe(o_2(oz)))(o3e)(o4e))(oe(o_2(oz)))(o3e)(o4e)(op)(o=(o-)(o_1(oo)))(o-))(o3e)(o4e)(op)(o=(o-))(o-)(oh(o_2(oz))) 
-  (na(n+)(n4)(n3m)(n4m)) (n(n3n)(n4n)(nb(n_2)(n3n)(n4n))) (nb(n_2)(n3n)(n4n))
-  (np) (nh(ni)(nh+(nho))) (n2) (ni) (nt(nz)) (na(npc)) (npc) (n(npc))
-  (n(np(ni))(nh(ni)(nh+(nho)))(ni)(n2)(nb(n_2)(np(ni))(nh(ni)(nh+(nho)))(ni)))
-  (n=2(n=1(n=(n1)))(n=(n1))(n1))(n1)
-  (n(n_2)(n=2(n=1(n=(n1)))(n=(n1)))(n1))(n1)
-  (n=)
-  (s(sc(s'(sf))(sp)(s3e)(s4e)(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e)))(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e))(s'(sf))(sp))
-  (p(p=))
-  (si(sio(sz)))
-  (ca+)
-  (f)
-  (cl)(Cl)
-  (br)(Br)
-  (i)
-  (he)
-  (ne)
-  (ar)
-  (kr)
-  (xe)
-  (lp)
-  (dw)
-  (Al(az))
-  (Na)
-  (Pt)
-  (Pd)
-  (Au)
-  (Ag)
-  (Sn)
-  (K)
-  (Li)
-  (Mo)
-  (Fe)
-  (W)
-  (Ni)
-  (Cr)
-  (Cu)
-  (Pb)
-)
-end_precedence
-
diff --git a/tools/msi2lmp/src/CheckLists.c b/tools/msi2lmp/src/CheckLists.c
deleted file mode 100644
index c9fd39f9ac..0000000000
--- a/tools/msi2lmp/src/CheckLists.c
+++ /dev/null
@@ -1,41 +0,0 @@
-#include "Msi2LMP2.h"
-
-void CheckLists() {
-  int i,j,k,ic_type;
-
-  for (i=0; i < total_no_bonds; i++) {
-    if ((atoms[bonds[i].members[0]].type != bondtypes[bonds[i].type].types[0])
-	|| (atoms[bonds[i].members[1]].type != bondtypes[bonds[i].type].types[1])) {
-      fprintf(stderr,"Warning atom types in bond %d are inconsistent with bond type %d\n",i,bonds[i].type);
-    }
-  }
-
-  for (i=0; i < total_no_angles;i++) {
-    if (   (atoms[angles[i].members[0]].type != angletypes[angles[i].type].types[0])
-	|| (atoms[angles[i].members[1]].type != angletypes[angles[i].type].types[1])
-	|| (atoms[angles[i].members[2]].type != angletypes[angles[i].type].types[2]))
-      {
-	fprintf(stderr,"Warning atom types in angle %d are inconsistent with angle type %d\n", i,angles[i].type);
-      }
-  }
-
-  for (i=0; i < total_no_dihedrals; i++) {
-    if (   (atoms[dihedrals[i].members[0]].type != dihedraltypes[dihedrals[i].type].types[0])
-	|| (atoms[dihedrals[i].members[1]].type != dihedraltypes[dihedrals[i].type].types[1])
-	|| (atoms[dihedrals[i].members[2]].type != dihedraltypes[dihedrals[i].type].types[2])
-	|| (atoms[dihedrals[i].members[3]].type != dihedraltypes[dihedrals[i].type].types[3])) {
-      fprintf(stderr,"Warning atom types in dihedral %d are inconsistent with dihedral type %d\n",i,dihedrals[i].type);
-    }
-  }
-
-  for (i=0; i < total_no_oops; i++) {
-
-    if (   (atoms[oops[i].members[0]].type != ooptypes[oops[i].type].types[0])
-	|| (atoms[oops[i].members[1]].type != ooptypes[oops[i].type].types[1])
-	|| (atoms[oops[i].members[2]].type != ooptypes[oops[i].type].types[2])
-	|| (atoms[oops[i].members[3]].type != ooptypes[oops[i].type].types[3]))
-      {
-	fprintf(stderr,"Warning atom types in oop %d are inconsistent with oop type %d\n",i,oops[i].type);
-      }
-  }
-}
diff --git a/tools/msi2lmp/src/Forcefield.h b/tools/msi2lmp/src/Forcefield.h
deleted file mode 100644
index c67d75d4e4..0000000000
--- a/tools/msi2lmp/src/Forcefield.h
+++ /dev/null
@@ -1,47 +0,0 @@
-/******************************
-*
-*   This is the header file for the routine that reads the forcefield file
-*   into memory in order to speed up searching.
-*
-*   It defines the data structures used to store the force field in memory
-*/
-
-#include 
-#include 
-#include 
-#include 
-
-
-#ifdef	FF_MAIN
-#define _EX
-#else
-#define _EX	extern
-#endif
-
-#define MAX_NO_MEMS 5
-#define MAX_NO_PARAMS 8
-#define MAX_LINE 200
-
-struct FrcFieldData
-{
-  float 	ver;		/* Version number of forcefield entry */
-  int		ref;		/* Reference within forcefield */
-  char	        ff_types[MAX_NO_MEMS][5];
-  double        ff_param[MAX_NO_PARAMS];
-};
-
-struct FrcFieldItem
-{
-  char		keyword[25];
-  int		number_of_members;	/* number of members of item */
-  int		number_of_parameters;	/* number of parameters of item */
-  int 		entries;		/* number of entries in item list */
-  struct FrcFieldData *data;		/* contains all eqiuv and param data */
-};
-
-_EX	struct	FrcFieldItem ff_atomtypes, equivalence, \
-		ff_vdw,ff_bond, ff_ang, ff_tor, ff_oop, \
-		ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, \
-                ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
-
-#undef _EX
diff --git a/tools/msi2lmp/src/GetParameters.c b/tools/msi2lmp/src/GetParameters.c
deleted file mode 100644
index cd0f3bbbfe..0000000000
--- a/tools/msi2lmp/src/GetParameters.c
+++ /dev/null
@@ -1,1323 +0,0 @@
-#include "Msi2LMP2.h"
-#include "Forcefield.h"
-
-int find_improper_body_data(char [][5],struct FrcFieldItem,int *);
-void rearrange_improper(int,int);
-int find_trigonal_body_data(char [][5],struct FrcFieldItem);
-int find_angleangle_data(char [][5],struct FrcFieldItem,int[]);
-int find_match(int, char [][5],struct FrcFieldItem,int *);
-int match_types(int,int,char [][5],char [][5],int *);
-double get_r0(int,int);
-double get_t0(int,int,int);
-int quo_cp();
-void get_equivs(int,char [][5],char[][5]);
-int find_equiv_type(char[]);
-
-/**********************************************************************/
-/*                                                                    */
-/*  GetParameters is a long routine for searching the forcefield      */
-/*  parameters (read in by ReadFrcFile) for parameters corresponding  */
-/*  to the different internal coordinate types derived by MakeLists   */
-/*                                                                    */
-/**********************************************************************/
-
-/* #define PRINT_DATA */
-/* #define PRINT_USE_EQUIV */
-
-void GetParameters(int Forcefield)
-{
-  int i,j,k,backwards,cp_type,rearrange;
-  int kloc[3],multiplicity;
-  char potential_types[4][5];
-  char equiv_types[4][5];
-  double rab,rbc,rcd,tabc,tbcd,tabd,tcbd;
-
-  if (pflag > 1) fprintf(stderr," Try Atom Equivalences if needed\n");
-
-/**********************************************************************/
-/*                                                                    */
-/*   Find masses  of atom types                                       */
-/*                                                                    */
-/**********************************************************************/
-
-
-  for (i=0; i < no_atom_types; i++) {
-    backwards = -1;
-    strncpy(potential_types[0],atomtypes[i].potential,5);
-    k = find_match(1,potential_types,ff_atomtypes,&backwards);
-    if (k < 0) {
-      fprintf(stderr,"Unable to find mass for %s\n",atomtypes[i].potential);
-    }
-    else {
-	atomtypes[i].mass = ff_atomtypes.data[k].ff_param[0];
-    }
-  }
-
-
-/**********************************************************************/
-/*                                                                    */
-/*   Find VDW parameters for atom types                               */
-/*                                                                    */
-/**********************************************************************/
-
-  for (i=0; i < no_atom_types; i++) {
-    backwards = 0;
-    for (j=0; j < 2; j++) atomtypes[i].params[j] = 0.0;
-    strncpy(potential_types[0],atomtypes[i].potential,5);
-    k = find_match(1,potential_types,ff_vdw,&backwards);
-    if (k < 0) {
-      get_equivs(1,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-      fprintf(stderr,"Using equivalences for VDW %s -> %s\n",
-	     potential_types[0],equiv_types[0]);
-#endif
-      k = find_match(1,equiv_types,ff_vdw,&backwards);
-    }
-    if (k < 0) {
-      fprintf(stderr," Unable to find vdw data for %s\n",atomtypes[i].potential);
-    }
-    else {
-      if (Forcefield == 1) {
-	if((ff_vdw.data[k].ff_param[0] != 0.0 ) && 
-	   (ff_vdw.data[k].ff_param[1] != 0.0)) {
-	  atomtypes[i].params[0] = 
-	    (ff_vdw.data[k].ff_param[1]*
-	     ff_vdw.data[k].ff_param[1])/(4.0*ff_vdw.data[k].ff_param[0]);
-	  atomtypes[i].params[1] = pow((ff_vdw.data[k].ff_param[0]/
-					ff_vdw.data[k].ff_param[1]),
-				       (1.0/6.0));
-	}
-      }
-      else {
-	atomtypes[i].params[0] = ff_vdw.data[k].ff_param[1];
-	atomtypes[i].params[1] = ff_vdw.data[k].ff_param[0];
-      }
-    }
-  }
-
-#ifdef PRINT_DATA
-  fprintf(stderr,"\n Atom Types, Masses and VDW Parameters\n");
-  for (i=0; i < no_atom_types; i++) {
-    fprintf(stderr," %3s %8.4f %8.4f %8.4f\n",atomtypes[i].potential,
-	   atomtypes[i].mass, atomtypes[i].params[0],
-	   atomtypes[i].params[1]);
-  }
-#endif
-
-/**********************************************************************/
-/*                                                                    */
-/*   Find parameters for bond types                                   */
-/*                                                                    */
-/**********************************************************************/
-
-
-  for (i=0; i < no_bond_types; i++) {
-    backwards = 0;
-    for (j=0; j < 4; j++) bondtypes[i].params[j] = 0.0;
-    for (j=0; j < 2; j++) 
-      strncpy(potential_types[j],
-	      atomtypes[bondtypes[i].types[j]].potential,5);
-    k = find_match(2,potential_types,ff_bond,&backwards);
-    if (k < 0) {
-      get_equivs(2,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-      fprintf(stderr,"Using equivalences for bond %s %s -> %s %s\n",
-	     potential_types[0],potential_types[1],
-	     equiv_types[0],equiv_types[1]);
-#endif
-      k = find_match(2,equiv_types,ff_bond,&backwards);
-    }
-    if (k < 0) {
-      fprintf(stderr," Unable to find bond data for %s %s\n",
-	     potential_types[0],potential_types[1]);
-    }
-    else {
-      if (Forcefield == 1) {
-	bondtypes[i].params[0] = ff_bond.data[k].ff_param[1];
-	bondtypes[i].params[1] = ff_bond.data[k].ff_param[0];
-      }
-      else {
-	for (j=0; j < 4; j++)
-	  bondtypes[i].params[j] = ff_bond.data[k].ff_param[j];
-      }
-    }
-  }
-
-#ifdef PRINT_DATA
-  printf ("\n Bond Types and  Parameters\n");
-  for (i=0; i < no_bond_types; i++) {
-    for (j=0; j < 2; j++) fprintf(stderr,"%-3s",
-				 atomtypes[bondtypes[i].types[j]].potential);
-    for (j=0; j < 4; j++) fprintf(stderr," %8.4f",bondtypes[i].params[j]);
-    fprintf(stderr,"\n");
-  }
-#endif
-
-
-/**********************************************************************/
-/*                                                                    */
-/*   Find parameters for angle types including bondbond,              */
-/*   and bondangle parameters if Class II                             */
-/*                                                                    */
-/*   Each of the cross terms are searched separately even though      */
-/*   they share a given angle type. This allows parameters to be      */
-/*   in different order in the forcefield for each cross term or      */
-/*   maybe not even there.                                            */
-/*                                                                    */
-/**********************************************************************/
-  for (i=0; i < no_angle_types; i++) {
-    backwards = 0;
-    for (j=0; j < 4; j++) angletypes[i].params[j] = 0.0;
-    for (j=0; j < 3; j++)
-      strncpy(potential_types[j],atomtypes[angletypes[i].types[j]].potential,5);
-    k = find_match(3,potential_types,ff_ang,&backwards);
-    if (k < 0) {
-      get_equivs(3,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-      fprintf(stderr,"Using equivalences for angle %s %s %s -> %s %s %s\n",
-	     potential_types[0],potential_types[1],
-	     potential_types[2],
-	     equiv_types[0],equiv_types[1],
-	     equiv_types[2]);
-#endif
-      k = find_match(3,equiv_types,ff_ang,&backwards);
-    }
-    if (k < 0) {
-      fprintf(stderr," Unable to find angle data for %s %s %s\n",
-	     potential_types[0],potential_types[1],
-	     potential_types[2]);
-    }
-    else {
-      if (Forcefield == 1) {
-	angletypes[i].params[0] = ff_ang.data[k].ff_param[1];
-	angletypes[i].params[1] = ff_ang.data[k].ff_param[0];
-      }
-      else {
-	for (j=0; j < 4; j++)
-	  angletypes[i].params[j] = ff_ang.data[k].ff_param[j];
-      }
-    }
-    if (Forcefield > 1) {
-      get_equivs(3,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-      fprintf(stderr,"Using equivalences for 3 body cross terms %s %s %s -> %s %s %s\n",
-	     potential_types[0],potential_types[1],
-	     potential_types[2],
-	     equiv_types[0],equiv_types[1],
-	     equiv_types[2]);
-#endif
-      for (j=0; j < 3; j++)
-	angletypes[i].bondbond_cross_term[j] = 0.0;
-      for (j=0; j < 4; j++) angletypes[i].bondangle_cross_term[j] = 0.0;
-      rab = get_r0(angletypes[i].types[0],angletypes[i].types[1]);
-      rbc = get_r0(angletypes[i].types[1],angletypes[i].types[2]);
-
-      angletypes[i].bondbond_cross_term[1] = rab;
-      angletypes[i].bondbond_cross_term[2] = rbc;
-      angletypes[i].bondangle_cross_term[2] = rab;
-      angletypes[i].bondangle_cross_term[3] = rbc;
-
-      k = find_match(3,potential_types,ff_bonbon,&backwards);
-      if (k < 0) {
-	k = find_match(3,equiv_types,ff_bonbon,&backwards);
-      }
-      if (k < 0) {
-	fprintf(stderr,"  Unable to find bondbond data for %s %s %s\n",
-	       potential_types[0],
-	       potential_types[1],potential_types[2]);
-      }
-      else {
-	angletypes[i].bondbond_cross_term[0] = ff_bonbon.data[k].ff_param[0];
-      }
-      k = find_match(3,potential_types,ff_bonang,&backwards);
-      if (k < 0) {
-	k = find_match(3,equiv_types,ff_bonang,&backwards);
-      }
-      if (k < 0) {
-	fprintf(stderr,"  Unable to find bondangle data for %s %s %s\n",
-	       potential_types[0],
-	       potential_types[1],potential_types[2]);
-      }
-      else {
-	if (backwards) {
-	  angletypes[i].bondangle_cross_term[0] = 
-	    ff_bonang.data[k].ff_param[1];
-	  angletypes[i].bondangle_cross_term[1] =
-	    ff_bonang.data[k].ff_param[0];
-	}
-	else {
-	  angletypes[i].bondangle_cross_term[0] = 
-	    ff_bonang.data[k].ff_param[0];
-	  angletypes[i].bondangle_cross_term[1] = 
-	    ff_bonang.data[k].ff_param[1];
-	}
-      }
-    }
-  }
-
-#ifdef PRINT_DATA
-  printf ("\n Angle Types and Parameters\n");
-  for (i=0; i < no_angle_types; i++) {
-    for (j=0; j < 3; j++) 
-      fprintf(stderr," %-3s", atomtypes[angletypes[i].types[j]].potential);
-    for (j=0; j < 4; j++) fprintf(stderr," %8.4f",angletypes[i].params[j]);
-    fprintf(stderr,"\n");
-  }
-
-  if (forcefield > 1) {
-    printf ("\n BondBond Types and  Parameters\n");
-    for (i=0; i < no_angle_types; i++) {
-      for (j=0; j < 3; j++) 
-	fprintf(stderr,"%-3s",atomtypes[angletypes[i].types[j]].potential);
-      for (j=0; j < 3; j++) 
-	fprintf(stderr," %8.4f",angletypes[i].bondbond_cross_term[j]);
-      fprintf(stderr,"\n");
-    }
-    printf ("\n BondAngle Types and  Parameters\n");
-    for (i=0; i < no_angle_types; i++) {
-      for (j=0; j < 3; j++) 
-	fprintf(stderr,"%-3s",atomtypes[angletypes[i].types[j]].potential);
-      for (j=0; j < 4; j++) 
-	fprintf(stderr," %8.4f",angletypes[i].bondangle_cross_term[j]);
-      fprintf(stderr,"\n");
-    }
-  }
-#endif
-
-/**********************************************************************/
-/*                                                                    */
-/*   Find parameters for dihedral types including endbonddihedral,    */
-/*   midbonddihedral, angledihedral, angleangledihedral and           */
-/*   bondbond13 parameters if Class II                                */
-/*                                                                    */
-/*   Each of the cross terms are searched separately even though      */
-/*   they share a given dihedral type. This allows parameters to be   */
-/*   in different order in the forcefield for each cross term or      */
-/*   maybe not even there.                                            */
-/*                                                                    */
-/**********************************************************************/
-
-  for (i=0; i < no_dihedral_types; i++) {
-    for (j=0; j < 6; j++)
-      dihedraltypes[i].params[j] = 0.0;
-    for (j=0; j < 4; j++)
-      strncpy(potential_types[j],
-	      atomtypes[dihedraltypes[i].types[j]].potential,5);
-    backwards = 0;
-    k = find_match(4,potential_types,ff_tor,&backwards);
-
-    if (k < 0) {
-      get_equivs(4,potential_types,equiv_types);
-
-#ifdef PRINT_USE_EQUIV
-      fprintf(stderr,"Using equivalences for dihedral %s %s %s %s -> %s %s %s %s\n",
-	     potential_types[0],potential_types[1],
-	     potential_types[2],potential_types[3],
-	     equiv_types[0],equiv_types[1],
-	     equiv_types[2],equiv_types[3]);
-#endif
-      k = find_match(4,equiv_types,ff_tor,&backwards);
-    }
-    if (k < 0) {
-      fprintf(stderr," Unable to find torsion data for %s %s %s %s\n",
-	     potential_types[0],
-	     potential_types[1],
-	     potential_types[2],
-	     potential_types[3]);
-    }
-    else {
-      if (Forcefield == 1) {
-	multiplicity = 1;
-	if (ff_tor.data[k].ff_types[0][0] == '*') 
-	  multiplicity =
-	    atomtypes[dihedraltypes[i].types[1]].no_connect-1;
-	if (ff_tor.data[k].ff_types[3][0] == '*')
-	  multiplicity *=
-	    atomtypes[dihedraltypes[i].types[2]].no_connect-1;
-
-	dihedraltypes[i].params[0] = ff_tor.data[k].ff_param[0]/(double) multiplicity;
-	if (ff_tor.data[k].ff_param[2] == 0.0)
-	  dihedraltypes[i].params[1] = 1.0;
-	else if (ff_tor.data[k].ff_param[2] == 180.0)
-	  dihedraltypes[i].params[1] = -1.0;
-	else {
-	  fprintf(stderr,"Non planar phi0 for %s %s %s %s\n",
-		 potential_types[0],potential_types[1],
-		 potential_types[2],potential_types[3]);
-	  dihedraltypes[i].params[1] = 0.0;
-	}
-	dihedraltypes[i].params[2] = ff_tor.data[k].ff_param[1];
-      }
-      else {
-	for (j=0; j < 6; j++)
-	  dihedraltypes[i].params[j] = ff_tor.data[k].ff_param[j];
-      }
-    }
-
-    if (Forcefield > 1) {
-      get_equivs(4,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-      fprintf(stderr,"Using equivalences for linear 4 body cross terms  %s %s %s %s -> %s %s %s %s\n",
-	     potential_types[0],potential_types[1],
-	     potential_types[2],potential_types[3],
-	     equiv_types[0],equiv_types[1],
-	     equiv_types[2],equiv_types[3]);
-#endif
-
-      for (j=0; j < 8; j++)
-	dihedraltypes[i].endbonddihedral_cross_term[j] = 0.0;     
-      for (j=0; j < 4; j++) 
-	dihedraltypes[i].midbonddihedral_cross_term[j] = 0.0;
-      for (j=0; j < 8; j++) 
-	dihedraltypes[i].angledihedral_cross_term[j] = 0.0;
-      for (j=0; j < 3; j++) 
-	dihedraltypes[i].angleangledihedral_cross_term[j] = 0.0;
-      for (j=0; j < 3; j++) 
-	dihedraltypes[i].bond13_cross_term[j] = 0.0;
-
-      rab = get_r0(dihedraltypes[i].types[0],dihedraltypes[i].types[1]);
-      rbc = get_r0(dihedraltypes[i].types[1],dihedraltypes[i].types[2]);
-      rcd = get_r0(dihedraltypes[i].types[2],dihedraltypes[i].types[3]);
-      tabc = get_t0(dihedraltypes[i].types[0],
-		    dihedraltypes[i].types[1],
-		    dihedraltypes[i].types[2]);
-
-      tbcd = get_t0(dihedraltypes[i].types[1],
-		    dihedraltypes[i].types[2],
-		    dihedraltypes[i].types[3]);
-
-      dihedraltypes[i].endbonddihedral_cross_term[6] = rab;
-      dihedraltypes[i].endbonddihedral_cross_term[7] = rcd;
-      dihedraltypes[i].midbonddihedral_cross_term[3] = rbc;
-      dihedraltypes[i].angledihedral_cross_term[6] = tabc;
-      dihedraltypes[i].angledihedral_cross_term[7] = tbcd;
-      dihedraltypes[i].angleangledihedral_cross_term[1] = tabc;
-      dihedraltypes[i].angleangledihedral_cross_term[2] = tbcd;
-      dihedraltypes[i].bond13_cross_term[1] = rab;
-      dihedraltypes[i].bond13_cross_term[2] = rcd;
-
-      backwards = 0;
-      k = find_match(4,potential_types,ff_endbontor,&backwards);
-      if (k < 0) {
-	k = find_match(4,equiv_types,ff_endbontor,&backwards);
-      }
-      if (k < 0) {
-	fprintf(stderr,"  Unable to find endbonddihedral data for %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3]);
-      }
-      else {
-	if (backwards) {
-	  dihedraltypes[i].endbonddihedral_cross_term[0] =
-	    ff_endbontor.data[k].ff_param[3];
-	  dihedraltypes[i].endbonddihedral_cross_term[1] =
-	    ff_endbontor.data[k].ff_param[4];
-	  dihedraltypes[i].endbonddihedral_cross_term[2] =
-	    ff_endbontor.data[k].ff_param[5];
-	  dihedraltypes[i].endbonddihedral_cross_term[3] =
-	    ff_endbontor.data[k].ff_param[0];
-	  dihedraltypes[i].endbonddihedral_cross_term[4] =
-	    ff_endbontor.data[k].ff_param[1];
-	  dihedraltypes[i].endbonddihedral_cross_term[5] =
-	    ff_endbontor.data[k].ff_param[2];
-	}
-	else {
-	  dihedraltypes[i].endbonddihedral_cross_term[0] =
-	    ff_endbontor.data[k].ff_param[0];
-	  dihedraltypes[i].endbonddihedral_cross_term[1] =
-	    ff_endbontor.data[k].ff_param[1];
-	  dihedraltypes[i].endbonddihedral_cross_term[2] =
-	    ff_endbontor.data[k].ff_param[2];
-	  dihedraltypes[i].endbonddihedral_cross_term[3] =
-	    ff_endbontor.data[k].ff_param[3];
-	  dihedraltypes[i].endbonddihedral_cross_term[4] =
-	    ff_endbontor.data[k].ff_param[4];
-	  dihedraltypes[i].endbonddihedral_cross_term[5] =
-	    ff_endbontor.data[k].ff_param[5];
-	}
-      }
-      backwards = 0;
-      k = find_match(4,potential_types,ff_midbontor,&backwards);
-      if (k < 0) {
-	k = find_match(4,equiv_types,ff_midbontor,&backwards);
-      }
-      if (k < 0) {
-	fprintf(stderr,"  Unable to find midbonddihedral data for %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3]);
-      }
-      else {
-	dihedraltypes[i].midbonddihedral_cross_term[0] =
-	  ff_midbontor.data[k].ff_param[0];
-	dihedraltypes[i].midbonddihedral_cross_term[1] =
-	  ff_midbontor.data[k].ff_param[1];
-	dihedraltypes[i].midbonddihedral_cross_term[2] = 
-	  ff_midbontor.data[k].ff_param[2];
-      }
-
-      backwards = 0;
-      k = find_match(4,potential_types,ff_angtor,&backwards);
-      if (k < 0) {
-	k = find_match(4,equiv_types,ff_angtor,&backwards);
-      }
-      if (k < 0) {
-	fprintf(stderr,"  Unable to find angledihedral data for %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3]);
-      }
-      else {
-	if (backwards) {
-	  dihedraltypes[i].angledihedral_cross_term[0] =
-	    ff_angtor.data[k].ff_param[3];
-	  dihedraltypes[i].angledihedral_cross_term[1] =
-	    ff_angtor.data[k].ff_param[4];
-	  dihedraltypes[i].angledihedral_cross_term[2] =
-	    ff_angtor.data[k].ff_param[5];
-	  dihedraltypes[i].angledihedral_cross_term[3] =
-	    ff_angtor.data[k].ff_param[0];
-	  dihedraltypes[i].angledihedral_cross_term[4] =
-	    ff_angtor.data[k].ff_param[1];
-	  dihedraltypes[i].angledihedral_cross_term[5] =
-	    ff_angtor.data[k].ff_param[2];
-	}
-	else {
-	  dihedraltypes[i].angledihedral_cross_term[0] =
-	    ff_angtor.data[k].ff_param[0];
-	  dihedraltypes[i].angledihedral_cross_term[1] =
-	    ff_angtor.data[k].ff_param[1];
-	  dihedraltypes[i].angledihedral_cross_term[2] =
-	    ff_angtor.data[k].ff_param[2];
-	  dihedraltypes[i].angledihedral_cross_term[3] =
-	    ff_angtor.data[k].ff_param[3];
-	  dihedraltypes[i].angledihedral_cross_term[4] =
-	    ff_angtor.data[k].ff_param[4];
-	  dihedraltypes[i].angledihedral_cross_term[5] =
-	    ff_angtor.data[k].ff_param[5];
-	}
-      }
-      backwards = 0;
-      k = find_match(4,potential_types,ff_angangtor,&backwards);
-      if (k < 0) {
-	k = find_match(4,equiv_types,ff_angangtor,&backwards);
-      }
-      if (k < 0) {
-	fprintf(stderr,"  Unable to find angleangledihedral data for %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3]);
-      }
-      else {
-	dihedraltypes[i].angleangledihedral_cross_term[0] =
-	  ff_angangtor.data[k].ff_param[0];
-      }
-      cp_type = quo_cp();
-      if ((cp_type >= 0) &&
-	  ((dihedraltypes[i].types[0] == cp_type) ||
-	   (dihedraltypes[i].types[1] == cp_type) ||
-	   (dihedraltypes[i].types[2] == cp_type) ||
-	   (dihedraltypes[i].types[3] == cp_type)   )) {
-	backwards = 0;
-	k = find_match(4,potential_types,ff_bonbon13,&backwards);
-	if (k < 0) {
-	  k = find_match(4,equiv_types,ff_bonbon13,&backwards);
-	}
-	if (k < 0) {
-	  fprintf(stderr,"  Unable to find bond13 data for %s %s %s %s\n",
-		 potential_types[0],potential_types[1],
-		 potential_types[2],potential_types[3]);
-	}
-	else {
-	  dihedraltypes[i].bond13_cross_term[0] =
-	    ff_bonbon13.data[k].ff_param[0];
-	}
-      }
-    }
-  }
-
-#ifdef PRINT_DATA
-  printf ("\n Dihedral Types and  Parameters\n");
-  for (i=0; i < no_dihedral_types; i++) {
-    for (j=0; j < 4; j++) 
-      fprintf(stderr,"%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
-    for (j=0; j < 6; j++) 
-      fprintf(stderr," %8.4f",dihedraltypes[i].params[j]);
-    fprintf(stderr,"\n");
-  }
-
-  if (forcefield > 1) {
-
-    printf ("\n EndBondDihedral Types and Parameters\n");
-    for (i=0; i < no_dihedral_types; i++) {
-      for (j=0; j < 4; j++) 
-	fprintf(stderr,"%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
-      for (j=0; j < 8; j++) 
-	fprintf(stderr," %8.4f",dihedraltypes[i].endbonddihedral_cross_term[j]);
-      fprintf(stderr,"\n");
-    }
-
-    printf ("\n MidBondDihedral Types and Parameters\n");
-    for (i=0; i < no_dihedral_types; i++) {
-      for (j=0; j < 4; j++) 
-	fprintf(stderr," %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
-      for (j=0; j < 4; j++) 
-	fprintf(stderr," %8.4f",dihedraltypes[i].midbonddihedral_cross_term[j]);
-      fprintf(stderr,"\n");
-    }
-
-    printf ("\n AngleDihedral Types and Parameters\n");
-    for (i=0; i < no_dihedral_types; i++) {
-      for (j=0; j < 4; j++) 
-	fprintf(stderr,"%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
-      for (j=0; j < 8; j++) 
-	fprintf(stderr," %8.4f",dihedraltypes[i].angledihedral_cross_term[j]);
-      fprintf(stderr,"\n");
-    }
-
-    printf ("\n AngleAngleDihedral Types and Parameters\n");
-    for (i=0; i < no_dihedral_types; i++) {
-      for (j=0; j < 4; j++) 
-	fprintf(stderr," %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
-      for (j=0; j < 3; j++) 
-	fprintf(stderr,"%8.4f",dihedraltypes[i].angleangledihedral_cross_term[j]);
-      fprintf(stderr,"\n");
-    }
-
-    printf ("\n Bond13 Types and  Parameters\n");
-
-    for (i=0; i < no_dihedral_types; i++) {
-      for (j=0; j < 4; j++)
-	fprintf(stderr," %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
-      for (j=0; j < 3; j++) 
-	fprintf(stderr," %8.4f",dihedraltypes[i].bond13_cross_term[j]);
-      fprintf(stderr,"\n");
-    }
-  }
-#endif
-
-
-/**********************************************************************/
-/*                                                                    */
-/*   Find parameters for oop types                                    */
-/*                                                                    */
-/*   This is the most complicated of all the types because the        */
-/*   the class I oop is actually an improper torsion and does         */
-/*   not have the permutation symmetry of a well defined oop          */
-/*   The net result is that if one does not find the current          */
-/*   atom type ordering in the Forcefield file then one must try each */
-/*   of the next permutations (6 in total) and when a match is found  */
-/*   the program must go back and rearrange the oop type AND the atom */
-/*   ordering in the oop lists for those with the current type        */
-/*                                                                    */
-/*   The Class II oop types are easier but also tedious since the     */
-/*   program has to try all permutations of the a c and d atom        */
-/*   types to find a match. A special routine is used to do this.     */
-/*                                                                    */
-/*   Fortunately, there are typically few oop types                   */
-/*                                                                    */
-/**********************************************************************/
-
-  if (forcefield == 1) {
-    for (i=0; i < no_oop_types; i++) {
-      for (j=0; j < 3; j++) ooptypes[i].params[j] = 0.0;
-      for (j=0; j < 4; j++)
-	strncpy(potential_types[j],
-		atomtypes[ooptypes[i].types[j]].potential,5);
-
-      k = find_improper_body_data(potential_types,ff_oop,&rearrange);
-      if (k < 0) {
-	get_equivs(5,potential_types,equiv_types);
-
-#ifdef PRINT_USE_EQUIV
-	fprintf(stderr,"Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3],
-	       equiv_types[0],equiv_types[1],
-	       equiv_types[2],equiv_types[3]);
-#endif
-	k = find_improper_body_data(equiv_types,ff_oop,&rearrange);
-      }
-      if (k < 0) {
-	fprintf(stderr," Unable to find oop data for %s %s %s %s\n",
-	       potential_types[0],
-	       potential_types[1],potential_types[2],potential_types[3]);
-      }
-      else {
-	ooptypes[i].params[0] = ff_oop.data[k].ff_param[0];
-	if (ff_oop.data[k].ff_param[2] == 0.0)
-	  ooptypes[i].params[1] = 1.0;
-	else if (ff_oop.data[k].ff_param[2] == 180.0)
-	  ooptypes[i].params[1] = -1.0;
-	else {
-	  fprintf(stderr,"Non planar phi0 for %s %s %s %s\n",
-		 potential_types[0],potential_types[1],
-		 potential_types[2],potential_types[3]);
-	  ooptypes[i].params[1] = 0.0;
-	}
-	ooptypes[i].params[2] = ff_oop.data[k].ff_param[1];
-	if (rearrange > 0) rearrange_improper(i,rearrange);
-      }
-    }
-  }
-  else {
-    for (i=0; i < no_oop_types; i++) {
-      for (j=0; j < 3; j++)
-	ooptypes[i].params[j] = 0.0;
-      for (j=0; j < 4; j++)
-	strncpy(potential_types[j],
-		atomtypes[ooptypes[i].types[j]].potential,5);
-      k = find_trigonal_body_data(potential_types,ff_oop);
-      if (k < 0) {
-	get_equivs(5,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-	fprintf(stderr,"Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3],
-	       equiv_types[0],equiv_types[1],
-	       equiv_types[2],equiv_types[3]);
-#endif
-	k = find_trigonal_body_data(equiv_types,ff_oop);
-      }
-      if (k < 0) {
-	fprintf(stderr," Unable to find oop data for %s %s %s %s\n",
-	       potential_types[0],
-	       potential_types[1],potential_types[2],potential_types[3]);
-      }
-      else {
-	for (j=0; j < 2; j++)
-	  ooptypes[i].params[j] = ff_oop.data[k].ff_param[j];
-      }
-    }
-  }
-
-#ifdef PRINT_DATA
-  fprintf(stderr,"\n OOP Types and  Parameters\n");
-  for (i=0; i < no_oop_types; i++) {
-    for (j=0; j < 4; j++) 
-      fprintf(stderr,"%-3s",atomtypes[ooptypes[i].types[j]].potential);
-    for (j=0; j < 3; j++)
-      fprintf(stderr," %8.4f",ooptypes[i].params[j]);
-    fprintf(stderr,"\n");
-  }
-#endif
-
-
-/**********************************************************************/
-/*                                                                    */
-/*   Find parameters for angleangle types (Class II only)             */
-/*                                                                    */
-/*   This is somewhat complicated in that one set of four types       */
-/*   a b c d has three angleangle combinations so for each type       */
-/*   the program needs to find three sets of parameters by            */
-/*   progressively looking for data for different permutations of     */
-/*   a c and d                                                        */
-/*                                                                    */
-/**********************************************************************/
-
-  if (forcefield > 1) {
-
-    for (i=0; i < no_oop_types; i++) {
-
-      for (j=0; j < 6; j++) ooptypes[i].angleangle_params[j] = 0.0;
-
-      for (j=0; j < 4; j++)
-	strncpy(potential_types[j],
-		atomtypes[ooptypes[i].types[j]].potential,5);
-
-
-      tabc = get_t0(ooptypes[i].types[0],
-		    ooptypes[i].types[1],
-		    ooptypes[i].types[2]);
-
-      tabd = get_t0(ooptypes[i].types[0],
-		    ooptypes[i].types[1],
-		    ooptypes[i].types[3]);
-      tcbd = get_t0(ooptypes[i].types[2],
-		    ooptypes[i].types[1],
-		
-		    ooptypes[i].types[3]);
-
-      ooptypes[i].angleangle_params[3] = tabc;
-      ooptypes[i].angleangle_params[4] = tcbd;
-      ooptypes[i].angleangle_params[5] = tabd;
-
-      k = find_angleangle_data(potential_types,ff_angang,kloc);
-      if (k < 0) {
-	get_equivs(5,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-	fprintf(stderr,"Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3],
-	       equiv_types[0],equiv_types[1],
-	       equiv_types[2],equiv_types[3]);
-	k = find_angleangle_data(equiv_types,ff_angang,kloc);
-#endif
-      }
-      if (k < 0) {
-	fprintf(stderr," Unable to find angleangle data for %s %s %s %s\n",
-	       potential_types[0],	
-	       potential_types[1],potential_types[2],potential_types[3]);
-      }
-      else {
-	for (j=0; j < 3; j++) {
-	  if (kloc[j] > -1)
-	    ooptypes[i].angleangle_params[j] = ff_angang.data[kloc[j]].ff_param[0];
-	}
-      }
-    }
-
-    for (i=0; i < no_angleangle_types; i++) {
-      for (j=0; j < 6; j++) angleangletypes[i].params[j] = 0.0;
-      for (j=0; j < 4; j++)
-	strncpy(potential_types[j],
-		atomtypes[angleangletypes[i].types[j]].potential,5);
-
-      tabc = get_t0(angleangletypes[i].types[0],
-		    angleangletypes[i].types[1],
-		    angleangletypes[i].types[2]);
-      tabd = get_t0(angleangletypes[i].types[0],
-		    angleangletypes[i].types[1],
-		    angleangletypes[i].types[3]);
-      tcbd = get_t0(angleangletypes[i].types[2],
-		    angleangletypes[i].types[1],
-		    angleangletypes[i].types[3]);
-
-      angleangletypes[i].params[3] = tabc;
-      angleangletypes[i].params[4] = tcbd;
-      angleangletypes[i].params[5] = tabd;
-
-      k = find_angleangle_data(potential_types,ff_angang,kloc);
-      if (k < 0) {
-	get_equivs(5,potential_types,equiv_types);
-#ifdef PRINT_USE_EQUIV
-	fprintf(stderr,"Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
-	       potential_types[0],potential_types[1],
-	       potential_types[2],potential_types[3],
-	       equiv_types[0],equiv_types[1],
-	       equiv_types[2],equiv_types[3]);
-#endif
-	k = find_angleangle_data(equiv_types,ff_angang,kloc);
-      }
-      if (k < 0) {
-	fprintf(stderr," Unable to find angleangle data for %s %s %s %s\n",
-	       potential_types[0],
-	       potential_types[1],potential_types[2],potential_types[3]);
-      }
-      else {
-	for (j=0; j < 3; j++) {
-	  if (kloc[j] > -1)
-	    angleangletypes[i].params[j] =
-	      ff_angang.data[kloc[j]].ff_param[0];
-	}
-      }
-    }
-#ifdef PRINT_DATA
-    printf ("\n AngleAngle Types and  Parameters\n");
-    for (i=0; i < no_oop_types; i++) {
-      for (j=0; j < 4; j++) 
-	fprintf(stderr,"%-3s",atomtypes[ooptypes[i].types[j]].potential);
-      for (j=0; j < 6; j++)
-	fprintf(stderr," %8.4f",ooptypes[i].angleangle_params[j]);
-      fprintf(stderr,"\n");
-    }
-    for (i=0; i < no_angleangle_types; i++) {
-      for (j=0; j < 4; j++)
-	fprintf(stderr," %-3s",atomtypes[angleangletypes[i].types[j]].potential);
-    for (j=0; j < 6; j++) fprintf(stderr," %8.4f",angleangletypes[i].params[j]);
-    fprintf(stderr,"\n");
-    }
-#endif
-  }
-}
-
-int find_improper_body_data(char types1[][5],struct FrcFieldItem item,
-			    int *rearrange_ptr)
-{
-  int k,backwards;
-  char mirror_types[4][5];
-
-  backwards = 0;
-
-  /* a b c d */
-
-  *rearrange_ptr = 0;
-  k = find_match(4,types1,item,&backwards);
-  if (k >= 0) return k;
-
-  /* a b d c */
-
-  *rearrange_ptr = 1;
-  strncpy(mirror_types[0],types1[0],5);
-  strncpy(mirror_types[1],types1[1],5);
-  strncpy(mirror_types[2],types1[3],5);
-  strncpy(mirror_types[3],types1[2],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-
-  /* d b a c */
-
-  *rearrange_ptr = 2;
-  strncpy(mirror_types[0],types1[3],5);
-  strncpy(mirror_types[2],types1[0],5);
-  strncpy(mirror_types[3],types1[2],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-
-  /* d b c a */
-
-  *rearrange_ptr = 3;
-  strncpy(mirror_types[2],types1[2],5);
-  strncpy(mirror_types[3],types1[0],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-
-  /* c b a d */
-
-  *rearrange_ptr = 4;
-  strncpy(mirror_types[0],types1[2],5);
-  strncpy(mirror_types[2],types1[0],5);
-  strncpy(mirror_types[3],types1[3],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-
-  /* c b d a */
-
-  *rearrange_ptr = 5;
-  strncpy(mirror_types[2],types1[3],5);
-  strncpy(mirror_types[3],types1[0],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  return k;
-}
-
-void rearrange_improper(int ooptype,int rearrange)
-{
-  int i,j,temp[4];
-
-  for (i=0; i < 4; i++) temp[i] = ooptypes[ooptype].types[i];
-
-  switch (rearrange) {
-  case 1:
-    ooptypes[ooptype].types[0] = temp[0];
-    ooptypes[ooptype].types[2] = temp[3];
-    ooptypes[ooptype].types[3] = temp[2];
-    for (i=0; i < total_no_oops; i++) {
-      if (oops[i].type == ooptype) {
-	for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
-	oops[i].members[2] = temp[3];
-	oops[i].members[3] = temp[2];
-      }
-    }
-    break;
-  case 2:
-    ooptypes[ooptype].types[0] = temp[3];
-    ooptypes[ooptype].types[2] = temp[0];
-    ooptypes[ooptype].types[3] = temp[2];
-    for (i=0; i < total_no_oops; i++) {
-      if (oops[i].type == ooptype) {
-	for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
-	oops[i].members[0] = temp[3];
-	oops[i].members[2] = temp[0];
-	oops[i].members[3] = temp[2];
-      }
-    }
-    break;
-  case 3:
-    ooptypes[ooptype].types[0] = temp[3];
-    ooptypes[ooptype].types[2] = temp[2];
-    ooptypes[ooptype].types[3] = temp[0];
-    for (i=0; i < total_no_oops; i++) {
-      if (oops[i].type == ooptype) {
-	for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
-	oops[i].members[0] = temp[3];
-	oops[i].members[2] = temp[2];
-	oops[i].members[3] = temp[0];
-      }
-    }
-    break;
-  case 4:
-    ooptypes[ooptype].types[0] = temp[2];
-    ooptypes[ooptype].types[2] = temp[0];
-    ooptypes[ooptype].types[3] = temp[3];
-    for (i=0; i < total_no_oops; i++) {
-      if (oops[i].type == ooptype) {
-	for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
-	oops[i].members[0] = temp[2];
-	oops[i].members[2] = temp[0];
-	oops[i].members[3] = temp[3];
-      }
-    }
-    break;
-  case 5:
-    ooptypes[ooptype].types[0] = temp[2];
-    ooptypes[ooptype].types[2] = temp[3];
-    ooptypes[ooptype].types[3] = temp[0];
-    for (i=0; i < total_no_oops; i++) {
-      if (oops[i].type == ooptype) {
-	for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
-	oops[i].members[0] = temp[2];
-	oops[i].members[2] = temp[3];
-	oops[i].members[3] = temp[0];
-      }
-    }
-    break;
-  default:
-    break;
-  }
-}
-
-int find_trigonal_body_data(char types1[][5],struct FrcFieldItem item)
-{
-  int k,backwards;
-  char mirror_types[4][5];
-
-  backwards = -1;
-
-  /* a b c d */
-
-  k = find_match(4,types1,item,&backwards);
-  if (k >= 0) return k;
-
-  /* a b d c */
-
-  strncpy(mirror_types[0],types1[0],5);
-  strncpy(mirror_types[1],types1[1],5);
-  strncpy(mirror_types[2],types1[3],5);
-  strncpy(mirror_types[3],types1[2],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-
-  /* d b a c */
-
-  strncpy(mirror_types[0],types1[3],5);
-  strncpy(mirror_types[2],types1[0],5);
-  strncpy(mirror_types[3],types1[2],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-
-  /* d b c a */
-
-  strncpy(mirror_types[2],types1[2],5);
-  strncpy(mirror_types[3],types1[0],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-  /* c b a d */
-
-  strncpy(mirror_types[0],types1[2],5);
-  strncpy(mirror_types[2],types1[0],5);
-  strncpy(mirror_types[3],types1[3],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k >= 0) return k;
-
-  /* c b d a */
-
-  strncpy(mirror_types[2],types1[3],5);
-  strncpy(mirror_types[3],types1[0],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  return k;
-}
-
-int find_angleangle_data(char types1[][5],struct FrcFieldItem item,int kloc[3])
-{
-  int k,backwards = -1;
-  char mirror_types[4][5];
-
-  strncpy(mirror_types[1],types1[1],5);
-
-  /* go for first parameter a b c d or d b c a */
-
-  k = find_match(4,types1,item,&backwards);
-  if (k < 0) {
-    strncpy(mirror_types[0],types1[3],5);
-    strncpy(mirror_types[2],types1[2],5);
-    strncpy(mirror_types[3],types1[0],5);
-    k = find_match(4,mirror_types,item,&backwards);
-  }
-  kloc[0] = k;
-
-  /* go for second parameter d b a c or c b a d */
-
-  strncpy(mirror_types[0],types1[3],5);
-  strncpy(mirror_types[2],types1[0],5);
-  strncpy(mirror_types[3],types1[2],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k < 0) {
-    strncpy(mirror_types[0],types1[2],5);
-    strncpy(mirror_types[3],types1[3],5);
-    k = find_match(4,mirror_types,item,&backwards);
-  }
-  kloc[1] = k;
-
-  /* go for third parameter a b d c or c b d a */
-
-  strncpy(mirror_types[0],types1[0],5);
-  strncpy(mirror_types[2],types1[3],5);
-  strncpy(mirror_types[3],types1[2],5);
-  k = find_match(4,mirror_types,item,&backwards);
-  if (k < 0) {
-    strncpy(mirror_types[0],types1[2],5);
-    strncpy(mirror_types[3],types1[0],5);
-    k = find_match(4,mirror_types,item,&backwards);
-  }
-  kloc[2] = k;
-  k = 0;
-  if ((kloc[0] < 0) && (kloc[1] < 0) && (kloc[2] < 0)) k = -1;
-  return k;
-}
-
-int find_match(int n, char types1[][5],struct FrcFieldItem item,int
-	       *backwards_ptr)
-{
-  int k,match;
-
-  match = 0;
-  k=0;
-
-  /* Try for an exact match (no wildcards) first */
-
-  while (!match && (k < item.entries)) {
-    if (match_types(n, 0,types1,item.data[k].ff_types,backwards_ptr) == 1)
-      match = 1;
-    else
-      k++;
-  }
-
-  /* Try again - allow wildcard matching  */
-
-  if (!match) {
-    k=0;
-    while (!match && (k < item.entries)) {
-      if (match_types(n,1,types1,item.data[k].ff_types,backwards_ptr) == 1)
-	match = 1;
-      else
-	k++;
-    }
-  }
-  if (match) return k;
-  else return -1;
-}
-
-int match_types(int n,int wildcard,char types1[][5],char types2[][5],
-		int *backwards_ptr)
-{
-  int k,match;
-
-  /* Routine to match short arrays of characters strings which contain
-     atom potential types. The arrays range from 1 to 4 (VDW or equivalences,
-     bond, angle, dihedrals or oops). There are potentially four ways the
-     arrays can match: exact match (forwards), exact match when one array is 
-     run backwards (backwards), forwards with wildcard character match allowed
-     (forwards *) and finally backwards with wildcard character match 
-     (backwards *). If the variable, backwards (pointed by backwards_ptr) 
-     is -1, then the backwards options are not to be used (such when 
-     matching oop types)
-  */
-
-
-  if (wildcard == 0) {
-
-  /* forwards */
-
-    k=0;
-    match = 1;
-    while (match && (k < n)) {
-      if (strncmp(types1[k],types2[k],5) == 0)
-	k++;
-      else
-	match = 0;
-    }
-  }
-  else {
-
-  /* forwards * */
-
-    k=0;
-
-    match = 1;
-    while (match && (k < n)) {
-      if ((strncmp(types1[k],types2[k],5) == 0) ||
-	  (types2[k][0] == '*'))
-	k++;
-      else
-	match = 0;
-    }
-  }
-
-  if (match) {
-    *backwards_ptr = 0;
-    return 1;
-  }
-  if ((n < 2) || (*backwards_ptr == -1)) return 0;
-
-  if (wildcard == 0) {
-
-  /* backwards */
-
-    k=0;
-    match = 1;
-    while (match && (k < n)) {
-      if (strncmp(types1[n-k-1],types2[k],5) == 0)
-	k++;
-      else
-	match = 0;
-    }
-  }
-  else {
-
-  /* backwards * */
-
-    k=0;
-    match = 1;
-    while (match && (k < n)) {
-      if ((strncmp(types1[n-k-1],types2[k],5) == 0) || 
-	  (types2[k][0] == '*')                   )
-	k++;
-      else
-	match = 0;
-    }
-  }
-
-  if (match) {
-    *backwards_ptr = 1;
-    return 1;
-  }
-  else return 0;
-}
-
-double get_r0(int typei,int typej)
-{
-  int k,match;
-  double r;
-
-  k=0;
-  match=0;
-  r = 0.0;
-
-  while (!match && (k < no_bond_types)) {
-    if (((typei == bondtypes[k].types[0]) &&
-	 (typej == bondtypes[k].types[1])) ||
-	((typej == bondtypes[k].types[0]) &&
-	 (typei == bondtypes[k].types[1]))   ) {
-      r = bondtypes[k].params[0];
-      match = 1;
-    }
-    else
-      k++;
-  }
-
-  if (match == 0)
-    fprintf(stderr,"Unable to find r0 for types %d %d\n",
-	   typei,typej);
-  return r;
-}
-
-double get_t0(int typei,int typej,int typek)
-{
-  int k,match;
-  double theta;
-
-  k=0;
-  match=0;
-  theta = 0.0;
-
-  while (!match && (k < no_angle_types)) {
-    if (((typei == angletypes[k].types[0]) &&
-	 (typej == angletypes[k].types[1]) &&
-	 (typek == angletypes[k].types[2])) ||
-	((typek == angletypes[k].types[0]) &&
-	 (typej == angletypes[k].types[1]) && 
-	 (typei == angletypes[k].types[2]))   ) {
-      theta = angletypes[k].params[0];
-      match = 1;
-    }
-    else
-      k++;
-  }
-
-  if (match == 0)
-    fprintf(stderr," Unable to find t0 for types %d %d %d\n",
-	   typei,typej,typek);
-  return theta;
-}
-
-int quo_cp()
-{
-  char cp[] = "cp  ";
-  int i,type,found;
-
-  i = 0;
-  type = -1;
-  found = 0;
-
-  while (!found && (i < no_atom_types)) {
-    if (strncmp(atomtypes[i].potential,cp,2) == 0) {
-      found = 1;
-      type = i;
-    }
-    else
-      i++;
-  }
-
-  return type;
-}
-
-void get_equivs(int ic,char potential_types[][5],char equiv_types[][5])
-{
-  int i,k;
-  switch (ic) {
-  case 1:
-    k = find_equiv_type(potential_types[0]);
-    if (k > -1) strncpy(equiv_types[0],equivalence.data[k].ff_types[1],5);
-    break;
-
-  case 2:
-    for (i=0; i < 2; i++) {
-      k = find_equiv_type(potential_types[i]);
-      if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[2],5);
-    }
-    break;
-  case 3:
-    for (i=0; i < 3; i++) {
-      k = find_equiv_type(potential_types[i]);
-      if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[3],5);
-    }
-    break;
-  case 4:
-    for (i=0; i < 4; i++) {
-      k = find_equiv_type(potential_types[i]);
-      if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5);
-    }
-    break;
-
-  case 5:
-    for (i=0; i < 4; i++) {
-      k = find_equiv_type(potential_types[i]);
-      if (k > -1)
-	strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5);
-    }
-    break;
-  default:
-    break;
-  }
-  return;
-}
-
-int find_equiv_type(char potential_type[5])
-{
-  int j,k,match;
-
-  j = -1;
-  k = 0;
-  match = 0;
-
-  while (!match && (k < equivalence.entries)) {
-    if (strncmp(potential_type,
-		equivalence.data[k].ff_types[0],5) == 0) {
-      match = 1;
-      j = k;
-    }
-    else {
-      k++;
-    }
-  }
-  if (j < 0)
-    fprintf(stderr," Unable to find equivalent type for %s\n",potential_type);
-  return j;
-}
diff --git a/tools/msi2lmp/src/InitializeItems.c b/tools/msi2lmp/src/InitializeItems.c
deleted file mode 100644
index 9365b949c7..0000000000
--- a/tools/msi2lmp/src/InitializeItems.c
+++ /dev/null
@@ -1,125 +0,0 @@
-/*
-*   This function fills in the keyword field, the number of members for each
-*   item and the number of parameters for each item
-*
-*/
-
-#include "Forcefield.h"
-#include "Msi2LMP2.h"
-
-void InitializeItems(void)
-{
-   /* ATOM TYPES */
-   strcpy(ff_atomtypes.keyword,"#atom_types");
-   ff_atomtypes.number_of_members = 1;
-   ff_atomtypes.number_of_parameters = 1;
-
-   /* EQUIVALENCE */
-
-   strcpy(equivalence.keyword, "#equivalence");
-   equivalence.number_of_members = 6;
-   equivalence.number_of_parameters = 0;
-
-   /* NON-BOND */
-   strcpy(ff_vdw.keyword, "#nonbond");
-   ff_vdw.number_of_members = 1;
-   ff_vdw.number_of_parameters = 2;
-
-   /* BOND */
-   ff_bond.number_of_members = 2;
-   if(forcefield == 1) {
-     strcpy(ff_bond.keyword, "#quadratic_bond");
-     ff_bond.number_of_parameters = 2;
-   }
-   else {
-     strcpy(ff_bond.keyword, "#quartic_bond");
-     ff_bond.number_of_parameters = 4;
-   }
-
-   /* ANGLE */
-
-   ff_ang.number_of_members = 3;
-   if(forcefield ==1)
-   {
-      strcpy(ff_ang.keyword, "#quadratic_angle");
-      ff_ang.number_of_parameters = 2;
-   }
-   else {
-      strcpy(ff_ang.keyword, "#quartic_angle");
-      ff_ang.number_of_parameters = 4;
-   }
-
-   /* TORSION */
-
-   ff_tor.number_of_members = 4;
-   if (forcefield == 1) {
-     strcpy(ff_tor.keyword, "#torsion_1");
-     ff_tor.number_of_parameters = 3;
-   }
-   else {
-      strcpy(ff_tor.keyword, "#torsion_3");
-      ff_tor.number_of_parameters = 6;
-   }
-
-   /* OOP */
-
-   ff_oop.number_of_members = 4;
-   if(forcefield == 1) {
-     strcpy(ff_oop.keyword, "#out_of_plane");
-     ff_oop.number_of_parameters = 3;
-   }
-   else {
-     strcpy(ff_oop.keyword,"#wilson_out_of_plane");
-     ff_oop.number_of_parameters = 2;
-   }
-
-   if (forcefield == 1) return; /* Do not try to read cross terms for Class I forcefield */
-
-   /* BOND-BOND */
-
-   strcpy(ff_bonbon.keyword, "#bond-bond");
-   ff_bonbon.number_of_members = 3;
-   ff_bonbon.number_of_parameters = 1;
-
-   /* BOND-ANGLE */
-
-   strcpy(ff_bonang.keyword, "#bond-angle");
-   ff_bonang.number_of_members = 3;
-   ff_bonang.number_of_parameters = 2;
-
-   /* ANGLE-TORSION */
-
-   strcpy(ff_angtor.keyword, "#angle-torsion_3");
-   ff_angtor.number_of_members = 4;
-   ff_angtor.number_of_parameters = 6;
-
-   /* ANGLE-ANGLE-TORSION */
-
-   strcpy(ff_angangtor.keyword,"#angle-angle-torsion_1");
-   ff_angangtor.number_of_members = 4;
-   ff_angangtor.number_of_parameters = 1;
-
-   /* END-BOND-TORSION */
-
-   strcpy(ff_endbontor.keyword, "#end_bond-torsion_3");
-   ff_endbontor.number_of_members = 4;
-   ff_endbontor.number_of_parameters = 6;
-
-   /* MID-BOND-TORSION */
-
-   strcpy(ff_midbontor.keyword,"#middle_bond-torsion_3");
-   ff_midbontor.number_of_members = 4;
-   ff_midbontor.number_of_parameters = 3;
-
-   /* ANGLE-ANGLE */
-
-   strcpy(ff_angang.keyword, "#angle-angle");
-   ff_angang.number_of_members = 4;
-   ff_angang.number_of_parameters = 1;
-
-   /* BOND-BOND-1-3 */
-
-   strcpy(ff_bonbon13.keyword, "#bond-bond_1_3");
-   ff_bonbon13.number_of_members = 4;
-   ff_bonbon13.number_of_parameters = 1;
-}
diff --git a/tools/msi2lmp/src/MakeLists.c b/tools/msi2lmp/src/MakeLists.c
deleted file mode 100644
index c594abae6b..0000000000
--- a/tools/msi2lmp/src/MakeLists.c
+++ /dev/null
@@ -1,783 +0,0 @@
-#include "Msi2LMP2.h"
-
-int count_bonds();
-int count_angles();
-int count_dihedrals();
-int count_oops();
-int count_angle_angles();
-
-void build_bonds_list();
-void build_angles_list();
-void build_dihedrals_list();
-void build_oops_list();
-void build_angleangles_list();
-
-void build_atomtypes_list();
-void build_bondtypes_list();
-void build_angletypes_list();
-void build_dihedraltypes_list();
-void build_ooptypes_list();
-void build_angleangletypes_list();
-
-void swap_ints(int *,int *);
-void bubble_sort(int, int *, int *);
-
-/*#define PRINT_LISTS */
-
-void MakeLists()
-{
-
-  total_no_bonds = count_bonds();
-  total_no_angles = count_angles();
-  total_no_dihedrals = count_dihedrals();
-  total_no_oops = count_oops();
-  total_no_angle_angles = count_angle_angles();
-
-
-  atomtypes = (struct AtomTypeList *)calloc(MAX_ATOM_TYPES,
-					    sizeof(struct AtomTypeList));
-  if (atomtypes == NULL) {
-    fprintf(stderr,"Trouble allocating memory for atomtypes list - Exiting\n");
-    exit(1);
-  }
-
-  build_atomtypes_list();
-
-
-  if (total_no_bonds > 0) {
-    bonds = (struct BondList *)calloc(total_no_bonds,sizeof(struct BondList));
-    if (bonds == NULL) {
-      fprintf(stderr,"Trouble allocating memory for bonds list - Exiting\n");
-      exit(1);
-    }
-
-    build_bonds_list();
-
-    bondtypes = (struct BondTypeList *)calloc(MAX_BOND_TYPES,
-					    sizeof(struct BondTypeList));
-    if (bondtypes == NULL) {
-      fprintf(stderr,"Trouble allocating memory for bondtypes list - Exiting\n");
-      exit(1);
-    }
-
-    build_bondtypes_list();
-  }
-
-  if (total_no_angles > 0) {
-    angles = (struct AngleList *)calloc(total_no_angles,
-					sizeof(struct AngleList));
-    if (angles == NULL) {
-      fprintf(stderr,"Trouble allocating memory for angles list - Exiting\n");
-      exit(1);
-    }
-
-    build_angles_list();
-
-    angletypes = (struct AngleTypeList *)calloc(MAX_ANGLE_TYPES,
-					      sizeof(struct AngleTypeList));
-    if (angletypes == NULL) {
-      fprintf(stderr,"Trouble allocating memory for angletypes list - Exiting\n");
-      exit(1);
-    }
-
-    build_angletypes_list();
-  }
-
-  if (total_no_dihedrals > 0) {
-
-    dihedrals = (struct DihedralList *)calloc(total_no_dihedrals,
-					      sizeof(struct DihedralList));
-    if (dihedrals == NULL) {
-      fprintf(stderr,"Trouble allocating memory for dihedrals list - Exiting\n");
-      exit(1);
-    }
-
-    build_dihedrals_list();
-
-    dihedraltypes = (struct DihedralTypeList *)calloc(MAX_DIHEDRAL_TYPES,
-	  			  sizeof(struct DihedralTypeList));
-    if (dihedraltypes == NULL) {
-      fprintf(stderr,"Trouble allocating memory for dihedraltypes list - Exiting\n");
-      exit(1);
-    }
-
-    build_dihedraltypes_list();
-  }
-
-  if (total_no_oops > 0) {
-    oops = (struct OOPList *)calloc(total_no_oops,sizeof(struct OOPList));
-    if (oops == NULL) {
-      fprintf(stderr,"Trouble allocating memory for oops list - Exiting\n");
-      exit(1);
-    }
-    build_oops_list();
-
-    ooptypes = (struct OOPTypeList *)calloc(MAX_OOP_TYPES,
-					  sizeof(struct OOPTypeList));
-    if (ooptypes == NULL) {
-      fprintf(stderr,"Trouble allocating memory for ooptypes list - Exiting\n");
-      exit(1);
-    }
-
-    build_ooptypes_list();
-  }
-
-  if ((forcefield > 1) & (total_no_angle_angles > 0)) {
-
-    angleangles = (struct AngleAngleList *)calloc(total_no_angle_angles,
-					     sizeof(struct AngleAngleList));
-    if (angleangles == NULL) {
-      fprintf(stderr,"Trouble allocating memory for angleangles list - Exiting\n");
-      exit(1);
-    }
-    build_angleangles_list();
-
-    angleangletypes = (struct AngleAngleTypeList *)calloc(MAX_ANGLEANGLE_TYPES,
-					  sizeof(struct AngleAngleTypeList));
-    if (angleangletypes == NULL) {
-      fprintf(stderr,"Trouble allocating memory for angleangletypes list - Exiting\n");
-      exit(1);
-    }
-    build_angleangletypes_list();
-  }
-
-
-#ifdef PRINT_LISTS
-  fprintf(stderr,"Atom Types\n N Potential\n");
-  for (i=0; i < no_atom_types; i++) {
-    fprintf(stderr," %d %s\n",i,atomtypes[i].potential);
-  }
-
-  fprintf(stderr,"Atoms\n");
-  for (i=0; i < total_no_atoms; i++) {
-    fprintf(stderr,"Atom %3d %2d %-5s  %7.4f  %9.6f %9.6f %9.6f\n",
-	   i,atoms[i].type,atoms[i].potential,atoms[i].q,
-	   atoms[i].x[0],atoms[i].x[1],atoms[i].x[2]);
-  }
-
-  if (total_no_bonds > 0) {
-    fprintf(stderr,"Bond Types\n");
-    for (i=0; i < no_bond_types; i++) {
-      fprintf(stderr," %d  %d %d  %-s %-s\n",i,bondtypes[i].types[0],
-	      bondtypes[i].types[1],
-	      atomtypes[bondtypes[i].types[0]].potential,
-	      atomtypes[bondtypes[i].types[1]].potential);
-    }
-
-    fprintf(stderr,"Bonds\n N  Type  I J\n");
-    for (i=0; i < total_no_bonds; i++) {
-      fprintf(stderr," %d %d %d %d\n",i,bonds[i].type,
-	      bonds[i].members[0],
-	      bonds[i].members[1]);
-    }
-  }
-
-  if (total_no_angles > 0) {
-    fprintf(stderr,"Angle Types\n");
-    for (i=0; i < no_angle_types; i++) {
-      fprintf(stderr," %d  %d %d %d  %-s %-s %-s\n",i,angletypes[i].types[0],
-	      angletypes[i].types[1],angletypes[i].types[2],
-	      atomtypes[angletypes[i].types[0]].potential,
-	      atomtypes[angletypes[i].types[1]].potential,
-	      atomtypes[angletypes[i].types[2]].potential);
-    }
-    
-    fprintf(stderr,"Angles\n N  Type  I  J  K\n");
-    for (i=0; i < total_no_angles; i++) {
-      fprintf(stderr," %d %d %d %d %d\n",i,angles[i].type,
-	      angles[i].members[0],
-	      angles[i].members[1],
-	      angles[i].members[2]);
-    }
-  }
-
-  if (total_no_dihedrals > 0) {
-    fprintf(stderr,"Dihedral Types\n");
-    for (i=0; i < no_dihedral_types; i++) {
-      fprintf(stderr," %d  %d %d %d %d %-s %-s %-s %-s\n",i,
-	      dihedraltypes[i].types[0],
-	      dihedraltypes[i].types[1],
-	      dihedraltypes[i].types[2],
-	      dihedraltypes[i].types[3],
-	      atomtypes[dihedraltypes[i].types[0]].potential,
-	      atomtypes[dihedraltypes[i].types[1]].potential,
-	      atomtypes[dihedraltypes[i].types[2]].potential,
-	      atomtypes[dihedraltypes[i].types[3]].potential);
-    }
-
-    fprintf(stderr,"Dihedrals\n N  Type  I  J  K  L\n");
-    for (i=0; i < total_no_dihedrals; i++) {
-      fprintf(stderr," %d %d %d %d %d %d\n",i,dihedrals[i].type,
-	      dihedrals[i].members[0],
-	      dihedrals[i].members[1],
-	      dihedrals[i].members[2],
-	      dihedrals[i].members[3]);
-    }
-  }
-
-  if (total_no_oops > 0) {
-    fprintf(stderr,"Oop Types\n");
-    for (i=0; i < no_oop_types; i++) {
-      fprintf(stderr," %d  %d %d %d %d %-s %-s %-s %-s\n",i,
-	      ooptypes[i].types[0],
-	      ooptypes[i].types[1],
-	      ooptypes[i].types[2],
-	      ooptypes[i].types[3],
-	      atomtypes[ooptypes[i].types[0]].potential,
-	      atomtypes[ooptypes[i].types[1]].potential,
-	      atomtypes[ooptypes[i].types[2]].potential,
-	      atomtypes[ooptypes[i].types[3]].potential);
-    }
-
-    fprintf(stderr,"Oops\n N  Type  I  J  K  L\n");
-    for (i=0; i < total_no_oops; i++) {
-      fprintf(stderr," %d %d %d %d %d %d\n",i,oops[i].type,
-	      oops[i].members[0],
-	      oops[i].members[1],
-	      oops[i].members[2],
-	      oops[i].members[3]);
-    }
-  }
-
-  if ((forcefield > 1) & (total_no_angle_angles > 0)) {
-
-    fprintf(stderr,"Angleangle Types\n");
-    for (i=0; i < no_angleangle_types; i++) {
-      fprintf(stderr," %d  %d %d %d %d %-s %-s %-s %-s\n",i,
-	     angleangletypes[i].types[0],
-	     angleangletypes[i].types[1],
-	     angleangletypes[i].types[2],
-	     angleangletypes[i].types[3],
-	     atomtypes[angleangletypes[i].types[0]].potential,
-	     atomtypes[angleangletypes[i].types[1]].potential,
-	     atomtypes[angleangletypes[i].types[2]].potential,
-	     atomtypes[angleangletypes[i].types[3]].potential);
-    }
-    fprintf(stderr,"AngleAngles\n N  Type  I  J  K  L\n");
-    for (i=0; i < total_no_angle_angles; i++) {
-      fprintf(stderr," %d %d %d %d %d %d\n",i,angleangles[i].type,
-	     angleangles[i].members[0],
-	     angleangles[i].members[1],
-	     angleangles[i].members[2],
-	     angleangles[i].members[3]);
-    }
-  }
-#endif
-
-  if (pflag > 1) {
-    fprintf(stderr,"\n");
-    fprintf(stderr," Number of bonds, types = %7d %3d\n",
-	    total_no_bonds,no_bond_types);
-    fprintf(stderr," Number of angles, types = %7d %3d\n",
-	    total_no_angles, no_angle_types);
-    fprintf(stderr," Number of dihedrals, types = %7d %3d\n",
-	    total_no_dihedrals, no_dihedral_types);
-    fprintf(stderr," Number of out-of-planes, types = %7d %3d\n",
-	    total_no_oops, no_oop_types);
-    if (forcefield ==2)
-      fprintf(stderr," Number of Angle Angle Terms, types =   %7d %3d\n",
-	      total_no_angle_angles, no_angleangle_types);
-  }
-}
-
-int count_bonds()
-{
-  int i,j,n;
-
-  for (n=0,i=0; i < total_no_atoms; i++) {
-    for (j=0; j < atoms[i].no_connect; j++) {
-      if (i < atoms[i].conn_no[j]) n++;
-    }
-  }
-  return n;
-}
-
-void build_bonds_list()
-{
-  int i,j,n;
-
-  for (n=0,i=0; i < total_no_atoms; i++) {
-    for (j=0; j < atoms[i].no_connect; j++) {
-      if (i < atoms[i].conn_no[j]) {
-	bonds[n  ].type = 0;
-	bonds[n  ].members[0] = i;
-	bonds[n++].members[1] = atoms[i].conn_no[j];
-      }
-    }
-  }
-return;
-}
-
-int count_angles() 
-{
-  int i,j,k,n;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-    if (atoms[j].no_connect > 1) {
-      for (i=0; i < atoms[j].no_connect-1; i++) {
-	for (k=i+1; k < atoms[j].no_connect; k++) {
-	  n++;
-	}
-      }
-    }
-  }
-  return n;
-}
-
-void build_angles_list()
-{
-  int i,j,k,n;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-    if (atoms[j].no_connect > 1) {
-      for (i=0; i < atoms[j].no_connect-1; i++) {
-	for (k=i+1; k < atoms[j].no_connect; k++) {
-	  angles[n  ].type = 0;
-	  angles[n  ].members[0] = atoms[j].conn_no[i];
-	  angles[n  ].members[1] = j;
-	  angles[n++].members[2] = atoms[j].conn_no[k];
-	}
-      }
-    }
-  }
-return;
-}
-
-int count_dihedrals()
-{
-  int i,j,k,l,n;
-  int ii,kk,ll;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-    if (atoms[j].no_connect > 1) {
-      for (kk=0; kk < atoms[j].no_connect; kk++) {
-	k = atoms[j].conn_no[kk];
-	if (atoms[k].no_connect > 1) {
-	  if (j < k) {
-	    for (ii=0; ii < atoms[j].no_connect; ii++) {
-	      i = atoms[j].conn_no[ii];
-	      if (i != k) {
-		for (ll=0; ll < atoms[k].no_connect; ll++) {
-		  l = atoms[k].conn_no[ll];
-		  if (l != j) n++;
-		}
-	      }
-	    }
-	  }
-	}
-      }
-    }
-  }
-  return n;
-}
-
-void build_dihedrals_list()
-{
-  int i,j,k,l,n;
-  int ii,kk,ll;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-    if (atoms[j].no_connect > 1) {
-      for (kk=0; kk < atoms[j].no_connect; kk++) {
-	k = atoms[j].conn_no[kk];
-	if (atoms[k].no_connect > 1) {
-	  if (j < k) {
-	    for (ii=0; ii < atoms[j].no_connect; ii++) {
-	      i = atoms[j].conn_no[ii];
-	      if (i != k) {
-		for (ll=0; ll < atoms[k].no_connect; ll++) {
-		  l = atoms[k].conn_no[ll];
-		  if (l != j) {
-		    dihedrals[n  ].type = 0;
-		    dihedrals[n  ].members[0] = i;
-		    dihedrals[n  ].members[1] = j;
-		    dihedrals[n  ].members[2] = k;
-		    dihedrals[n++].members[3] = l;
-		  }
-		}
-	      }
-	    }
-	  }
-	}
-      }
-    }
-  }
-  return;
-}
-
-int
-count_oops()
-{
-  int j,n;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-    if (atoms[j].no_connect == 3) n++;
-  }
-  return n;
-}
-
-void build_oops_list()
-{
-  int j,n;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-
-    if (atoms[j].no_connect == 3) {
-      oops[n  ].type = 0;
-      oops[n  ].members[0] = atoms[j].conn_no[0];
-      oops[n  ].members[1] = j;
-      oops[n  ].members[2] = atoms[j].conn_no[1];
-      oops[n++].members[3] = atoms[j].conn_no[2];
-    }
-  }
-  return;
-}
-
-int count_angle_angles()
-{
-  int num_triples[10] = {0,0,0,4,10,20,35,56,84,120};
-  int j,n;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-    n += num_triples[atoms[j].no_connect-1];
-  }
-  return n;
-}
-
-void build_angleangles_list()
-{
-  int i,j,k,l,nc,n;
-
-  for (n=0,j=0; j < total_no_atoms; j++) {
-    nc = atoms[j].no_connect;
-    if (nc > 3) {
-      for (i=0; i < nc-2; i++) {
-	for (k=i+1; k < nc-1; k++) {
-	  for (l=k+1; l < nc; l++) {
-	    angleangles[n].type = 0;
-	    angleangles[n  ].members[0] = atoms[j].conn_no[i];
-	    angleangles[n  ].members[1] = j;
-	    angleangles[n  ].members[2] = atoms[j].conn_no[k];
-	    angleangles[n++].members[3] = atoms[j].conn_no[l];
-	  }
-	}
-      }
-    }
-  }
-  return;
-}
-
-
-void build_atomtypes_list()
-{
-  int j,k,n,match,atom_type;
-
-  strncpy(atomtypes[0].potential,atoms[0].potential,5);
-  atoms[0].type = 0;
-
-  atomtypes[0].no_connect = atoms[0].no_connect;
-
-  for (n=1,j=1; j < total_no_atoms; j++) {
-    match = 0;
-    k = 0;
-    while (!match && (k < n)) {
-      if (strncmp(atomtypes[k].potential,atoms[j].potential,5) == 0) {
-	match = 1;
-	atom_type = k;
-	if (atomtypes[k].no_connect != atoms[j].no_connect) {
-	  if (pflag > 0) fprintf(stderr," WARNING inconsistent # of connects on atom %d type %s\n",j,
-		 atomtypes[k].potential);
-	}
-      }
-      else
-	k++;
-    }
-    if (match == 0) {
-      atom_type = n;
-      atomtypes[n].no_connect = atoms[j].no_connect;
-      strncpy(atomtypes[n++].potential,atoms[j].potential,5);
-    }
-    if (n >= MAX_ATOM_TYPES) {
-      fprintf(stderr,"Too many atom types (> 100) - error\n");
-      exit(1);
-    }
-    atoms[j].type = atom_type;
-  }
-  no_atom_types = n;
-  return;
-}
-
-void build_bondtypes_list() {
-  int j,k,n,match,bond_type;
-  int typei,typej;
-
-  for (n=0,j=0; j < total_no_bonds; j++) {
-    typei = atoms[bonds[j].members[0]].type;
-    typej = atoms[bonds[j].members[1]].type;
-    if (typej < typei) {
-      swap_ints(&typei,&typej);
-      swap_ints(&bonds[j].members[0],&bonds[j].members[1]);
-    }
-
-    match = 0;
-    k = 0;
-    while (!match && (k < n)) {
-      if ((typei == bondtypes[k].types[0]) &&
-	  (typej == bondtypes[k].types[1])) {
-	match = 1;
-	bond_type = k;
-      }
-      else
-	k++;
-    }
-    if (match == 0) {
-      bond_type = n;
-      bondtypes[n  ].types[0] = typei;
-      bondtypes[n++].types[1] = typej;
-    }
-    if (n >= MAX_BOND_TYPES) {
-      fprintf(stderr,"Too many bond types (> 200) - error\n");
-      exit(1);
-    }
-
-    bonds[j].type = bond_type;
-  }
-  no_bond_types = n;
-  return;
-}
-
-void build_angletypes_list()
-{
-  int j,k,n,match,angle_type;
-  int typei,typej,typek;
-
-  for (n=0,j=0; j < total_no_angles; j++) {
-    typei = atoms[angles[j].members[0]].type;
-    typej = atoms[angles[j].members[1]].type;
-    typek = atoms[angles[j].members[2]].type;
-    if (typek < typei) {
-      swap_ints(&typei,&typek);
-      swap_ints(&angles[j].members[0],&angles[j].members[2]);
-    }
-
-    match = 0;
-    k = 0;
-    while (!match && (k < n)) {
-      if ((typei == angletypes[k].types[0]) &&
-	  (typej == angletypes[k].types[1]) &&
-	  (typek == angletypes[k].types[2])) {
-	match = 1;
-	angle_type = k;
-      }
-      else
-	k++;
-    }
-    if (match == 0) {
-      angle_type = n;
-      angletypes[n  ].types[0] = typei;
-      angletypes[n  ].types[1] = typej;
-      angletypes[n++].types[2] = typek;
-    }
-    if (n >= MAX_ANGLE_TYPES) {
-      fprintf(stderr,"Too many angle types (> 300) - error\n");
-      exit(1);
-    }
-    angles[j].type = angle_type;
-  }
-  no_angle_types = n;
-  return;
-}
-
-void build_dihedraltypes_list()
-{
-  int j,k,n,match,dihedral_type;
-  int typei,typej,typek,typel;
-
-  for (n=0,j=0; j < total_no_dihedrals; j++) {
-    typei = atoms[dihedrals[j].members[0]].type;
-    typej = atoms[dihedrals[j].members[1]].type;
-    typek = atoms[dihedrals[j].members[2]].type;
-    typel = atoms[dihedrals[j].members[3]].type;
-    if ((typek < typej) || ((typej == typek) && (typel < typei))) {
-      swap_ints(&typej,&typek);
-      swap_ints(&dihedrals[j].members[1],&dihedrals[j].members[2]);
-      swap_ints(&typei,&typel);
-      swap_ints(&dihedrals[j].members[0],&dihedrals[j].members[3]);
-    }
-
-    match = 0;
-    k = 0;
-    while (!match && (k < n)) {
-      if ((typei == dihedraltypes[k].types[0]) &&
-	  (typej == dihedraltypes[k].types[1]) &&
-	  (typek == dihedraltypes[k].types[2]) &&
-	  (typel == dihedraltypes[k].types[3])) {
-	match = 1;
-	dihedral_type = k;
-      }
-      else
-	k++;
-    }
-    if (match == 0) {
-      dihedral_type = n;
-      dihedraltypes[n  ].types[0] = typei;
-      dihedraltypes[n  ].types[1] = typej;
-      dihedraltypes[n  ].types[2] = typek;
-      dihedraltypes[n++].types[3] = typel;
-    }
-    if (n >= MAX_DIHEDRAL_TYPES) {
-      fprintf(stderr,"Too many dihedral types (> 400) - error\n");
-      exit(1);
-    }
-    dihedrals[j].type = dihedral_type;
-  }
-  no_dihedral_types = n;
-  return;
-}
-
-void build_ooptypes_list()
-{
-  int j,k,n,match,oop_type;
-  int temp_types[3],temp_pos[3];
-  int typei,typej,typek,typel;
-
-  for (n=0,j=0; j < total_no_oops; j++) {
-    typei = atoms[oops[j].members[0]].type;
-    typej = atoms[oops[j].members[1]].type;
-    typek = atoms[oops[j].members[2]].type;
-    typel = atoms[oops[j].members[3]].type;
-    temp_types[0] = typei;
-    temp_types[1] = typek;
-    temp_types[2] = typel;
-
-    bubble_sort(3,temp_types,temp_pos);
-
-    typei = temp_types[0];
-    typek = temp_types[1];
-    typel = temp_types[2];
-    temp_types[0] = oops[j].members[0];
-    temp_types[1] = oops[j].members[2];
-    temp_types[2] = oops[j].members[3];
-    oops[j].members[0] = temp_types[temp_pos[0]];
-    oops[j].members[2] = temp_types[temp_pos[1]];
-    oops[j].members[3] = temp_types[temp_pos[2]];
-
-    match = 0;
-    k = 0;
-    while (!match && (k < n)) {
-      if ((typei == ooptypes[k].types[0]) &&
-	  (typej == ooptypes[k].types[1]) &&
-	  (typek == ooptypes[k].types[2]) &&
-	  (typel == ooptypes[k].types[3])) {
-	match = 1;
-	oop_type = k;
-      }
-      else
-	k++;
-    }
-    if (match == 0) {
-
-      oop_type = n;
-      ooptypes[n  ].types[0] = typei;
-      ooptypes[n  ].types[1] = typej;
-      ooptypes[n  ].types[2] = typek;
-      ooptypes[n++].types[3] = typel;
-    }
-    if (n >= MAX_OOP_TYPES) {
-      fprintf(stderr,"Too many oop types (> 400) - error\n");
-      exit(1);
-    }
-    oops[j].type = oop_type;
-  }
-  no_oop_types = n;
-  return;
-}
-
-void build_angleangletypes_list()
-{
-  int j,k,n,match,angleangle_type;
-  int temp_types[3],temp_pos[3];
-  int typei,typej,typek,typel;
-
-  for (n=0,j=0; j < total_no_angle_angles; j++) {
-
-    typei = atoms[angleangles[j].members[0]].type;
-    typej = atoms[angleangles[j].members[1]].type;
-    typek = atoms[angleangles[j].members[2]].type;
-    typel = atoms[angleangles[j].members[3]].type;
-
-    temp_types[0] = typei;
-    temp_types[1] = typek;
-    temp_types[2] = typel;
-
-    bubble_sort(3,temp_types,temp_pos);
-
-    typei = temp_types[0];
-    typek = temp_types[1];
-    typel = temp_types[2];
-
-    temp_types[0] = angleangles[j].members[0];
-    temp_types[1] = angleangles[j].members[2];
-    temp_types[2] = angleangles[j].members[3];
-
-    angleangles[j].members[0] = temp_types[temp_pos[0]];
-    angleangles[j].members[2] = temp_types[temp_pos[1]];
-    angleangles[j].members[3] = temp_types[temp_pos[2]];
-
-    match = 0;
-    k = 0;
-    while (!match && (k < n)) {
-      if ((typei == angleangletypes[k].types[0]) &&
-	  (typej == angleangletypes[k].types[1]) &&
-	  (typek == angleangletypes[k].types[2]) &&
-	  (typel == angleangletypes[k].types[3])) {
-	match = 1;
-	angleangle_type = k;
-      }
-      else
-	k++;
-    }
-    if (match == 0) {
-      angleangle_type = n;
-      angleangletypes[n  ].types[0] = typei;
-      angleangletypes[n  ].types[1] = typej;
-      angleangletypes[n  ].types[2] = typek;
-      angleangletypes[n++].types[3] = typel;
-    }
-
-    if (n >= MAX_ANGLEANGLE_TYPES) {
-      fprintf(stderr,"Too many angleangle types (> 400) - error\n");
-      exit(1);
-    }
-    angleangles[j].type = angleangle_type;
-  }
-  no_angleangle_types = n;
-  return;
-}
-
-void swap_ints(int *i, int *j)
-{
-  int temp;
-
-  temp = *i;
-  *i = *j;
-  *j = temp;
-
-  return;
-}
-
-void bubble_sort(int n, int *val, int *pos)
-{
-  int i,j;
-
-  for (i=0; i < n; i++) pos[i] = i;
-  for (i=0; i < n-1; i++) {
-    for (j=1; j < n; j++) {
-      if (val[j] < val[i]) {
-	swap_ints(&val[i],&val[j]);
-	swap_ints(&pos[i],&pos[j]);
-      }
-    }
-  }
-}
-
diff --git a/tools/msi2lmp/src/Makefile b/tools/msi2lmp/src/Makefile
deleted file mode 100644
index 354246e203..0000000000
--- a/tools/msi2lmp/src/Makefile
+++ /dev/null
@@ -1,37 +0,0 @@
-
-TARGET	 = msi2lmp.exe
-
-SRCS     = msi2lmp.c \
-           ReadCarFile.c \
-           ReadMdfFile.c \
-	   MakeLists.c \
-           ReadFrcFile.c \
-           InitializeItems.c \
-	   SearchAndFill.c \
-           GetParameters.c \
-	   CheckLists.c \
-           WriteDataFile05.c \
-           WriteDataFile01.c
-
-OBJS     = $(SRCS:.c=.o)
-
-HEADERS  = Msi2LMP2.h Forcefield.h
-
-CC       = gcc
-CFLAGS   = -O3
-FRCFILE  = cvff.frc
-FRCFILE2 = cff91.frc
-README   = README
-MKFILE   = Makefile
-
-$(TARGET) : $(OBJS)
-	$(CC) $(CFLAGS) -o $(TARGET) $(OBJS) -lm
-
-$(OBJS) : $(HEADERS)
-
-.c.o:
-	$(CC) $(CFLAGS) -c $<
-clean:
-	rm -f $(OBJS) $(TARGET)
-
-
diff --git a/tools/msi2lmp/src/Msi2LMP2.h b/tools/msi2lmp/src/Msi2LMP2.h
deleted file mode 100644
index 14105a8b04..0000000000
--- a/tools/msi2lmp/src/Msi2LMP2.h
+++ /dev/null
@@ -1,213 +0,0 @@
-/********************************
-*
-* Header file for Msi2LMP2 conversion program.
-*
-* Msi2lmp3
-*
-* This is the header file for the third version of a program
-* that generates a LAMMPS data file based on the information
-* in an MSI car file (atom coordinates) and mdf file (molecular
-* topology). A key part of the program looks up forcefield parameters
-* from an MSI frc file.
-*
-* The first version was written by Steve Lustig at Dupont, but
-* required using Discover to derive internal coordinates and
-* forcefield parameters
-*
-* The second version was written by Michael Peachey while an
-* intern in the Cray Chemistry Applications Group managed
-* by John Carpenter. This version derived internal coordinates
-* from the mdf file and looked up parameters in the frc file
-* thus eliminating the need for Discover.
-*
-* The third version was written by John Carpenter to optimize
-* the performance of the program for large molecular systems
-* (the original code for derving atom numbers was quadratic in time)
-* and to make the program fully dynamic. The second version used
-* fixed dimension arrays for the internal coordinates.
-*
-* John Carpenter can be contacted by sending email to
-* jec374@earthlink.net
-*
-* November 2000
-*
-*/
-
-# include 
-# include 
-# include 
-# include 
-# include 
-
-#ifdef   MAIN
-#define  _EX
-#define  _ARG(arg)    = (arg)
-#else
-#define  _EX extern
-#define  _ARG(arg)
-#endif
-
-#define MAX_ATOM_TYPES 100
-#define MAX_BOND_TYPES 200
-#define MAX_ANGLE_TYPES 300
-#define MAX_DIHEDRAL_TYPES 400
-#define MAX_OOP_TYPES 400
-#define MAX_ANGLEANGLE_TYPES 400
-#define MAX_TYPES 12000
-#define MAX_MEMBERS  5
-#define MAX_LINE_LENGTH   200
-#define MAX_PARAMS        8
-#define PI_180  0.01745329252
-#define MAX_CONNECTIONS 6
-#define MAX_STRING 50
-
-
-
-struct ResidueList {
-  int start;
-  int end;
-  char name[16];
-};
-
-struct MoleculeList {
-  int start;
-  int end;
-  int no_residues;
-  struct ResidueList *residue;
-};
-
-/* Internal coodinate Lists */
-
-struct BondList {
-  int type;
-  int members[2];
-};
-
-struct AngleList {
-  int type;
-  int members[3];
-};
-
-struct DihedralList {
-  int type;
-  int members[4];
-};
-
-struct OOPList {
-  int type;
-  int members[4];
-};
-
-struct AngleAngleList {
-  int type;
-  int members[4];
-};
-
-/* Internal coodinate Types Lists */
-
-
-struct AtomTypeList
-{
-  char potential[5];
-  float mass;
-  double params[2];
-  int no_connect;
-};
-
-struct BondTypeList {
-  int types[2];
-  double params[4];
-};
-
-struct AngleTypeList {
-  int types[3];
-  double params[4];
-  double bondangle_cross_term[4];
-  double bondbond_cross_term[3];
-};
-
-struct DihedralTypeList {
-  int types[4];
-  double params[6];
-  double endbonddihedral_cross_term[8];
-  double midbonddihedral_cross_term[4];
-  double angledihedral_cross_term[8];
-  double angleangledihedral_cross_term[3];
-  double bond13_cross_term[3];
-};
-
-struct OOPTypeList {
-  int types[4];
-  double params[3];
-  double angleangle_params[6];
-};
-
-struct AngleAngleTypeList {
-  int types[4];
-  double params[6];
-};
-
-/* ---------------------------------------------- */
-
-struct Atom {
-  int   molecule;      /* molecule id */
-  int   no;            /* atom id */
-  char  name[10];      /* atom name */
-  double x[3];         /* position vector */
-  char  potential[5];  /* atom potential type */
-  char  element[2];    /* atom element */
-  float q;             /* charge */
-  char  residue_string[16]; /* residue string */
-  int  no_connect;	/* number of connections to atom */
-  char connections[MAX_CONNECTIONS][MAX_STRING];  /* long form, connection name*/
-  double bond_order[6];
-  int conn_no[6];	/* Atom number to which atom is connected */
-  int type;
-};
-
-
-_EX  char   rootname[20];
-_EX  char   path[20];
-_EX  double pbc[9];
-_EX  int    periodic   _ARG( 1 ); /* 0= nonperiodic 1= 3-D periodic */
-// Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM
-_EX  int TriclinicFlag; // 1 for non-orthoganal boxes, 0 for orthogonal boxes
-_EX  int    forcefield _ARG( 0 ); /* 0= ClassI      1= ClassII */
-_EX  int    pflag;
-_EX  int    *no_atoms;
-_EX  int    no_molecules;
-_EX  int    replicate[3];
-_EX  int    total_no_atoms;
-_EX  int    total_no_bonds;
-_EX  int    total_no_angles;
-_EX  int    total_no_dihedrals;
-_EX  int    total_no_angle_angles;
-_EX  int    total_no_oops;
-_EX  int    no_atom_types;
-_EX  int    no_bond_types;
-_EX  int    no_angle_types;
-_EX  int    no_dihedral_types;
-_EX  int    no_oop_types;
-_EX  int    no_angleangle_types;
-_EX  char   FrcFileName[MAX_LINE_LENGTH];
-_EX  FILE   *CarF;
-_EX  FILE   *FrcF;
-_EX  FILE   *PrmF;
-_EX  FILE   *MdfF;
-_EX  FILE   *RptF;
-_EX  struct Atom *atoms;
-_EX  struct MoleculeList *molecule;
-_EX  struct BondList *bonds;
-_EX  struct AngleList *angles;
-_EX  struct DihedralList *dihedrals;
-_EX  struct OOPList *oops;
-_EX  struct AngleAngleList *angleangles;
-_EX  struct AtomTypeList *atomtypes;
-_EX  struct BondTypeList *bondtypes;
-_EX  struct AngleTypeList *angletypes;
-_EX  struct DihedralTypeList *dihedraltypes;
-_EX  struct OOPTypeList *ooptypes;
-_EX  struct AngleAngleTypeList *angleangletypes;
-#undef _EX
-#undef _ARG
-
diff --git a/tools/msi2lmp/src/ReadCarFile.c b/tools/msi2lmp/src/ReadCarFile.c
deleted file mode 100644
index 51c944b4ea..0000000000
--- a/tools/msi2lmp/src/ReadCarFile.c
+++ /dev/null
@@ -1,217 +0,0 @@
-/*
-*  This function opens the .car file and extracts coordinate information
-*  into the atoms Atom structure
-*/
-
-#include "Msi2LMP2.h"
-
-void ReadCarFile(void)
-{
-   char line[MAX_LINE_LENGTH];  /* Stores lines as they are read in */
-   int k,m,n;			/* counters */	
-   int skip;			/* lines to skip at beginning of file */
-   double  lowest, highest;	/* temp coordinate finding variables */
-   double total_q;
-   double sq_c;
-	double cos_alpha;  // Added by SLTM Sept 13, 2010
-	double cos_gamma;
-	double sin_gamma;
-	double cos_beta;
-	double sin_beta;
-    double A, B, C;
-
-/* Open .car file for reading */
-
-   sprintf(line,"%s.car",rootname);
-   if (pflag > 0) fprintf(stderr," Reading car file: %s\n",line);
-   if( (CarF = fopen(line,"r")) == NULL ) {
-      fprintf(stderr,"Cannot open %s\n",line);
-      exit(2);
-   }
-
-/* Determine Number of molecules & atoms */
-
-   rewind(CarF);
-   no_molecules = -1; /* Set to -1 because counter will be incremented an
-			 extra time at the end of the file */
-
-   fgets(line,MAX_LINE_LENGTH,CarF); /* Read header line */
-
-/* Check for periodicity, if present, read cell constants */
-
-   if( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"PBC=ON",6) == 0) {
-     periodic = 1;
-     skip = 5; /* Data starts 5 lines from beginning of file */
-     fgets(line,MAX_LINE_LENGTH,CarF); /* Comment line */
-     fgets(line,MAX_LINE_LENGTH,CarF); /* Date stamp */
-      fscanf(CarF,"%*s %lf %lf %lf %lf %lf %lf %*s",
-	     &pbc[0],&pbc[1],&pbc[2],&pbc[3],&pbc[4],&pbc[5]);
-      
-	  // Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM 
-	  if(pbc[3] != 90.0 || pbc[4] != 90.0 || pbc[5] != 90.0) {
-         TriclinicFlag = 1;
-      }
-      else TriclinicFlag = 0;
-   }
-   else {
-      periodic = 0;
-      skip = 4;
-      if (pflag > 1) {
-	fprintf(stderr,"   %s is not a periodic system\n", rootname);
-	fprintf(stderr,"   Assigning cell parameters based on coordinates\n");
-      }
-      fgets(line,MAX_LINE_LENGTH, CarF); /* Comment line */
-      fgets(line,MAX_LINE_LENGTH, CarF); /* Date Stamp */
-   }
-
-/* First pass through file -- Count molecules */
-
-   while(fgets(line,MAX_LINE_LENGTH,CarF) != NULL )
-      if( strncmp(line,"end",3) == 0 )
-         no_molecules++;
-
-/* Allocate space to keep track of the number of atoms within a molecule */
-
-   no_atoms = (int *) calloc(no_molecules,sizeof(int));
-   if ( no_atoms == NULL ) {
-     fprintf(stderr,"Could not allocate memory for no_atoms\n");
-     exit(2);
-   }
-
-/* Second pass through file -- Count atoms */
-
-   rewind(CarF);
-   for(n=0; n < skip; n++)               /* Skip beginning lines */
-     fgets(line,MAX_LINE_LENGTH,CarF);
-   
-   for(n=0; n < no_molecules; n++)
-     while( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"end",3) )
-       no_atoms[n]++;
-
-   for( total_no_atoms=0, n=0; n < no_molecules; n++ )
-     total_no_atoms += no_atoms[n];
-
-   molecule = (struct MoleculeList *) calloc(no_molecules,
-					     sizeof(struct MoleculeList));
-   if (molecule == NULL) {
-     fprintf(stderr,"Unable to allocate memory for molecule structure\n");
-     exit(2);
-   }
-   molecule[0].start = 0;
-   molecule[0].end = no_atoms[0];
-   for (n=1; n < no_molecules; n++) {
-     molecule[n].start = molecule[n-1].end;
-     molecule[n].end = molecule[n].start + no_atoms[n];
-   }
-
-/* Allocate space for atoms Atom structures */
-
-   atoms = (struct Atom *) calloc(total_no_atoms,sizeof(struct Atom));
-   if( atoms == NULL ) {
-     fprintf(stderr,"Could not allocate memory for AtomList\n");
-     exit(2);
-   }
-   
-/* Third pass through file -- Read+Parse Car File */
-
-   rewind(CarF);
-   for(n=0; n < skip; n++)
-     fgets(line,MAX_LINE_LENGTH,CarF);
-
-   for(m=0; m < no_molecules; m++) {
-     for(k=molecule[m].start; k <
-	   molecule[m].end; k++) {
-
-       atoms[k].molecule = m;
-       atoms[k].no = k;
-
-       fscanf(CarF,"%s %lf %lf %lf %*s %d %s %s %f",
-	      atoms[k].name,
-	      &(atoms[k].x[0]),
-	      &(atoms[k].x[1]),
-	      &(atoms[k].x[2]),
-              &(atoms[k].molecule),
-	      atoms[k].potential,
-	      atoms[k].element,
-	      &(atoms[k].q));
-     }
-     fgets(line,MAX_LINE_LENGTH,CarF);
-     fgets(line,MAX_LINE_LENGTH,CarF);
-
-   } /* End m (molecule) loop */
-
-   for (total_q=0.0,k=0; k < total_no_atoms; k++)
-     total_q += atoms[k].q;
-
-   if (pflag > 1) {
-     fprintf(stderr,"   There are %d atoms in %d molecules in this file\n",
-	     total_no_atoms,no_molecules);
-     fprintf(stderr,"   The total charge in the system is %7.3f.\n\n",total_q);
-   }
-
-/* Search coordinates to find lowest and highest for x, y, and z */
-
-   if (periodic == 0) {
-    // Added if/else statment STLM Oct 5 2010
-    if (TriclinicFlag == 0)
-    {
-       for ( k = 0; k < 3; k++) {
-           lowest  = atoms[0].x[k];
-           highest = atoms[0].x[k];
-
-           for ( m = 1; m < total_no_atoms; m++) {
-               if (atoms[m].x[k] < lowest)  lowest = atoms[m].x[k];
-               if (atoms[m].x[k] > highest) highest = atoms[m].x[k];
-           }
-           pbc[k] = lowest;
-           pbc[k+3] = highest;
-       }
-    }
-    else {
-        printf("Code only works for periodic systems with triclinic boxes");
-        exit(2);
-    }
-
-   }
-   else {
-       // Modified lines 176 - 201 Oct 5th 2010
-       if (TriclinicFlag == 0) {
-           for (k=0; k < 3; k++) {
-                 pbc[k+3] = pbc[k];
-                 pbc[k] = 0.0;
-           }
-       }
-       else {
-           sq_c = pbc[2]*pbc[2];
-           cos_alpha = cos(pbc[3]*3.14159265358979323846/180.0);
-           cos_gamma = cos(pbc[5]*3.14159265358979323846/180.0);
-           sin_gamma = sin(pbc[5]*3.14159265358979323846/180.0);
-           cos_beta =  cos(pbc[4]*3.14159265358979323846/180.0);
-           sin_beta =  sin(pbc[4]*3.14159265358979323846/180.0);
-           printf("pbc[3] %lf pbc[4] %lf pbc[5] %lf\n", pbc[3] ,pbc[4] ,pbc[5]);
-           printf("cos_alpha %lf cos_beta %lf cos_gamma %lf\n", cos_alpha ,cos_beta ,cos_gamma);
-           A = pbc[0];
-           B = pbc[1];
-           C = pbc[2];
-           
-           
-           pbc[0] = A;
-           pbc[1] = B*sin_gamma;
-           pbc[2] = sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma);
-           pbc[3] = B * cos_gamma; // This is xy SLTM
-           pbc[4] = C * cos_beta; // This is xz SLTM
-           pbc[5] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; // This is yz SLTM
-       }
-
-        
-      
-   }
-
-/* Close .car file */
-   
-   if (fclose(CarF) !=0) {
-      fprintf(stderr,"Error closing %s.car\n", rootname);
-      exit(1);
-   }
-}
-/* End ReadCarFile() */
diff --git a/tools/msi2lmp/src/ReadFrcFile.c b/tools/msi2lmp/src/ReadFrcFile.c
deleted file mode 100644
index 229f34b7fd..0000000000
--- a/tools/msi2lmp/src/ReadFrcFile.c
+++ /dev/null
@@ -1,88 +0,0 @@
-/*
-*   This routine reads the data from a .frc forcefield file and stores it in
-*   dynamically allocated memory. This allows for fast searches of the
-*   file.
-*
-*/
-
-#define FF_MAIN
-
-#include "Forcefield.h"
-#include "Msi2LMP2.h"
-
-void ReadFrcFile(void)
-{
-   extern void InitializeItems(void);
-   extern void SearchAndFill(struct FrcFieldItem *item);
-
-  /* Open Forcefield File */
-   if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) {
-      fprintf(stderr,"Cannot open %s\n", FrcFileName);
-      exit(2);
-   }
-   InitializeItems(); /* sets keywords, number of members and number of
-			 parameters for each structure */
-  /* allocate memory to and search and fill each structure */
-
-
-   SearchAndFill(&ff_atomtypes);
-   SearchAndFill(&equivalence);
-   SearchAndFill(&ff_vdw);
-   SearchAndFill(&ff_bond);
-   SearchAndFill(&ff_ang);
-   SearchAndFill(&ff_tor);
-   SearchAndFill(&ff_oop);
-   
-   if (forcefield != 1) {  /* Skip cross terms for class I */
-     SearchAndFill(&ff_bonbon);
-     SearchAndFill(&ff_bonang);
-     SearchAndFill(&ff_angtor);
-     SearchAndFill(&ff_angangtor);
-     SearchAndFill(&ff_endbontor);
-     SearchAndFill(&ff_midbontor);
-     SearchAndFill(&ff_bonbon13);
-     SearchAndFill(&ff_angang);
-   }
-   if (pflag > 1) { 
-
-     fprintf(stderr,"\n Item %s has %d entries\n",
-	     ff_atomtypes.keyword,ff_atomtypes.entries);
-     fprintf(stderr," Item %s has %d entries\n",
-	     equivalence.keyword,equivalence.entries);
-     fprintf(stderr," Item %s has %d entries\n",
-	     ff_vdw.keyword,ff_vdw.entries);
-     fprintf(stderr," Item %s has %d entries\n",
-	     ff_bond.keyword,ff_bond.entries);
-     fprintf(stderr," Item %s has %d entries\n",
-	     ff_ang.keyword,ff_ang.entries);
-     if (forcefield > 1) {
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_bonbon.keyword,ff_bonbon.entries);
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_bonang.keyword,ff_bonang.entries);
-     }
-     fprintf(stderr," Item %s has %d entries\n",
-	     ff_tor.keyword,ff_tor.entries);
-     if (forcefield > 1) {
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_angtor.keyword,ff_angtor.entries);
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_angangtor.keyword,ff_angangtor.entries);
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_endbontor.keyword,ff_endbontor.entries);
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_midbontor.keyword,ff_midbontor.entries);
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_bonbon13.keyword,ff_bonbon13.entries);
-     }
-     fprintf(stderr," Item %s has %d entries\n",
-	     ff_oop.keyword,ff_oop.entries);
-     if (forcefield > 1) {
-       fprintf(stderr," Item %s has %d entries\n",
-	       ff_angang.keyword,ff_angang.entries);
-     }
-     fprintf(stderr,"\n");
-   }
-   fclose(FrcF);
-}
-
diff --git a/tools/msi2lmp/src/ReadMdfFile.c b/tools/msi2lmp/src/ReadMdfFile.c
deleted file mode 100644
index b073105892..0000000000
--- a/tools/msi2lmp/src/ReadMdfFile.c
+++ /dev/null
@@ -1,425 +0,0 @@
-/******************************
-*
-*  This function opens the .mdf file and extracts connectivity information
-*  into the atoms Atom structure.  It also updates the charge from the .car
-*  file because the charge in the .mdf file has more significant figures.
-*
-*/
-
-#include "Msi2LMP2.h"
-
-/* Prototype for function to process a single atom
-   Returns int that flags end of data file */
-
-int get_molecule(char line[], int connect_col_no,
-		 int q_col_no, int *counter);
-
-/* Prototype for function that takes connectivty record as stated in
-   .mdf file and fills in any default values */
-void MakeConnectFullForm(int *counter);
-
-/* prototype for function to clean strange characters out of strings */
-
-void clean_string(char *);
-
-void ReadMdfFile(void)
-{
-   char line[MAX_LINE_LENGTH];	/* Temporary storage for reading lines */
-   char *col_no;		/* Pointer to column number stored as char */
-   char *col_name;		/* Pointer to column name */
-   int connect_col_no = 0;	/* Column number where connection info begins */
-   int q_col_no = 0;		/* Column number containg charge information */
-   int column_flag=0;		/* Flag for finding connect and q col no */
-   int atom_counter=0;		/* Keeps track of current atom number */
-   int p_flag = 1; 		/* return value from ProcessConnections() */
-
-   int i,j,k,kk,l,n,match,match2,status;
-   char *temp_string;
-   char *temp_residue;
-   char *temp_atom_name;
-   char *sptr;
-   char *molecule_name;
-   unsigned char at_end = 0;
-
-/* Open .mdf file for reading */
-
-
-   sprintf(line,"%s.mdf",rootname);
-   if (pflag > 0) fprintf(stderr," Reading mdf file: %s\n",line);
-   if ((MdfF = fopen(line,"r")) == NULL ) {
-      fprintf(stderr,"Cannot open %s\n",line);
-      exit(2);
-   }
-
-   while (!at_end) {
-
-     sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
-
-     if (sptr != NULL) {
-
-       clean_string(line);
-
-       if (strncmp(line,"#end",4) == 0) {
-	 at_end = 1;
-       }
-       else if (strncmp(line,"@column",7) == 0) {
-
-	 temp_string = strtok(line," ");
-	 col_no = strtok(NULL," ");
-	 col_name = strtok(NULL," ");
-	 if (strncmp(col_name,"charge",6) == 0) {
-	   if (strlen(col_name) < 8) {
-	     q_col_no = atoi(col_no);
-	   }
-	 }
-	 else if (strncmp(col_name,"connect",7) == 0) {
-	   connect_col_no = atoi(col_no);
-	 }
-       }
-       else if (strncmp(line,"@molecule",9) == 0) {
-	 temp_string = strtok(line," ");
-	 molecule_name = strtok(NULL," ");
-
-	 if ((q_col_no == 0) | (connect_col_no == 0)) {
-	   fprintf(stderr,"Unable to process molecule without knowing charge\n");
-	   fprintf(stderr,"and connections columns\n");
-	 }
-	 sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
-	 status = get_molecule(line,connect_col_no,q_col_no,&atom_counter);
-	 if (status == 0) {
-	   fprintf(stderr,"Trouble reading molecule - exiting\n");
-	 }
-       }
-       else {
-       }
-     }
-     else {
-       fprintf(stderr,"End of File found or error reading line\n");
-       at_end = 1;
-     }
-   }
-
-   /* Next build list of residues for each molecule This will
-      facilitate assigning connections numbers as well as figuring
-      out bonds, angles, etc.  This first loop just figures out the
-      number of residues in each molecule and allocates memory to
-      store information for each residue. The second loop fills
-      in starting and ending atom positions for each residue
-   */
-
-   temp_string = calloc(16,sizeof(char));
-   temp_string[15] = '\0';
-
-   for (n=0; n < no_molecules; n++) {
-     molecule[n].no_residues = 1;
-
-     strncpy(temp_string,atoms[molecule[n].start].residue_string,16);
-     for (i=molecule[n].start+1; i < molecule[n].end; i++) {
-       if (strncmp(temp_string,atoms[i].residue_string,16) != 0) {
-	 molecule[n].no_residues++;
-	 strncpy(temp_string,atoms[i].residue_string,16);
-       }
-     }
-
-     molecule[n].residue = (struct ResidueList *) 
-       calloc(molecule[n].no_residues, sizeof(struct ResidueList));
-
-     if (molecule[n].residue == NULL) {
-       fprintf(stderr,"Unable to allocate memory for residue list - molecule %d\n",
-	      n);
-       exit(1);
-     }
-   }
-   for (n=0; n < no_molecules; n++) {
-     j = 0;
-     strncpy(molecule[n].residue[j].name,
-	atoms[molecule[n].start].residue_string,16);
-
-     molecule[n].residue[j].start = molecule[n].start;
-     for (i=molecule[n].start+1; i < molecule[n].end; i++) {
-       if (strncmp(molecule[n].residue[j].name,
-		  atoms[i].residue_string,16) != 0) {
-	
-	 molecule[n].residue[j].end = i;
-	 molecule[n].residue[++j].start = i;
-	 strncpy(molecule[n].residue[j].name,atoms[i].residue_string,16);
-       }
-     }
-     molecule[n].residue[j].end = molecule[n].end;
-       /*
-       fprintf(stderr,"Molecule %d has %d residues",n,molecule[n].no_residues);
-       for (i=0; i < molecule[n].no_residues; i++) {
-	 fprintf(stderr," %s",molecule[n].residue[i].name);
-       }
-       fprintf(stderr,"\n");
-       for (i=molecule[n].start; i < molecule[n].end; i++) {
-	 fprintf(stderr," atom %d residue %s\n",i,atoms[i].residue_string);
-       }
-       fprintf(stderr," residue %s start %d end %d\n",molecule[n].residue[i].name,
-	molecule[n].residue[i].start,molecule[n].residue[i].end);
-       }
-       */
-   }
-
-   /* Assign atom names in connections[] to corresponding atom numbers */
-
-   for (n=0; n < no_molecules; n++) {
-     for (j=0; j < molecule[n].no_residues; j++) {
-       for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
-	    i++) {
-	 for (l=0; l < atoms[i].no_connect; l++) {
-	   strncpy(temp_string,atoms[i].connections[l],16);
-	   temp_residue = strtok(temp_string,":");
-	   temp_atom_name = strtok(NULL,"%");
-
-	   if (strcmp(temp_residue,molecule[n].residue[j].name) == 0) {
-
-	     /* atom and connection are part of same residue
-	        Search names on just that residue            */
-
-	     k = molecule[n].residue[j].start;
-	     match = 0;
-	     while (!match && (k < molecule[n].residue[j].end)) {
-	       if (strcmp(atoms[k].name,temp_atom_name) == 0) {
-		 atoms[i].conn_no[l] = k;
-		 match = 1;
-	       }
-	       else
-		 k++;
-	     }
-	     if (match == 0) {
-	       fprintf(stderr,"Unable to resolve atom number of atom %d conn %d string %s:%s\n Something is wrong in the MDF file\n",
-		      i,l,temp_residue,temp_atom_name);
-	       exit(1);
-	     }
-	   }
-	   else {
-
-	     /* atom and connection are on different residues
-	        First find the residue that the connection is
-		on then loop over its atoms
-	     */
-
-	     k=0;
-	     match = 0;
-	     while (!match && (k < molecule[n].no_residues)) {
-	       if (strcmp(temp_residue,molecule[n].residue[k].name) == 0) {
-		 kk = molecule[n].residue[k].start;
-		 match2 = 0;
-		 while (!match2 && (kk < molecule[n].residue[k].end)) {
-		   if (strcmp(atoms[kk].name,temp_atom_name) == 0) {
-		     atoms[i].conn_no[l] = kk;
-		     match2 = 1;
-		   }
-		   else
-		     kk++;
-		 }
-		 if (match2 == 0) {
-		   fprintf(stderr,"Unable to resolve atom number of atom %d conn %d string %s\n Something is wrong in the MDF file\n",
-			  i,l,atoms[i].connections[l]);
-		   exit(1);
-		 }
-		 match = 1;
-	       }
-	       else
-		 k++;
-	     }
-	     if (match == 0) {
-	       fprintf(stderr,"Unable to find residue associated with conn %d %s on atom %d\n Something is wrong in the MDF file\n", l,atoms[i].connections[l],i);
-	       exit(1);
-	     }
-	   } /* end if */
-	 } /* l - loop over connections on atom i */
-	 
-       } /* i - loop on atoms in residue j molecule n */
-       
-     } /* j - loop on residues in molecule n */
-     
-   } /* n - loop over molecules */
-
-   free(temp_string);
-   /*
-   for (n=0; n < no_molecules; n++) {
-
-   fprintf(stderr,"Molecule %d has %d residues\n",n,molecule[n].no_residues);
-     for (j=0; j < molecule[n].no_residues; j++) {
-       fprintf(stderr," Residue %d named %s\n",j,molecule[n].residue[j].name);
-       for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
-	    i++) {
-	    fprintf(stderr,"  Atom %d type %s connected to ",i,atoms[i].potential);
-	 for (l=0; l < atoms[i].no_connect; l++) fprintf(stderr," %d ",
-	 atoms[i].conn_no[l]);
-	 fprintf(stderr,"\n");
-       }
-     }
-   }
-
-*/
-
-/* Close .mdf file */
-
-   if (fclose(MdfF) !=0) {
-     printf("Error closing %s.car\n", rootname);
-     exit(1);
-   }
-   
-} /* End ReadMdfFile function */
-
-/*--------------------- get_molecule Function-----------------------*/
-
-int get_molecule(char *line, int connect_col_no, int q_col_no,
-		 int *counter)
-{
-  char *cur_field;	/* For storing current string token */
-  int i; 		/* Used in loop counters */
-  int connect_no;      /* Connection number within atom */
-  int r_val = 1;	/* Return value.  1 = successful
-					  0 = EOF encountered */
- /* Loop over atoms */
-
-  /* blank line signals end of molecule*/
-  while(!blank_line(fgets(line,MAX_LINE_LENGTH,MdfF))) {
-    /*  while(strlen(fgets(line,MAX_LINE_LENGTH,MdfF)) > 2) { */
-
-      clean_string(line);
-
-    /* Get atom name */
-    cur_field = strtok(line,":");
-    sscanf(cur_field, "%s", atoms[*counter].residue_string);
-    cur_field = strtok(NULL," "); 
-    /* Compare atom name with that in .car file */
-    if (strcmp(atoms[*counter].name, cur_field)) {
-      fprintf(stderr,"Names %s from .car file and %s from .mdf file do not match\n",
-	      atoms[*counter].name, cur_field);
-      fprintf(stderr,"counter = %d\n",*counter);
-      fprintf(stderr,"Program Terminating\n");
-      exit(4);
-    }
-
-  /* Skip unwanted fields until charge column, then update charge */
-    
-    for (i=1; i < q_col_no; i++) strtok(NULL," ");
-    cur_field = strtok(NULL, " ");
-    atoms[*counter].q = atof(cur_field);
-
-  /* Continue skipping unwanted fields until connectivity records begin */
-
-    for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL," ");
-
-   /* Process connections */
-
-    connect_no = 0; /* reset connections counter */
-    while ((cur_field = strtok(NULL," ")) && (connect_no < MAX_CONNECTIONS)) {
-      sscanf(cur_field, "%s", atoms[*counter].connections[connect_no++]);
-    }
-    atoms[*counter].no_connect = connect_no;
-    MakeConnectFullForm(counter);
-    (*counter)++;
-
-   } /* End atom processing loop */
-
-   return r_val;
-
-} /* End get_molecule function */
-
-
-
- /*------------------------MakeConnectFullForm Function--------------------*/
-
-void MakeConnectFullForm(int *counter) {
-
-  /* This function processes the connection names after all connections
-   for an atom have been read in.
-   It replaces any short forms that use implied default values
-   with the full form connectivity record */
-
-   int i;		/* Counter for character array */
-   int j;		/* loop counter */
-   char tempname[MAX_STRING];   /* name of connection */
-   char tempcell[10];   /* Values from connectivity record */
-   char tempsym[5];              /* " " */
-   char tempbo[6];               /* " " */
-   char *charptr;
-
-   for ( j = 0; j < atoms[*counter].no_connect; j++) {
-  /* If not full name, make name full */
-     if (strchr(atoms[*counter].connections[j],':') == NULL) {
-         strcpy(tempname,atoms[*counter].residue_string);
-	 strcat(tempname,":");
-         strcat(tempname,
-		atoms[*counter].connections[j]);
-         sscanf(tempname, "%s",
-		atoms[*counter].connections[j]);
-     }
-     else
-       sscanf(atoms[*counter].connections[j], "%s", tempname);
-     /* Set cell variables */
-     
-     i=0;
-     charptr = (strchr(tempname,'%'));
-     if (charptr != NULL) {
-       while ( *charptr!='#' && *charptr!='/' && *charptr!='\000')
-         tempcell[i++] = *(charptr++);
-       tempcell[i] = '\000';
-     }
-     else
-       strcpy(tempcell, "%000");
-
-  /* Set symmetry variables
-	-- If not 1, cannot handle at this time */
-
-   i = 0;
-   charptr = (strchr(tempname,'#'));
-   if (charptr != NULL)  {
-     while (*charptr != '/' && *charptr !='\000') {
-       tempsym[i++] = *(charptr++);
-          if ((i==2) && (tempsym[1] != '1')) {
-	    fprintf(stderr,"Msi2LMP is not equipped to handle symmetry operations\n");
-	    exit(5);
-          }
-       }
-     tempsym[i] = '\000';
-   }
-   else
-     strcpy(tempsym, "#1");
-
-  /* Set bond order and record in data structure */
-
-   i = 0;
-   charptr = strchr(tempname,'/');
-   if (charptr != NULL) {
-      charptr++;
-      while (*charptr != '\000')
-	tempbo[i++] = *(charptr++);
-      tempbo[i] = '\000';
-   }
-   else
-     strcpy(tempbo, "1.0");
-
-   atoms[*counter].bond_order[j] = atof(tempbo);
-
-/* Build connection name and store in atoms data structure */
-
-    strtok( tempname, "%#/");
-    strcat( tempname, tempcell);
-    strcat( tempname, tempsym);
-    strcat( tempname, "/");
-    strcat( tempname, tempbo);
-    if (strlen(tempname) > 25) fprintf(stderr,"tempname overrun %s\n",tempname);
-    sscanf( tempname, "%s", atoms[*counter].connections[j]);
-   }/*End for loop*/
-}/* End function MakeNameLong
-*/
-
-void clean_string(char *string) {
-  int i,n;
-  short k;
-
-  n = strlen(string);
-  for (i=0; i < n; i++) {
-    k = (short)string[i];
-    if ((k<32) | (k>127)) string[i] = '\0';
-  }
-}
-
-
diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c
deleted file mode 100644
index c617eac721..0000000000
--- a/tools/msi2lmp/src/SearchAndFill.c
+++ /dev/null
@@ -1,218 +0,0 @@
-/****************************
-*
-* This function first allocates memory to the forcefield item
-* structures and then reads parameters from the forcefield file into the
-* allocated memory
-*
-*/
-
-#include "Forcefield.h"
-#include "Msi2LMP2.h"
-
-unsigned char string_match(char *,char *);
-
-void SearchAndFill(struct FrcFieldItem *item)
-{
-   int i,j;  /* counters */
-   int got_it = 0;
-   int ctr = 0;
-   long file_pos;
-   char line[MAX_LINE] = "empty";
-   char *charptr,*status;
-   extern FILE *FrcF;
-
-
-   /***********************ALLOCATE MEMORY FOR STRUCTURE ********************/
-
-   /* Read and discard lines until keyword is found */
-
-   rewind(FrcF);
-   while ((got_it == 0)) {
-     status = fgets( line, MAX_LINE, FrcF );
-     if (status == NULL) {
-       fprintf(stderr," Unable to find forcefield keyword %s\n",item->keyword);
-       fprintf(stderr," Check consistency of forcefield name and class \n");
-       fprintf(stderr," Exiting....\n");
-       exit(1);
-     }
-     if (line[0] == '#') {
-       if (string_match(strtok(line," '\t'("),item->keyword)) got_it = 1;
-     }
-     /*     if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */
-   }
-
-   file_pos = ftell(FrcF);
-
-   /* Count the number of lines until next item is found */
-
-   while( strncmp(fgets(line,MAX_LINE,FrcF), "#", 1) != 0 )
-     ctr++;
-
-   /* Allocate the memory using calloc */
-
-   item->data = calloc(ctr, sizeof(struct FrcFieldData));
-
-   if (item->data == NULL) {
-     fprintf(stderr,"Could not allocate memory to %s\n", item->keyword);
-     exit(2);
-   }
-
-   /********************FILL PARAMETERS AND EQUIVALENCES ********************/
-
-   /* Read lines until keyword is found */
-
-   fseek(FrcF,file_pos,SEEK_SET);
-   strcpy(line,"empty");
-
-   /* Read lines until data starts (when !--- is found) */
-
-   ctr = 0;
-   while ( strncmp(line,"!---", 4) != 0 ) {
-      fgets(line, MAX_LINE, FrcF);
-   }
-
-   /* Get first line of data that isn't commented out */
-
-   fgets(line, MAX_LINE, FrcF); 
-   while (strncmp(line,"!",1) == 0) {
-     fgets( line, MAX_LINE, FrcF);
-   }
-
-   /* Read data into structure */
-
-   while( strncmp( line, "#", 1 ) != 0 ) {
-
-     float version;
-     int reference,replace;
-     char atom_types[5][5];
-     double parameters[8];
-
-     /* version number and reference number */
-
-     version = atof(strtok(line, " "));
-     reference = atoi(strtok(NULL, " "));
-
-     /* equivalences */
-
-     for(i = 0; i < item->number_of_members; i++ ) {
-       sscanf(strtok(NULL, " "), "%s", atom_types[i]);
-     }
-
-     /* parameters -- Because of symmetrical terms, bonang, angtor, and
-	endbontor have to be treated carefully */
-
-     for( i = 0; i < item->number_of_parameters; i++ ) {
-       charptr = strtok(NULL, " ");
-       if(charptr == NULL) {
-	 for ( j = i; j < item->number_of_parameters; j++ )
-	   parameters[j] = parameters[j-i];
-	 break;
-       }
-       else {
-	 parameters[i] = atof(charptr);
-       }
-     }
-     /* Search for matching sets of atom types.
-	If found and the version number is greater, substitute 
-	the current set of parameters in place of the found set. 
-	Otherwise, add the current set of parameters to the 
-	list. 
-     */
-     replace = ctr;
-     for (j=0; j < ctr; j++) {
-	 
-       int k=0;
-       int match = 1;
-       while (match && (k < item->number_of_members)) {
-	 if (strncmp(item->data[j].ff_types[k],atom_types[k],5) == 0)
-	   k++;
-	 else
-	   match = 0;
-       }
-       if (match == 1) {
-	 replace = j;
-	 break;
-       }
-     }
-     if (replace != ctr) {
-       if (version > item->data[replace].ver) { 
-
-	 if (pflag > 1) {
-	   fprintf(stderr," Using higher version of parameters for");
-	   fprintf(stderr," %s  ",item->keyword);
-	   for (i=0; i < item->number_of_members; i++) 
-	     fprintf(stderr,"%s ",atom_types[i]);
-	   fprintf(stderr," version %3.2f\n",version);
-	 }
-							     
-	 item->data[replace].ver = version;
-	 item->data[replace].ref = reference;
-	 for (i=0; i < item->number_of_members; i++) {
-	   strncpy(item->data[replace].ff_types[i],atom_types[i],5);
-	 }
-	 for (i=0; i < item->number_of_parameters; i++) {
-	   item->data[replace].ff_param[i] = parameters[i];
-	 }
-       }
-       else {
-	 if (pflag > 1) {
-	   fprintf(stderr," Using higher version of parameters for");
-	   fprintf(stderr," %s  ",item->keyword);
-	   for (i=0; i < item->number_of_members; i++) 
-	     fprintf(stderr,"%s ",item->data[replace].ff_types[i]);
-	   fprintf(stderr," version %3.2f\n",item->data[replace].ver);
-	 }
-       }
-     }
-     else {
-       item->data[ctr].ver = version;
-       item->data[ctr].ref = reference;
-       for (i=0; i < item->number_of_members; i++) {
-	 strncpy(item->data[ctr].ff_types[i],atom_types[i],5);
-       }
-       for (i=0; i < item->number_of_parameters; i++) {
-	 item->data[ctr].ff_param[i] = parameters[i];
-       }
-       ctr++;
-     }
-     fgets( line, MAX_LINE, FrcF);
-     /*if blank line encountered, get next */
-     while((blank_line(line)) ||
-	   (strncmp(line,"!",1) == 0)) {
-       fgets( line, MAX_LINE, FrcF);
-     }
-   }
-   item->entries = ctr; 
-
-   /*Debugging
-     fprintf(stderr,"\n%s\n", item->keyword);
-     for(i=0;inumber_of_members;j++)
-     fprintf(stderr,"%3s ", item->data[i].ff_equiv[j]);
-     fprintf(stderr,"     ");
-     for(j=0;jnumber_of_parameters;j++)
-     fprintf(stderr,"%10.5f ",item->data[i].ff_param[j]);
-     fprintf(stderr,"\n");
-     }
-   */
-}
-
-unsigned char string_match(char *string1,char *string2)
-{
-  int len1,len2;
-
-  len1 = strlen(string1);
-  len2 = strlen(string2);
-
-  if (len1 != len2) {
-    return 0;
-  }
-  else {
-    if (strncmp(string1,string2,len1) == 0) {
-      return 1;
-    }
-    else { 
-      return 0;
-    }
-  }
-}
diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c
deleted file mode 100644
index cca6db09d8..0000000000
--- a/tools/msi2lmp/src/WriteDataFile.c
+++ /dev/null
@@ -1,316 +0,0 @@
-/*
-*  This function creates and writes the data file to be used with LAMMPS
-*/
-
-#include "Msi2LMP2.h"
-#include "Forcefield.h"
-
-void WriteDataFile(FILE *DatF,char *nameroot,int forcefield)
-{
-   int i,j,k,m;
-   char line[MAX_LINE_LENGTH];
-
-   if (forcefield == 1) total_no_angle_angles = 0;
-
-   fprintf(DatF, "LAMMPS data file for %s\n\n", nameroot);
-   fprintf(DatF, " %6d atoms\n", total_no_atoms);
-   fprintf(DatF, " %6d bonds\n", total_no_bonds);
-   fprintf(DatF, " %6d angles\n",total_no_angles);
-   fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
-   fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
-   fprintf(DatF, "\n");
-
-
-   fprintf(DatF, " %3d atom types\n", no_atom_types);
-   if (no_bond_types > 0)
-     fprintf(DatF, " %3d bond types\n", no_bond_types);
-   if (no_angle_types> 0)
-     fprintf(DatF, " %3d angle types\n", no_angle_types);
-   if (no_dihedral_types > 0) fprintf  (DatF," %3d dihedral types\n",
-					no_dihedral_types);
-   if (forcefield > 1) {
-     if ((no_oop_types + no_angleangle_types) > 0)
-       fprintf  (DatF, " %3d improper types\n", 
-		 no_oop_types + no_angleangle_types);
-   }
-   else {
-     if (no_oop_types > 0)
-       fprintf  (DatF, " %3d improper types\n", no_oop_types);
-   }
-   
-   
-   fprintf(DatF, "\n");
-   fprintf(DatF, " %15.9f %15.9f xlo xhi\n", 0.0, pbc[0]);
-   fprintf(DatF, " %15.9f %15.9f ylo yhi\n", 0.0, pbc[1]);
-   fprintf(DatF, " %15.9f %15.9f zlo zhi\n", 0.0, pbc[2]);
-   fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n", pbc[3], pbc[4], pbc[5]);
-   
-
-   /* MASSES */
-
-
-   fprintf(DatF, "\nMasses\n\n");
-   for(k=0; k < no_atom_types; k++)
-     fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
-   fprintf(DatF, "\n");
-
-
-   /* COEFFICIENTS */
-
-   fprintf(DatF,"Nonbond Coeffs\n\n");
-   for (i=0; i < no_atom_types; i++) {
-     fprintf(DatF, " %3i ", i+1);
-     for ( j = 0; j < 2; j++)
-       fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
-     fprintf(DatF, "\n");
-   }
-   fprintf(DatF, "\n");
-
-   if (no_bond_types > 0) {
-     if (forcefield == 1) m = 2;
-     if (forcefield == 2) m = 4;
-
-     fprintf(DatF,"Bond Coeffs\n\n");
-     for (i=0; i < no_bond_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	 fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-
-   if (no_angle_types > 0) {
-
-     if (forcefield == 1) m = 2;
-     if (forcefield == 2) m = 4;
-
-     fprintf(DatF,"Angle Coeffs\n\n");
-     for (i=0; i < no_angle_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	
-	 fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-
-   if (no_dihedral_types > 0) {
-     if (forcefield == 1) m = 3;
-     if (forcefield == 2) m = 6;
-
-     fprintf(DatF,"Dihedral Coeffs\n\n");
-     for (i=0; i < no_dihedral_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	 fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-   if (forcefield == 1) {
-     if (no_oop_types > 0) {
-       fprintf(DatF,"Improper Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-   else if (forcefield == 2) {
-     if ((no_oop_types + no_angleangle_types) > 0) {
-       fprintf(DatF,"Improper Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 2; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       for (i=0; i < no_angleangle_types; i++) {
-	 fprintf(DatF, "%3i ", i+no_oop_types+1);
-	 for ( j = 0; j < 2; j++)
-	   fprintf(DatF, "%10.4f ", 0.0);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-   if (forcefield == 2) {
-
-     if (no_angle_types > 0) {
-       fprintf(DatF,"BondBond Coeffs\n\n");
-       for (i=0; i < no_angle_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"BondAngle Coeffs\n\n");
-
-       for (i=0; i < no_angle_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 4; j++)
-	   fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-
-     if ((no_oop_types+no_angleangle_types) > 0) {
-       fprintf(DatF,"AngleAngle Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 6; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
-	 fprintf(DatF, "\n");
-       }
-       for (i=0; i < no_angleangle_types; i++) {
-	 fprintf(DatF, "%3i ", i+no_oop_types+1);
-	 for ( j = 0; j < 6; j++)
-	   fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-
-     if (no_dihedral_types > 0) {
-       fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF,"%10.4f ", 
-		   dihedraltypes[i].angleangledihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"EndBondTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%i ", i+1);
-	 for ( j = 0; j < 8; j++)
-	   fprintf(DatF, "%10.4f ", 
-		   dihedraltypes[i].endbonddihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 4; j++)
-	   fprintf(DatF,"%10.4f ", 
-		   dihedraltypes[i].midbonddihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-
-       fprintf(DatF,"BondBond13 Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ",
-		   dihedraltypes[i].bond13_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"AngleTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 8; j++)
-	   fprintf(DatF, "%10.4f ",
-		   dihedraltypes[i].angledihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-
-   /*--------------------------------------------------------------------*/
-
-   /* ATOMS */
-
-   fprintf(DatF, "Atoms\n\n");
-   for(k=0; k < total_no_atoms; k++) {
-      fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n",
-              k+1,
-              atoms[k].molecule,
-	      atoms[k].type+1,
-              atoms[k].q,
-              atoms[k].x[0],
-	      atoms[k].x[1],
-              atoms[k].x[2]);
-   }
-   fprintf(DatF, "\n");
-
-   /***** BONDS *****/
-
-   if (total_no_bonds > 0) {
-     fprintf(DatF, "Bonds\n\n");
-     for(k=0; k < total_no_bonds; k++)
-       fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
-	       bonds[k].type+1,
-	       bonds[k].members[0]+1,
-	       bonds[k].members[1]+1);
-     fprintf(DatF,"\n");
-   }
-
-   /***** ANGLES *****/
-
-   if (total_no_angles > 0) {
-     fprintf(DatF, "Angles\n\n");
-     for(k=0; k < total_no_angles; k++)
-       fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
-	       angles[k].type+1,
-	       angles[k].members[0]+1,
-	       angles[k].members[1]+1,
-	       angles[k].members[2]+1);
-     fprintf(DatF, "\n");
-   }
-
-
-   /***** TORSIONS *****/
-
-   if (total_no_dihedrals > 0)   {
-      fprintf(DatF,"Dihedrals\n\n");
-      for(k=0; k < total_no_dihedrals; k++)
-	fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
-		dihedrals[k].type+1,
-		dihedrals[k].members[0]+1,
-		dihedrals[k].members[1]+1,
-		dihedrals[k].members[2]+1,
-		dihedrals[k].members[3]+1);
-      fprintf(DatF, "\n");
-   }
-
-   /***** OUT-OF-PLANES *****/
-
-   if (total_no_oops+total_no_angle_angles > 0) {
-     fprintf(DatF,"Impropers\n\n");
-     for (k=0; k < total_no_oops; k++)
-       fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
-	       oops[k].type+1,
-	       oops[k].members[0]+1,
-	       oops[k].members[1]+1,
-	       oops[k].members[2]+1,
-	       oops[k].members[3]+1);
-     if (forcefield == 2) {
-       for (k=0; k < total_no_angle_angles; k++)
-	 fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
-		 angleangles[k].type+no_oop_types+1,
-		 angleangles[k].members[0]+1,
-		 angleangles[k].members[1]+1,
-		 angleangles[k].members[2]+1,
-		 angleangles[k].members[3]+1);
-     }
-     fprintf(DatF, "\n");
-   }
-
-}
diff --git a/tools/msi2lmp/src/WriteDataFile01.c b/tools/msi2lmp/src/WriteDataFile01.c
deleted file mode 100644
index 7d09bf8c8b..0000000000
--- a/tools/msi2lmp/src/WriteDataFile01.c
+++ /dev/null
@@ -1,332 +0,0 @@
-/*
-*  This function creates and writes the data file to be used with LAMMPS
-*/
-
-#include "Msi2LMP2.h"
-#include "Forcefield.h"
-
-void WriteDataFile01(char *nameroot,int forcefield)
-{
-   int i,j,k,m;
-   char line[MAX_LINE_LENGTH];
-   FILE *DatF;
-
-/* Open data file */
-
-   sprintf(line,"%s.lammps01",rootname);
-   if (pflag > 0) fprintf(stderr," Writing LAMMPS 2001 data file: %s\n",line);
-   if( (DatF = fopen(line,"w")) == NULL ) {
-      fprintf(stderr,"Cannot open %s\n",line);
-      exit(2);
-   }
-
-
-
-   if (forcefield == 1) total_no_angle_angles = 0;
-
-   fprintf(DatF, "LAMMPS data file for %s\n\n", nameroot);
-   fprintf(DatF, " %6d atoms\n", total_no_atoms);
-   fprintf(DatF, " %6d bonds\n", total_no_bonds);
-   fprintf(DatF, " %6d angles\n",total_no_angles);
-   fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
-   fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
-   fprintf(DatF, "\n");
-
-
-   fprintf(DatF, " %3d atom types\n", no_atom_types);
-   if (no_bond_types > 0)
-     fprintf(DatF, " %3d bond types\n", no_bond_types);
-   if (no_angle_types> 0)
-     fprintf(DatF, " %3d angle types\n", no_angle_types);
-   if (no_dihedral_types > 0) fprintf  (DatF," %3d dihedral types\n",
-					no_dihedral_types);
-   if (forcefield > 1) {
-     if ((no_oop_types + no_angleangle_types) > 0)
-       fprintf  (DatF, " %3d improper types\n", 
-		 no_oop_types + no_angleangle_types);
-   }
-   else {
-     if (no_oop_types > 0)
-       fprintf  (DatF, " %3d improper types\n", no_oop_types);
-   }
-
-   fprintf(DatF, "\n");
-   fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]);
-   fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]);
-   fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]);
-
-   /* MASSES */
-
-
-   fprintf(DatF, "\nMasses\n\n");
-   for(k=0; k < no_atom_types; k++)
-     fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
-   fprintf(DatF, "\n");
-
-
-   /* COEFFICIENTS */
-
-   fprintf(DatF,"Nonbond Coeffs\n\n");
-   for (i=0; i < no_atom_types; i++) {
-     fprintf(DatF, " %3i ", i+1);
-     for ( j = 0; j < 2; j++)
-       fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
-     fprintf(DatF, "\n");
-   }
-   fprintf(DatF, "\n");
-
-   if (no_bond_types > 0) {
-     if (forcefield == 1) m = 2;
-     if (forcefield == 2) m = 4;
-
-     fprintf(DatF,"Bond Coeffs\n\n");
-     for (i=0; i < no_bond_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	 fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-
-   if (no_angle_types > 0) {
-
-     if (forcefield == 1) m = 2;
-     if (forcefield == 2) m = 4;
-
-     fprintf(DatF,"Angle Coeffs\n\n");
-     for (i=0; i < no_angle_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	
-	 fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-
-   if (no_dihedral_types > 0) {
-     if (forcefield == 1) m = 3;
-     if (forcefield == 2) m = 6;
-
-     fprintf(DatF,"Dihedral Coeffs\n\n");
-     for (i=0; i < no_dihedral_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	 fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-   if (forcefield == 1) {
-     if (no_oop_types > 0) {
-       fprintf(DatF,"Improper Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-   else if (forcefield == 2) {
-     if ((no_oop_types + no_angleangle_types) > 0) {
-       fprintf(DatF,"Improper Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 2; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       for (i=0; i < no_angleangle_types; i++) {
-	 fprintf(DatF, "%3i ", i+no_oop_types+1);
-	 for ( j = 0; j < 2; j++)
-	   fprintf(DatF, "%10.4f ", 0.0);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-   if (forcefield == 2) {
-
-     if (no_angle_types > 0) {
-       fprintf(DatF,"BondBond Coeffs\n\n");
-       for (i=0; i < no_angle_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"BondAngle Coeffs\n\n");
-
-       for (i=0; i < no_angle_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 4; j++)
-	   fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-
-     if ((no_oop_types+no_angleangle_types) > 0) {
-       fprintf(DatF,"AngleAngle Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 6; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
-	 fprintf(DatF, "\n");
-       }
-       for (i=0; i < no_angleangle_types; i++) {
-	 fprintf(DatF, "%3i ", i+no_oop_types+1);
-	 for ( j = 0; j < 6; j++)
-	   fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-
-     if (no_dihedral_types > 0) {
-       fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF,"%10.4f ", 
-		   dihedraltypes[i].angleangledihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"EndBondTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%i ", i+1);
-	 for ( j = 0; j < 8; j++)
-	   fprintf(DatF, "%10.4f ", 
-		   dihedraltypes[i].endbonddihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 4; j++)
-	   fprintf(DatF,"%10.4f ", 
-		   dihedraltypes[i].midbonddihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-
-       fprintf(DatF,"BondBond13 Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ",
-		   dihedraltypes[i].bond13_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"AngleTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 8; j++)
-	   fprintf(DatF, "%10.4f ",
-		   dihedraltypes[i].angledihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-
-   /*--------------------------------------------------------------------*/
-
-   /* ATOMS */
-
-   fprintf(DatF, "Atoms\n\n");
-   for(k=0; k < total_no_atoms; k++) {
-      fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n",
-              k+1,
-              atoms[k].molecule,
-	      atoms[k].type+1,
-              atoms[k].q,
-              atoms[k].x[0],
-	      atoms[k].x[1],
-              atoms[k].x[2]);
-   }
-   fprintf(DatF, "\n");
-
-   /***** BONDS *****/
-
-   if (total_no_bonds > 0) {
-     fprintf(DatF, "Bonds\n\n");
-     for(k=0; k < total_no_bonds; k++)
-       fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
-	       bonds[k].type+1,
-	       bonds[k].members[0]+1,
-	       bonds[k].members[1]+1);
-     fprintf(DatF,"\n");
-   }
-
-   /***** ANGLES *****/
-
-   if (total_no_angles > 0) {
-     fprintf(DatF, "Angles\n\n");
-     for(k=0; k < total_no_angles; k++)
-       fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
-	       angles[k].type+1,
-	       angles[k].members[0]+1,
-	       angles[k].members[1]+1,
-	       angles[k].members[2]+1);
-     fprintf(DatF, "\n");
-   }
-
-
-   /***** TORSIONS *****/
-
-   if (total_no_dihedrals > 0)   {
-      fprintf(DatF,"Dihedrals\n\n");
-      for(k=0; k < total_no_dihedrals; k++)
-	fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
-		dihedrals[k].type+1,
-		dihedrals[k].members[0]+1,
-		dihedrals[k].members[1]+1,
-		dihedrals[k].members[2]+1,
-		dihedrals[k].members[3]+1);
-      fprintf(DatF, "\n");
-   }
-
-   /***** OUT-OF-PLANES *****/
-
-   if (total_no_oops+total_no_angle_angles > 0) {
-     fprintf(DatF,"Impropers\n\n");
-     for (k=0; k < total_no_oops; k++)
-       fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
-	       oops[k].type+1,
-	       oops[k].members[0]+1,
-	       oops[k].members[1]+1,
-	       oops[k].members[2]+1,
-	       oops[k].members[3]+1);
-     if (forcefield == 2) {
-       for (k=0; k < total_no_angle_angles; k++)
-	 fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
-		 angleangles[k].type+no_oop_types+1,
-		 angleangles[k].members[0]+1,
-		 angleangles[k].members[1]+1,
-		 angleangles[k].members[2]+1,
-		 angleangles[k].members[3]+1);
-     }
-     fprintf(DatF, "\n");
-   }
-
-/* Close data file */
-
-   if (fclose(DatF) !=0) {
-      fprintf(stderr,"Error closing %s.lammps01\n", rootname);
-      exit(1);
-   }
-
-}
diff --git a/tools/msi2lmp/src/WriteDataFile05.c b/tools/msi2lmp/src/WriteDataFile05.c
deleted file mode 100644
index 504314e12b..0000000000
--- a/tools/msi2lmp/src/WriteDataFile05.c
+++ /dev/null
@@ -1,352 +0,0 @@
-/*
-*  This function creates and writes the data file to be used with LAMMPS
-*/
-
-#include "Msi2LMP2.h"
-#include "Forcefield.h"
-
-void WriteDataFile05(char *nameroot,int forcefield)
-{
-   int i,j,k,m;
-   char line[MAX_LINE_LENGTH];
-   FILE *DatF;
-
-/* Open data file */
-
-   sprintf(line,"%s.lammps05",rootname);
-   if (pflag > 0) fprintf(stderr," Writing LAMMPS 2005 data file: %s\n",line);
-   if( (DatF = fopen(line,"w")) == NULL ) {
-      fprintf(stderr,"Cannot open %s\n",line);
-      exit(2);
-   }
-
-
-
-   if (forcefield == 1) total_no_angle_angles = 0;
-
-   fprintf(DatF, "LAMMPS 2005 data file for %s\n\n", nameroot);
-   fprintf(DatF, " %6d atoms\n", total_no_atoms);
-   fprintf(DatF, " %6d bonds\n", total_no_bonds);
-   fprintf(DatF, " %6d angles\n",total_no_angles);
-   fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
-   fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
-   fprintf(DatF, "\n");
-
-
-   fprintf(DatF, " %3d atom types\n", no_atom_types);
-   if (no_bond_types > 0)
-     fprintf(DatF, " %3d bond types\n", no_bond_types);
-   if (no_angle_types> 0)
-     fprintf(DatF, " %3d angle types\n", no_angle_types);
-   if (no_dihedral_types > 0) fprintf  (DatF," %3d dihedral types\n",
-					no_dihedral_types);
-   if (forcefield > 1) {
-     if ((no_oop_types + no_angleangle_types) > 0)
-       fprintf  (DatF, " %3d improper types\n", 
-		 no_oop_types + no_angleangle_types);
-   }
-   else {
-     if (no_oop_types > 0)
-       fprintf  (DatF, " %3d improper types\n", no_oop_types);
-   }
-	
-	
-	// Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68
-   
-    if (TriclinicFlag == 0) {
-        fprintf(DatF, "\n");
-        fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]);
-        fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]);
-        fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]);
-    }
-    else {
-        fprintf(DatF, "\n");
-        fprintf(DatF, " %15.9f %15.9f xlo xhi\n", 0.0, pbc[0]);
-        fprintf(DatF, " %15.9f %15.9f ylo yhi\n", 0.0, pbc[1]);
-        fprintf(DatF, " %15.9f %15.9f zlo zhi\n", 0.0, pbc[2]);
-        fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n", pbc[3], pbc[4], pbc[5]);	
-    }
-	
-	
-   /* MASSES */
-
-
-   fprintf(DatF, "\nMasses\n\n");
-   for(k=0; k < no_atom_types; k++)
-     fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
-   fprintf(DatF, "\n");
-
-
-   /* COEFFICIENTS */
-
-   fprintf(DatF,"Pair Coeffs\n\n");
-   for (i=0; i < no_atom_types; i++) {
-     fprintf(DatF, " %3i ", i+1);
-     for ( j = 0; j < 2; j++)
-       fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
-     fprintf(DatF, "\n");
-   }
-   fprintf(DatF, "\n");
-
-   if (no_bond_types > 0) {
-     if (forcefield == 1) m = 2;
-     if (forcefield == 2) m = 4;
-
-     fprintf(DatF,"Bond Coeffs\n\n");
-     for (i=0; i < no_bond_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	 fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-
-   if (no_angle_types > 0) {
-
-     if (forcefield == 1) m = 2;
-     if (forcefield == 2) m = 4;
-
-     fprintf(DatF,"Angle Coeffs\n\n");
-     for (i=0; i < no_angle_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-	
-	 fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-
-   if (no_dihedral_types > 0) {
-     if (forcefield == 1) m = 3;
-     if (forcefield == 2) m = 6;
-
-     fprintf(DatF,"Dihedral Coeffs\n\n");
-     for (i=0; i < no_dihedral_types; i++) {
-       fprintf(DatF, "%3i ", i+1);
-       for ( j = 0; j < m; j++)
-           // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients
-           if (j == 0)
-               fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]);
-           else fprintf(DatF, "%10.0f ", dihedraltypes[i].params[j]);
-       fprintf(DatF,"\n");
-     }
-     fprintf(DatF, "\n");
-   }
-   if (forcefield == 1) {
-     if (no_oop_types > 0) {
-       fprintf(DatF,"Improper Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-         // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients
-         if (j == 0)
-             fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
-         else fprintf(DatF, "%10.0f ", ooptypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-   else if (forcefield == 2) {
-     if ((no_oop_types + no_angleangle_types) > 0) {
-       fprintf(DatF,"Improper Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 2; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       for (i=0; i < no_angleangle_types; i++) {
-	 fprintf(DatF, "%3i ", i+no_oop_types+1);
-	 for ( j = 0; j < 2; j++)
-	   fprintf(DatF, "%10.4f ", 0.0);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-   if (forcefield == 2) {
-
-     if (no_angle_types > 0) {
-       fprintf(DatF,"BondBond Coeffs\n\n");
-       for (i=0; i < no_angle_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"BondAngle Coeffs\n\n");
-
-       for (i=0; i < no_angle_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 4; j++)
-	   fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-
-     if ((no_oop_types+no_angleangle_types) > 0) {
-       fprintf(DatF,"AngleAngle Coeffs\n\n");
-       for (i=0; i < no_oop_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 6; j++)
-	   fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
-	 fprintf(DatF, "\n");
-       }
-       for (i=0; i < no_angleangle_types; i++) {
-	 fprintf(DatF, "%3i ", i+no_oop_types+1);
-	 for ( j = 0; j < 6; j++)
-	   fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-
-     if (no_dihedral_types > 0) {
-       fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF,"%10.4f ", 
-		   dihedraltypes[i].angleangledihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"EndBondTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%i ", i+1);
-	 for ( j = 0; j < 8; j++)
-	   fprintf(DatF, "%10.4f ", 
-		   dihedraltypes[i].endbonddihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 4; j++)
-	   fprintf(DatF,"%10.4f ", 
-		   dihedraltypes[i].midbonddihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-
-       fprintf(DatF,"BondBond13 Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 3; j++)
-	   fprintf(DatF, "%10.4f ",
-		   dihedraltypes[i].bond13_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-
-       fprintf(DatF,"AngleTorsion Coeffs\n\n");
-       for (i=0; i < no_dihedral_types; i++) {
-	 fprintf(DatF, "%3i ", i+1);
-	 for ( j = 0; j < 8; j++)
-	   fprintf(DatF, "%10.4f ",
-		   dihedraltypes[i].angledihedral_cross_term[j]);
-	 fprintf(DatF, "\n");
-       }
-       fprintf(DatF, "\n");
-     }
-   }
-
-   /*--------------------------------------------------------------------*/
-
-   /* ATOMS */
-
-   fprintf(DatF, "Atoms\n\n");
-   for(k=0; k < total_no_atoms; k++) {
-     fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n",
-              k+1,
-              atoms[k].molecule,                            
-	      atoms[k].type+1,
-              atoms[k].q,
-              atoms[k].x[0],
-	      atoms[k].x[1],
-              atoms[k].x[2]);
-   }
-   fprintf(DatF, "\n");
-
-   /***** BONDS *****/
-
-   if (total_no_bonds > 0) {
-     fprintf(DatF, "Bonds\n\n");
-     for(k=0; k < total_no_bonds; k++)
-       fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
-	       bonds[k].type+1,
-	       bonds[k].members[0]+1,
-	       bonds[k].members[1]+1);
-     fprintf(DatF,"\n");
-   }
-
-   /***** ANGLES *****/
-
-   if (total_no_angles > 0) {
-     fprintf(DatF, "Angles\n\n");
-     for(k=0; k < total_no_angles; k++)
-       fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
-	       angles[k].type+1,
-	       angles[k].members[0]+1,
-	       angles[k].members[1]+1,
-	       angles[k].members[2]+1);
-     fprintf(DatF, "\n");
-   }
-
-
-   /***** TORSIONS *****/
-
-   if (total_no_dihedrals > 0)   {
-      fprintf(DatF,"Dihedrals\n\n");
-      for(k=0; k < total_no_dihedrals; k++)
-	fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
-		dihedrals[k].type+1,
-		dihedrals[k].members[0]+1,
-		dihedrals[k].members[1]+1,
-		dihedrals[k].members[2]+1,
-		dihedrals[k].members[3]+1);
-      fprintf(DatF, "\n");
-   }
-
-   /***** OUT-OF-PLANES *****/
-
-   if (total_no_oops+total_no_angle_angles > 0) {
-     fprintf(DatF,"Impropers\n\n");
-     for (k=0; k < total_no_oops; k++)
-       fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
-	       oops[k].type+1,
-	       oops[k].members[0]+1,
-	       oops[k].members[1]+1,
-	       oops[k].members[2]+1,
-	       oops[k].members[3]+1);
-     if (forcefield == 2) {
-       for (k=0; k < total_no_angle_angles; k++)
-	 fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
-		 angleangles[k].type+no_oop_types+1,
-		 angleangles[k].members[0]+1,
-		 angleangles[k].members[1]+1,
-		 angleangles[k].members[2]+1,
-		 angleangles[k].members[3]+1);
-     }
-     fprintf(DatF, "\n");
-   }
-
-/* Close data file */
-
-   if (fclose(DatF) !=0) {
-      fprintf(stderr,"Error closing %s.lammps05\n", rootname);
-      exit(1);
-   }
-
-}
-
diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c
deleted file mode 100644
index af687d0dea..0000000000
--- a/tools/msi2lmp/src/msi2lmp.c
+++ /dev/null
@@ -1,278 +0,0 @@
-/*
-*
-*  msi2lmp.exe  V3.6
-*
-*   v3.6 KLA - Changes to output to either lammps 2001 (F90 version) or to 
-*              lammps 2005 (C++ version)
-*
-*   v3.4 JEC - a number of minor changes due to way newline and EOF are generated
-*              on Materials Studio generated .car and .mdf files as well as odd
-*              behavior out of newer Linux IO libraries. ReadMdfFile was restructured
-*              in the process.
-*
-*   v3.1 JEC - changed IO interface to standard in/out, forcefield file
-*              location can be indicated by environmental variable; added 
-*              printing options, consistency checks and forcefield
-*              parameter versions sensitivity (highest one used)
-*
-*   v3.0 JEC - program substantially rewritten to reduce execution time
-*              and be 98 % dynamic in memory use (still fixed limits on
-*              number of parameter types for different internal coordinate
-*              sets)
-*
-*   v2.0 MDP - got internal coordinate information from mdf file and
-*              forcefield parameters from frc file thus eliminating 
-*              need for Discover
-*
-*   V1.0 SL  - original version. Used .car file and internal coordinate
-*              information from Discover to produce LAMMPS data file.
-*
-*  This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
-*  program to produce a LAMMPS data file.
-*
-*  The program is started by supplying information at the command prompt
-* according to the usage described below.  
-*
-*  USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} -2001
-*
-*  -- msi2lmp3 is the name of the executable
-*  -- ROOTNAME is the base name of the .car and .mdf files
-*
-*  -- -print
-*        # is the print level:  0  - silent except for errors
-*                               1  - minimal (default)
-*                               2  - more verbose 
-*  -- -class 
-*        # is the class of forcefield to use (I  = Class I e.g., CVFF)
-*		  			     (II = Class II e.g., CFFx )
-*     default is -class I
-*
-*  -- -frc   - specifies name of the forcefield file (e.g., cff91)
-* 
-*     If the name includes a hard wired directory (i.e., if the name
-*     starts with . or /), then the name is used alone. Otherwise,
-*     the program looks for the forcefield file in $BIOSYM_LIBRARY.
-*     If $BIOSYM_LIBRARY is not set, then the current directory is 
-*     used.
-*
-*     If the file name does not include a dot after the first
-*     character, then .frc is appended to the name.
-*
-*     For example,  -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY
-*                              or .)
-*
-*                   -frc cff/cff91 (assumes cff91.frc is in 
-*                                   $BIOSYM_LIBRARY/cff or ./cff)
-*
-*                   -frc /usr/local/biosym/forcefields/cff95 (absolute
-*                                                             location)
-*
-*     By default, the program uses $BIOSYM_LIBRARY/cvff.frc
-*
-*  -- -2001 will output a data file for the FORTRAN 90 version of LAMMPS (2001)
-*     By default, the program will output for the C++ version of LAMMPS.
-*
-*  -- output is written to a file called ROOTNAME.lammps{01/05}
-*
-*
-****************************************************************
-*
-* Msi2lmp3
-*
-* This is the third version of a program that generates a LAMMPS
-* data file based on the information in a MSI car file (atom
-* coordinates) and mdf file (molecular topology). A key part of
-* the program looks up forcefield parameters from an MSI frc file.
-*
-* The first version was written by Steve Lustig at Dupont, but
-* required using Discover to derive internal coordinates and
-* forcefield parameters
-*
-* The second version was written by Michael Peachey while an
-* in intern in the Cray Chemistry Applications Group managed
-* by John Carpenter. This version derived internal coordinates
-* from the mdf file and looked up parameters in the frc file
-* thus eliminating the need for Discover.
-*
-* The third version was written by John Carpenter to optimize
-* the performance of the program for large molecular systems
-* (the original  code for deriving atom numbers was quadratic in time)
-* and to make the program fully dynamic. The second version used
-* fixed dimension arrays for the internal coordinates.
-*
-* John Carpenter can be contacted by sending email to
-* jec374@earthlink.net
-*
-* November 2000
-*/
-
-#define MAIN
-
-#include "Msi2LMP2.h"
-
-int main (int argc, char *argv[])
-{
-   int n,i,found_dot;		/* Counter */
-   int outv;
-   char *string;
-   char *frc_dir_name;
-   char *frc_file_name;
-   FILE *DatF;
-
- /* Functions called from within main */
-
-/* All code is located in .c file with function name */
-   extern void FrcMenu();
-   extern void ReadCarFile();
-   extern void ReadMdfFile();
-   extern void ReadFrcFile();
-   extern void MakeLists();
-   extern void GetParameters(int);
-   extern void CheckLists();
-   extern void WriteDataFile(FILE *,char *,int);
-
-    
-   outv = 2005;
-   pflag = 1;
-   forcefield = 1;		/* Variable that identifies forcefield to use */
-
-   frc_file_name = (char *) calloc(160,sizeof(char));
-   frc_dir_name = (char *) calloc(160,sizeof(char));
-
-   frc_dir_name = getenv("BIOSYM_LIBRARY");
-    
-   if (frc_dir_name == NULL) {
-    frc_file_name = strcpy(frc_file_name,"../biosym_frc_files/clayff.frc");
-   }
-   else {
-     for (i=0; i < strlen(frc_dir_name); i++)
-       frc_file_name[i] = frc_dir_name[i];
-     frc_file_name = strcat(frc_file_name,"/cvff.frc");
-   }
-
-    
-    
-   if (argc < 2) { /* If no rootname was supplied, prompt for it */
-     fprintf(stderr,"The rootname of the .car and .mdf files must be entered\n");
-   }
-   else /* rootname was supplied as first argument, copy to rootname */
-     sprintf(rootname,"%s",argv[1]);
-    
-   n = 2;
-   while (n < argc) {
-     if (strcmp(argv[n],"-class") == 0) {
-       if (strcmp(argv[n+1],"I") == 0) {
-	 forcefield = 1;
-	 n++;
-       }
-       else if (strcmp(argv[n+1],"II") == 0) {
-	 forcefield = 2;
-	 n++;
-       }
-       else {
-	 fprintf(stderr,"Unrecognized Forcefield class: %s\n",
-		argv[n+1]);
-	 n++;
-       }
-     }
-     else if (strcmp(argv[n],"-2001") == 0) {
-       outv = 2001;
-       n++;
-     }
-     else if (strcmp(argv[n],"-frc") == 0) {
-       if ((frc_dir_name != NULL) && (argv[n+1][0] != '.')) {
-	 for (i=0; i < strlen(frc_dir_name); i++) {
-	   frc_file_name[i] = frc_dir_name[i];
-	 }
-	 frc_file_name[strlen(frc_dir_name)] = '\0';
-	 frc_file_name = strcat(frc_file_name,"/");
-	 frc_file_name = strcat(frc_file_name,argv[n+1]);
-       }
-       else {
-	 frc_file_name = strcpy(frc_file_name,argv[n+1]);
-       }
-       found_dot = 0;
-       for (i=1; i < strlen(frc_file_name); i++) {
-	 if (frc_file_name[i] == '.') found_dot = 1;
-       }
-       if (found_dot == 0) 
-	 frc_file_name = strcat(frc_file_name,".frc");
-       n++;
-     }
-     else if (strstr(argv[n],"-p") != NULL) {
-       pflag = atoi(argv[n+1]);
-       n++;
-     }
-     else {
-       fprintf(stderr,"Unrecognized option: %s\n",argv[n]);
-     }
-     n++;
-   }
-   for (i=0; i < strlen(frc_file_name); i++) 
-     FrcFileName[i] = frc_file_name[i];
-   free(frc_file_name);
-
-   if (pflag > 0) {
-     fprintf(stderr,"\nRunning Msi2lmp.....\n\n");
-     fprintf(stderr," Forcefield file name: %s\n",FrcFileName);
-     fprintf(stderr," Forcefield class: %d\n\n",forcefield);
-   }
-
-   if (((forcefield == 1) && (strstr(FrcFileName,"cff") != NULL) ||
-	(forcefield == 2) && (strstr(FrcFileName,"cvff") != NULL))) {
-     fprintf(stderr," WARNING - forcefield name and class appear to\n");
-     fprintf(stderr,"           be inconsistent - Errors may result\n\n");
-   }
-
- /* Read in .car file */
-    printf("I am before read car file\n");
-   ReadCarFile();
-   printf("I am after read car file\n");
- /*Read in .mdf file */
-
-   ReadMdfFile();
-   printf("I am after read mdf file\n");
- /* Define bonds, angles, etc...*/
-
-   if (pflag > 0) fprintf(stderr,"\n Building internal coordinate lists \n");
-   MakeLists();
-
- /* Read .frc file into memory */
-	
-  // Commented out to create conversion file suitable for non-orthogonal boxes Sept 13, 2010 SLTM  	
-   if (pflag > 0) fprintf(stderr,"\n Reading forcefield file \n");
-   ReadFrcFile();
-
- /* Get forcefield parameters */
-
-   if (pflag > 0) fprintf(stderr,"\n Get parameters for this molecular system\n");
-   GetParameters(forcefield);
-
-  /* Do internal check of internal coordinate lists */
-
-   if (pflag > 0) fprintf(stderr,"\n Check parameters for internal consistency\n");
-   CheckLists();
-
-   if (outv == 2001) {  fprintf(stderr,"\n Writing LAMMPS 2001 data file\n");
-   WriteDataFile01(rootname,forcefield);
-   }
-   else if (outv == 2005) {fprintf(stderr,"\n Writing LAMMPS 2005 data file\n");
-   WriteDataFile05(rootname,forcefield);
-   }
-
-   if (pflag > 0) fprintf(stderr,"\nNormal program termination\n");
-}
-#include 
-int blank_line(char *line)
-{
-  int i,n;
-  for (i=0,n=0; i < strlen(line); i++) {
-    if (isalnum((unsigned char)line[i])) n++;
-  }
-  if (n > 0) {
-    return(0);
-  }
-  else {
-    return(1);
-  }
-}
diff --git a/tools/msi2lmp/test/correct/data.crambin b/tools/msi2lmp/test/correct/data.crambin
deleted file mode 100644
index 7742ba5a58..0000000000
--- a/tools/msi2lmp/test/correct/data.crambin
+++ /dev/null
@@ -1,4727 +0,0 @@
-LAMMPS data file for crambin
-
-    642 atoms
-    652 bonds
-   1181 angles
-   1741 dihedrals
-    123 impropers
-
-  19 atom types
-  39 bond types
-  92 angle types
- 154 dihedral types
-  14 improper types
-
-    -4.016462326    24.421899796 xlo xhi
-    -1.433422685    21.766929626 ylo yhi
-    -7.421999931    20.579420090 zlo zhi
-
-Masses
-
-   1  14.006700
-   2   1.007970
-   3  12.011150
-   4   1.007970
-   5  12.011150
-   6  15.999400
-   7  12.011150
-   8  15.999400
-   9   1.007970
-  10  12.011150
-  11  14.006700
-  12  12.011150
-  13  32.063999
-  14  12.011150
-  15  14.006700
-  16  12.011150
-  17  12.011150
-  18  12.011150
-  19  15.999400
-
-Nonbond Coeffs
-
-   1   0.1669999743   3.5012320066 
-   2   0.0000000000   0.0000000000 
-   3   0.0389999952   3.8754094636 
-   4   0.0380000011   2.4499714540 
-   5   0.1479999981   3.6170487995 
-   6   0.2280000124   2.8597848722 
-   7   0.0389999952   3.8754094636 
-   8   0.2280000124   2.8597848722 
-   9   0.0000000000   0.0000000000 
-  10   0.0389999952   3.8754094636 
-  11   0.1669999743   3.5012320066 
-  12   0.0389999952   3.8754094636 
-  13   0.0429759086   3.3677544003 
-  14   0.1479999981   3.6170487995 
-  15   0.1669999743   3.5012320066 
-  16   0.1479999981   3.6170487995 
-  17   0.0389999952   3.8754094636 
-  18   0.1479999981   3.6170487995 
-  19   0.2280000124   2.8597848722 
-
-Bond Coeffs
-
-  1   356.5988     1.4700 
-  2   457.4592     1.0260 
-  3   283.0924     1.5200 
-  4   322.7158     1.5260 
-  5   340.6175     1.1050 
-  6   615.3220     1.2300 
-  7   388.0000     1.3200 
-  8   322.7158     1.5260 
-  9   384.0000     1.4200 
- 10   340.6175     1.1050 
- 11   540.6336     0.9600 
- 12   340.6175     1.1050 
- 13   377.5752     1.4600 
- 14   483.4512     1.0260 
- 15   322.7158     1.5260 
- 16   228.0000     1.8000 
- 17   340.6175     1.1050 
- 18   180.0000     2.0000 
- 19   377.5752     1.4600 
- 20   322.7158     1.5260 
- 21   384.0000     1.4200 
- 22   322.7158     1.5260 
- 23   322.7158     1.5260 
- 24   322.7158     1.5260 
- 25   388.0000     1.3200 
- 26   388.0000     1.3200 
- 27   457.4592     1.0260 
- 28   283.0924     1.5200 
- 29   388.0000     1.3200 
- 30   283.0924     1.5100 
- 31   480.0000     1.3400 
- 32   363.4164     1.0800 
- 33   377.5752     1.4600 
- 34   283.0924     1.5200 
- 35   340.6175     1.1050 
- 36   400.0000     1.3700 
- 37   384.0000     1.3700 
- 38   283.0924     1.5200 
- 39   540.0000     1.2500 
-
-Angle Coeffs
-
-  1    41.6000   110.0000 
-  2    36.0000   105.5000 
-  3    46.6000   110.5000 
-  4    50.0000   109.5000 
-  5    45.0000   109.5000 
-  6    50.0000   109.5000 
-  7    44.4000   110.0000 
-  8    57.3000   109.5000 
-  9    68.0000   120.0000 
- 10    68.0000   120.0000 
- 11    53.5000   114.1000 
- 12    70.0000   109.5000 
- 13    46.6000   110.5000 
- 14    44.4000   110.0000 
- 15    70.0000   109.5000 
- 16    57.0000   109.5000 
- 17    44.4000   110.0000 
- 18    58.5000   106.0000 
- 19    44.4000   110.0000 
- 20    39.5000   106.4000 
- 21   111.0000   118.0000 
- 22    35.0000   122.0000 
- 23    37.5000   115.0000 
- 24    50.0000   109.5000 
- 25    50.0000   109.5000 
- 26    51.5000   109.5000 
- 27    46.6000   110.5000 
- 28    50.0000   109.5000 
- 29    44.4000   110.0000 
- 30    62.0000   109.0000 
- 31    45.0000   109.0000 
- 32    44.4000   110.0000 
- 33    39.5000   106.4000 
- 34    75.0000   109.5000 
- 35    37.0000   120.0000 
- 36   111.0000   118.0000 
- 37    50.0000   109.5000 
- 38    51.5000   109.5000 
- 39    44.4000   110.0000 
- 40    46.6000   110.5000 
- 41    46.6000   110.5000 
- 42    70.0000   109.5000 
- 43    57.0000   109.5000 
- 44    58.5000   106.0000 
- 45    46.6000   110.5000 
- 46    46.6000   110.5000 
- 47    44.4000   110.0000 
- 48    46.6000   110.5000 
- 49    44.4000   110.0000 
- 50    44.4000   110.0000 
- 51    44.4000   110.0000 
- 52    46.6000   110.5000 
- 53    46.6000   110.5000 
- 54    50.0000   109.5000 
- 55    44.4000   110.0000 
- 56    44.4000   110.0000 
- 57   111.0000   118.0000 
- 58   102.0000   120.0000 
- 59   102.0000   120.0000 
- 60    37.5000   115.0000 
- 61    33.0000   125.0000 
- 62    46.6000   110.5000 
- 63    45.0000   109.5000 
- 64    68.0000   120.0000 
- 65    68.0000   120.0000 
- 66    53.5000   114.1000 
- 67    37.5000   115.0000 
- 68    46.6000   110.5000 
- 69    44.4000   110.0000 
- 70    90.0000   120.0000 
- 71    44.2000   120.0000 
- 72    37.0000   120.0000 
- 73    46.6000   110.5000 
- 74   111.0000   118.0000 
- 75    35.0000   122.0000 
- 76    50.0000   109.5000 
- 77    45.0000   109.5000 
- 78    51.5000   109.5000 
- 79    39.5000   106.4000 
- 80    68.0000   120.0000 
- 81    53.5000   114.1000 
- 82    46.6000   110.5000 
- 83   145.0000   123.0000 
- 84   122.8000   110.0000 
- 85    50.0000   112.0000 
- 86    60.0000   120.0000 
- 87    50.0000   109.0000 
- 88    46.6000   110.5000 
- 89    50.0000   109.5000 
- 90    45.0000   109.5000 
- 91   145.0000   123.0000 
- 92    68.0000   120.0000 
-
-Dihedral Coeffs
-
-  1     0.0889     1.0000     3.0000 
-  2     0.0889     1.0000     3.0000 
-  3     0.0889     1.0000     3.0000 
-  4     0.0000     1.0000     0.0000 
-  5     0.0000     1.0000     0.0000 
-  6     0.0000     1.0000     0.0000 
-  7     0.0000     1.0000     0.0000 
-  8     0.0000     1.0000     0.0000 
-  9     0.0000     1.0000     0.0000 
- 10     0.1581     1.0000     3.0000 
- 11     0.1581     1.0000     3.0000 
- 12     0.1581     1.0000     3.0000 
- 13     0.1581     1.0000     3.0000 
- 14     0.1581     1.0000     3.0000 
- 15     0.1581     1.0000     3.0000 
- 16     0.1581     1.0000     3.0000 
- 17     0.1581     1.0000     3.0000 
- 18     0.1581     1.0000     3.0000 
- 19     3.8000    -1.0000     2.0000 
- 20     1.8000    -1.0000     2.0000 
- 21     3.2000    -1.0000     2.0000 
- 22     1.2000    -1.0000     2.0000 
- 23     0.1581     1.0000     3.0000 
- 24     0.1581     1.0000     3.0000 
- 25     0.1581     1.0000     3.0000 
- 26     0.1300     1.0000     3.0000 
- 27     0.1300     1.0000     3.0000 
- 28     0.1300     1.0000     3.0000 
- 29     0.0000     1.0000     0.0000 
- 30     0.0000     1.0000     0.0000 
- 31     0.0000     1.0000     0.0000 
- 32     0.0000     1.0000     0.0000 
- 33     0.0000     1.0000     0.0000 
- 34     0.0000     1.0000     0.0000 
- 35     0.0000     1.0000     0.0000 
- 36     0.0000     1.0000     0.0000 
- 37     0.1581     1.0000     3.0000 
- 38     0.1581     1.0000     3.0000 
- 39     0.1581     1.0000     3.0000 
- 40     0.0000     1.0000     0.0000 
- 41     0.0000     1.0000     0.0000 
- 42     0.0000     1.0000     0.0000 
- 43     0.0000     1.0000     0.0000 
- 44     0.1581     1.0000     3.0000 
- 45     0.1581     1.0000     3.0000 
- 46     0.1581     1.0000     3.0000 
- 47     0.1581     1.0000     3.0000 
- 48     0.1581     1.0000     3.0000 
- 49     0.1581     1.0000     3.0000 
- 50     0.1400     1.0000     3.0000 
- 51     0.1400     1.0000     3.0000 
- 52     5.5000     1.0000     2.0000 
- 53     3.8000    -1.0000     2.0000 
- 54     3.2000    -1.0000     2.0000 
- 55     0.0000     1.0000     0.0000 
- 56     0.0000     1.0000     0.0000 
- 57     0.0000     1.0000     0.0000 
- 58     0.0000     1.0000     0.0000 
- 59     0.0000     1.0000     0.0000 
- 60     0.0000     1.0000     0.0000 
- 61     0.0000     1.0000     0.0000 
- 62     0.1581     1.0000     3.0000 
- 63     0.1581     1.0000     3.0000 
- 64     0.1581     1.0000     3.0000 
- 65     0.1581     1.0000     3.0000 
- 66     0.1581     1.0000     3.0000 
- 67     0.1581     1.0000     3.0000 
- 68     0.1581     1.0000     3.0000 
- 69     0.1581     1.0000     3.0000 
- 70     0.1581     1.0000     3.0000 
- 71     0.1581     1.0000     3.0000 
- 72     0.1581     1.0000     3.0000 
- 73     0.1581     1.0000     3.0000 
- 74     0.1300     1.0000     3.0000 
- 75     0.1300     1.0000     3.0000 
- 76     0.1581     1.0000     3.0000 
- 77     0.1581     1.0000     3.0000 
- 78     0.1581     1.0000     3.0000 
- 79     0.1581     1.0000     3.0000 
- 80     0.1581     1.0000     3.0000 
- 81     0.1581     1.0000     3.0000 
- 82     0.1581     1.0000     3.0000 
- 83     0.1581     1.0000     3.0000 
- 84     0.1581     1.0000     3.0000 
- 85     0.1581     1.0000     3.0000 
- 86     0.1581     1.0000     3.0000 
- 87     0.1581     1.0000     3.0000 
- 88     0.1581     1.0000     3.0000 
- 89     0.0000     1.0000     0.0000 
- 90     0.0000     1.0000     0.0000 
- 91     0.0000     1.0000     0.0000 
- 92     0.0000     1.0000     0.0000 
- 93     0.1581     1.0000     3.0000 
- 94     0.1581     1.0000     3.0000 
- 95     0.1581     1.0000     3.0000 
- 96     0.0000     1.0000     0.0000 
- 97     0.0000     1.0000     0.0000 
- 98     3.4000    -1.0000     2.0000 
- 99     3.4000    -1.0000     2.0000 
-100     3.4000    -1.0000     2.0000 
-101     0.1581     1.0000     3.0000 
-102     0.1581     1.0000     3.0000 
-103     0.1581     1.0000     3.0000 
-104     0.0000     1.0000     0.0000 
-105     0.0000     1.0000     0.0000 
-106     0.0000     1.0000     0.0000 
-107     0.0000     1.0000     0.0000 
-108     1.5000    -1.0000     2.0000 
-109     1.5000    -1.0000     2.0000 
-110     0.1581     1.0000     3.0000 
-111     0.1581     1.0000     3.0000 
-112     0.1581     1.0000     3.0000 
-113     0.0000     1.0000     2.0000 
-114     0.0000     1.0000     2.0000 
-115     3.0000    -1.0000     2.0000 
-116     3.0000    -1.0000     2.0000 
-117     3.0000    -1.0000     2.0000 
-118     3.0000    -1.0000     2.0000 
-119     3.0000    -1.0000     2.0000 
-120     0.1581     1.0000     3.0000 
-121     0.1581     1.0000     3.0000 
-122     0.1581     1.0000     3.0000 
-123     0.1581     1.0000     3.0000 
-124     0.1581     1.0000     3.0000 
-125     3.8000    -1.0000     2.0000 
-126     3.2000    -1.0000     2.0000 
-127     0.0000     1.0000     0.0000 
-128     0.0000     1.0000     0.0000 
-129     0.0000     1.0000     0.0000 
-130     0.0000     1.0000     0.0000 
-131     0.0000     1.0000     0.0000 
-132     0.0000     1.0000     0.0000 
-133     0.0000     1.0000     0.0000 
-134     0.0000     1.0000     0.0000 
-135     3.2000    -1.0000     2.0000 
-136     1.2000    -1.0000     2.0000 
-137     0.1581     1.0000     3.0000 
-138     0.1581     1.0000     3.0000 
-139     0.0000     1.0000     0.0000 
-140     0.0000     1.0000     0.0000 
-141     0.0000     1.0000     0.0000 
-142     2.2500    -1.0000     2.0000 
-143     2.2500    -1.0000     2.0000 
-144     3.0000    -1.0000     2.0000 
-145     3.0000    -1.0000     2.0000 
-146     0.7500    -1.0000     2.0000 
-147     0.0000     1.0000     0.0000 
-148     0.0000     1.0000     0.0000 
-149     0.0000     1.0000     0.0000 
-150     0.0000     1.0000     0.0000 
-151     0.0000     1.0000     0.0000 
-152     0.0000     1.0000     0.0000 
-153     0.1581     1.0000     3.0000 
-154     0.1581     1.0000     3.0000 
-
-Improper Coeffs
-
-  1    10.0000    -1.0000     2.0000 
-  2    10.0000    -1.0000     2.0000 
-  3     0.0500    -1.0000     2.0000 
-  4    10.0000    -1.0000     2.0000 
-  5    10.0000    -1.0000     2.0000 
-  6    10.0000    -1.0000     2.0000 
-  7    10.0000    -1.0000     2.0000 
-  8     0.3700    -1.0000     2.0000 
-  9     0.3700    -1.0000     2.0000 
- 10    10.0000    -1.0000     2.0000 
- 11    10.0000    -1.0000     2.0000 
- 12    11.6000    -1.0000     2.0000 
- 13     0.0000    -1.0000     2.0000 
- 14    11.6000    -1.0000     2.0000 
-
-Atoms
-
-      1      0   1 -0.500000    17.047000885    14.098999977     3.625000000
-      2      0   2  0.360000    16.238992691    14.681707382     3.886676073
-      3      0   2  0.360000    17.917675018    14.581335068     3.889913321
-      4      0   2  0.360000    17.039421082    13.939416885     2.607465982
-      5      0   3  0.320000    16.966999054    12.784000397     4.337999821
-      6      0   4  0.100000    16.972635269    11.928232193     3.662923098
-      7      0   5  0.380000    15.685000420    12.755000114     5.132999897
-      8      0   6 -0.380000    15.267999649    13.824999809     5.593999863
-      9      0   7 -0.070000    18.170000076    12.703000069     5.336999893
-     10      0   4  0.100000    18.120826721    13.621001244     5.922624588
-     11      0   8 -0.380000    19.333999634    12.829000473     4.462999821
-     12      0   9  0.350000    19.691650391    13.794054985     4.503693104
-     13      0  10 -0.300000    18.149999619    11.545999527     6.303999901
-     14      0   4  0.100000    19.007284164    11.616475105     6.973474979
-     15      0   4  0.100000    17.230155945    11.575787544     6.888035774
-     16      0   4  0.100000    18.198083878    10.608263016     5.750428200
-     17      0  11 -0.500000    15.114999771    11.555000305     5.264999866
-     18      0   2  0.280000    15.528337479    10.717791557     4.830105782
-     19      0   3  0.120000    13.855999947    11.468999863     6.065999985
-     20      0   4  0.100000    13.508913994    12.491562843     6.214313030
-     21      0   5  0.380000    14.163999557    10.784999847     7.379000187
-     22      0   6 -0.380000    14.993000031     9.862000465     7.442999840
-     23      0   7 -0.070000    12.732000351    10.711000443     5.261000156
-     24      0   4  0.100000    11.753349304    10.621357918     5.732493877
-     25      0   8 -0.380000    13.307999611     9.439000130     4.926000118
-     26      0   9  0.350000    12.585855484     8.833214760     4.510751247
-     27      0  10 -0.300000    12.484000206    11.442000389     3.894999981
-     28      0   4  0.100000    11.803796768    10.849267006     3.283370495
-     29      0   4  0.100000    12.044157028    12.421771049     4.081242085
-     30      0   4  0.100000    13.431519508    11.563512802     3.370076180
-     31      0  11 -0.500000    13.487999916    11.241000175     8.416999817
-     32      0   2  0.280000    12.810626030    12.002311707     8.267102242
-     33      0   3  0.120000    13.659999847    10.706999779     9.786999702
-     34      0   4  0.100000    14.238283157     9.783084869     9.778588295
-     35      0   5  0.380000    12.269000053    10.430999756    10.322999954
-     36      0   6 -0.380000    11.392999649    11.307999611    10.185000420
-     37      0  12 -0.300000    14.368000031    11.748000145    10.690999985
-     38      0   4  0.100000    13.670405388    12.570071220    10.851186752
-     39      0   4  0.100000    14.606354713    11.254445076    11.633172989
-     40      0  13  0.100000    15.885000229    12.425999641    10.015999794
-     41      0  11 -0.500000    12.019000053     9.272000313    10.928000450
-     42      0   2  0.280000    12.770128250     8.579818726    11.060630798
-     43      0   3  0.120000    10.645999908     8.991000175    11.407999992
-     44      0   4  0.100000    10.045209885     9.855814934    11.126492500
-     45      0   5  0.380000    10.654000282     8.793000221    12.918999672
-     46      0   6 -0.380000    11.659000397     8.295999527    13.491000175
-     47      0  12 -0.300000    10.057000160     7.751999855    10.682000160
-     48      0   4  0.100000    10.731808662     6.925758839    10.905740738
-     49      0   4  0.100000     9.122684479     7.521792412    11.194015503
-     50      0  13  0.100000     9.836999893     8.017999649     8.904000282
-     51      0  11 -0.420000     9.560999870     9.107999802    13.562999725
-     52      0   3  0.060000     9.447999954     9.034000397    15.012000084
-     53      0   4  0.100000    10.341467857     9.534400940    15.385380745
-     54      0  12  0.060000     8.366000175     9.803999901    12.958000183
-     55      0   4  0.100000     8.002507210     9.270477295    12.079748154
-     56      0   4  0.100000     8.616027832    10.819077492    12.649448395
-     57      0   5  0.380000     9.288000107     7.670000076    15.605999947
-     58      0   6 -0.380000     9.489999771     7.519000053    16.819000244
-     59      0  12 -0.200000     8.229999542     9.956999779    15.345000267
-     60      0   4  0.100000     7.714309216     9.644173622    16.252912521
-     61      0   4  0.100000     8.527364731    10.997467041    15.475772858
-     62      0  12 -0.200000     7.337999821     9.786000252    14.114000320
-     63      0   4  0.100000     6.782078266     8.848659515    14.135046959
-     64      0   4  0.100000     6.614880562    10.595389366    14.013560295
-     65      0  11 -0.500000     8.875000000     6.685999870    14.795999527
-     66      0   2  0.280000     8.693690300     6.898229599    13.804543495
-     67      0   3  0.120000     8.673000336     5.314000130    15.279000282
-     68      0   4  0.100000     9.487320900     5.098019123    15.970617294
-     69      0   5  0.380000     8.753000259     4.375999928    14.083000183
-     70      0   6 -0.380000     8.725999832     4.857999802    12.923000336
-     71      0  12 -0.170000     7.340000153     5.120999813    15.996000290
-     72      0   4  0.100000     7.303732872     4.135610104    16.460533142
-     73      0   4  0.100000     7.204785347     5.896010399    16.750438690
-     74      0   8 -0.380000     6.274000168     5.219999790    15.031000137
-     75      0   9  0.350000     6.086399078     6.211903572    14.826469421
-     76      0  11 -0.500000     8.880999565     3.075000048    14.357999802
-     77      0   2  0.280000     8.958233833     2.761164188    15.335978508
-     78      0   3  0.120000     8.911999702     2.082999945    13.258000374
-     79      0   4  0.100000     9.752125740     2.304961205    12.599957466
-     80      0   5  0.380000     7.580999851     2.089999914    12.505999565
-     81      0   6 -0.380000     7.670000076     2.030999899    11.244999886
-     82      0   7 -0.100000     9.206999779     0.676999986    13.923999786
-     83      0   4  0.100000     8.631069183     0.572530746    14.843504906
-     84      0  12 -0.200000    10.713999748     0.702000022    14.312000275
-     85      0   4  0.100000    11.291265488     0.728613675    13.387794495
-     86      0   4  0.100000    10.887344360     1.603095889    14.900283813
-     87      0  10 -0.300000     8.810999870    -0.476999998    12.968999863
-     88      0   4  0.100000     9.032923698    -1.433422685    13.442394257
-     89      0   4  0.100000     7.744652271    -0.418968171    12.750744820
-     90      0   4  0.100000     9.376438141    -0.391609550    12.041049957
-     91      0  10 -0.300000    11.185000420    -0.515999973    15.142000198
-     92      0   4  0.100000    11.020709038    -1.430322766    14.571805000
-     93      0   4  0.100000    12.246717453    -0.414458960    15.366830826
-     94      0   4  0.100000    10.619837761    -0.562440276    16.072879791
-     95      0  11 -0.500000     6.458000183     2.161999941    13.159000397
-     96      0   2  0.280000     6.476118088     2.187154531    14.188533783
-     97      0   3  0.120000     5.144999981     2.209000111    12.453000069
-     98      0   4  0.100000     5.026936531     1.265246391    11.920561790
-     99      0   5  0.380000     5.114999771     3.378999949    11.461000443
-    100      0   6 -0.380000     4.664000034     3.267999887    10.343000412
-    101      0   7 -0.100000     3.994999886     2.354000092    13.477999687
-    102      0   4  0.100000     4.418568611     3.051678419    14.200449944
-    103      0  10 -0.300000     2.716000080     2.891000032    12.869000435
-    104      0   4  0.100000     1.981043458     3.059607983    13.656088829
-    105      0   4  0.100000     2.923026085     3.831490993    12.358395576
-    106      0   4  0.100000     2.322393417     2.168816090    12.153719902
-    107      0  10 -0.300000     3.757999897     1.031999946    14.208000183
-    108      0   4  0.100000     3.374393702     0.292122275    13.505486488
-    109      0   4  0.100000     4.697329521     0.676970363    14.631930351
-    110      0   4  0.100000     3.033046246     1.182916164    15.007855415
-    111      0  11 -0.500000     5.605999947     4.546000004    11.940999985
-    112      0   2  0.280000     5.984637260     4.591287613    12.897809029
-    113      0   3  0.120000     5.598000050     5.767000198    11.081999779
-    114      0   4  0.100000     4.565777779     5.921326160    10.767674446
-    115      0   5  0.380000     6.440999985     5.526999950     9.850000381
-    116      0   6 -0.380000     6.052000046     5.933000088     8.744000435
-    117      0  10 -0.300000     6.021999836     6.977000237    11.890999794
-    118      0   4  0.100000     5.950239658     7.871601582    11.272420883
-    119      0   4  0.100000     5.369528770     7.081964016    12.757813454
-    120      0   4  0.100000     7.051515102     6.848640919    12.225253105
-    121      0  11 -0.500000     7.646999836     4.908999920    10.005000114
-    122      0   2  0.280000     7.968383789     4.648912430    10.948380470
-    123      0   3  0.120000     8.496000290     4.609000206     8.836999893
-    124      0   4  0.100000     8.672454834     5.551135063     8.318015099
-    125      0   5  0.380000     7.797999859     3.608999968     7.875999928
-    126      0   6 -0.380000     7.877999783     3.778000116     6.651000023
-    127      0  12 -0.200000     9.847000122     4.019999981     9.305000305
-    128      0   4  0.110000    10.292553902     4.780714035     9.946011543
-    129      0   4  0.110000     9.592742920     3.191395044     9.965959549
-    130      0  12 -0.200000    10.751999855     3.607000113     8.149000168
-    131      0   4  0.130000    11.631093979     3.136696339     8.589575768
-    132      0   4  0.130000    10.187005997     2.897431850     7.544521332
-    133      0  12 -0.160000    11.225999832     4.698999882     7.243999958
-    134      0   4  0.130000    11.795847893     4.300052166     6.404825211
-    135      0   4  0.130000    10.397437096     5.319350719     6.902313709
-    136      0  11 -0.560000    12.142999649     5.571000099     8.034999847
-    137      0  14  0.380000    12.758000374     6.609000206     7.442999840
-    138      0  15 -0.560000    12.538999557     6.932000160     6.157999992
-    139      0   2  0.280000    11.887275696     6.371951103     5.590105534
-    140      0   2  0.280000    13.022671700     7.739827156     5.740416050
-    141      0  15 -0.560000    13.600999832     7.322000027     8.201999664
-    142      0   2  0.280000    13.756224632     7.059009075     9.185687065
-    143      0   2  0.280000    14.093895912     8.133021355     7.801752567
-    144      0  11 -0.500000     7.185999870     2.582000017     8.444999695
-    145      0   2  0.280000     7.181996822     2.472300768     9.469133377
-    146      0   3  0.120000     6.500000000     1.583999991     7.565000057
-    147      0   4  0.100000     7.232992172     1.158654571     6.879504681
-    148      0   5  0.380000     5.381999969     2.312999964     6.772999763
-    149      0   6 -0.380000     5.212999821     2.016000032     5.557000160
-    150      0  12 -0.170000     5.907999992     0.462000012     8.399999619
-    151      0   4  0.100000     5.275885105     0.867496729     9.190001488
-    152      0   4  0.100000     5.339412212    -0.222457558     7.770455360
-    153      0   8 -0.380000     6.989999771    -0.272000015     9.012000084
-    154      0   9  0.350000     6.754035950    -0.477917194     9.993233681
-    155      0  11 -0.500000     4.647999763     3.181999922     7.446000099
-    156      0   2  0.280000     4.830713749     3.344167471     8.446608543
-    157      0   3  0.120000     3.545000076     3.934999943     6.750999928
-    158      0   4  0.100000     2.931945086     3.139469147     6.327450275
-    159      0   5  0.380000     4.106999874     4.850999832     5.690999985
-    160      0   6 -0.380000     3.536000013     5.000999928     4.617000103
-    161      0  12 -0.200000     2.663000107     4.677000046     7.748000145
-    162      0   4  0.100000     3.340831280     5.294844151     8.336993217
-    163      0   4  0.100000     2.070847750     5.373784065     7.154748440
-    164      0   5  0.380000     1.802000046     3.734999895     8.609999657
-    165      0   6 -0.380000     1.567000031     2.612999916     8.164999962
-    166      0  15 -0.560000     1.394000053     4.251999855     9.767000198
-    167      0   2  0.280000     1.661958218     5.212530613    10.024837494
-    168      0   2  0.280000     0.810311615     3.691485643    10.404206276
-    169      0  11 -0.500000     5.258999825     5.498000145     6.005000114
-    170      0   2  0.280000     5.665558815     5.373039246     6.943080425
-    171      0   3  0.120000     5.928999901     6.357999802     5.054999828
-    172      0   4  0.100000     5.242126465     7.176824093     4.840915680
-    173      0   5  0.380000     6.303999901     5.578000069     3.799000025
-    174      0   6 -0.380000     6.136000156     6.072000027     2.653000116
-    175      0  12 -0.200000     7.183000088     6.993999958     5.754000187
-    176      0   4  0.100000     6.822110653     7.422051907     6.689217091
-    177      0   4  0.100000     7.827757359     6.160566807     6.032885551
-    178      0  16  0.000000     7.883999825     8.005999565     4.882999897
-    179      0  16 -0.100000     8.906000137     7.585999966     4.026999950
-    180      0   4  0.100000     9.200509071     6.536970615     3.996972561
-    181      0  16 -0.100000     7.532000065     9.373000145     4.982999802
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-    422      0   3  0.120000     2.986000061     9.994000435     8.949999809
-    423      0   4  0.100000     2.109365702     9.410336494     9.230978012
-    424      0   5  0.380000     3.608999968    10.505000114    10.229999542
-    425      0   6 -0.380000     3.766000032     9.715000153    11.185999870
-    426      0   7 -0.070000     4.076000214     9.102999687     8.225000381
-    427      0   4  0.100000     4.516047001     8.447491646     8.976511002
-    428      0   8 -0.380000     5.125000000    10.027000427     7.823999882
-    429      0   9  0.350000     5.989885330     9.809993744     8.339540482
-    430      0  10 -0.300000     3.493000031     8.324000359     7.034999847
-    431      0   4  0.100000     4.283595562     7.746788025     6.555538177
-    432      0   4  0.100000     2.714145184     7.648486614     7.388787270
-    433      0   4  0.100000     3.067262888     9.023551941     6.315641403
-    434      0  11 -0.500000     3.983999968    11.763999939    10.241000175
-    435      0   2  0.280000     3.725119591    12.370410919     9.449706078
-    436      0  17  0.020000     4.769000053    12.336000443    11.359999657
-    437      0   4  0.100000     4.444449425    13.369131088    11.484130859
-    438      0   4  0.100000     4.479221344    11.798232079    12.262736320
-    439      0   5  0.380000     6.255000114    12.243000031    11.105999947
-    440      0   6 -0.380000     7.037000179    12.750000000    11.954000473
-    441      0  11 -0.500000     6.710000038    11.630999565     9.991999626
-    442      0   2  0.280000     6.054100990    11.116460800     9.387064934
-    443      0   3  0.120000     8.140000343    11.694000244     9.635000229
-    444      0   4  0.100000     8.678412437    11.410507202    10.539347649
-    445      0   5  0.380000     8.500000000    13.140999794     9.206000328
-    446      0   6 -0.380000     7.580999851    13.949000359     8.944000244
-    447      0  12 -0.300000     8.503999710    10.685999870     8.529999733
-    448      0   4  0.100000     7.987734795    10.995699883     7.621343136
-    449      0   4  0.100000     9.584586143    10.726516724     8.392916679
-    450      0  13  0.100000     8.048000336     8.987000465     8.880999565
-    451      0  11 -0.500000     9.793000221    13.409999847     9.173000336
-    452      0   2  0.280000    10.471553802    12.667460442     9.394585609
-    453      0   3  0.120000    10.279999733    14.760000229     8.822999954
-    454      0   4  0.100000     9.389740944    15.283022881     8.473735809
-    455      0   5  0.380000    11.345999718    14.657999992     7.743000031
-    456      0   6 -0.380000    11.970999718    13.583000183     7.552000046
-    457      0   7 -0.100000    10.789999962    15.534999847    10.085000038
-    458      0   4  0.100000    11.123229027    16.501873016     9.707884789
-    459      0  12 -0.200000    12.059000015    14.803000450    10.670999527
-    460      0   4  0.100000    11.743847847    13.842393875    11.078448296
-    461      0   4  0.100000    12.756343842    14.617484093     9.854057312
-    462      0  10 -0.300000     9.684000015    15.685999870    11.137999535
-    463      0   4  0.100000    10.058896065    16.270494461    11.978191376
-    464      0   4  0.100000     8.827452660    16.194667816    10.695638657
-    465      0   4  0.100000     9.378940582    14.700247765    11.489184380
-    466      0  10 -0.300000    12.732999802    15.675999641    11.781000137
-    467      0   4  0.100000    12.021772385    15.850844383    12.588270187
-    468      0   4  0.100000    13.606328964    15.155009270    12.173381805
-    469      0   4  0.100000    13.041068077    16.631135941    11.355658531
-    470      0  11 -0.500000    11.489999771    15.772999763     7.038000107
-    471      0   2  0.280000    10.853153229    16.566915512     7.196191311
-    472      0   3  0.120000    12.552000046    15.876999855     6.035999775
-    473      0   4  0.100000    13.043725967    14.912866592     5.906565666
-    474      0   5  0.380000    13.590000153    16.916999817     6.559999943
-    475      0   6 -0.380000    13.168000221    18.006000519     6.945000172
-    476      0   7 -0.100000    11.987000465    16.360000610     4.681000233
-    477      0   4  0.100000    11.502662659    17.321004868     4.854168892
-    478      0  12 -0.200000    10.913999557    15.338000298     4.163000107
-    479      0   4  0.100000    11.380437851    14.426782608     3.788544178
-    480      0   4  0.100000    10.170696259    15.118617058     4.929467201
-    481      0  10 -0.300000    13.130999565    16.517000198     3.628999949
-    482      0   4  0.100000    12.714348793    16.881505966     2.690041304
-    483      0   4  0.100000    13.869889259    17.228136063     3.998366594
-    484      0   4  0.100000    13.608166695    15.551076889     3.463472128
-    485      0  10 -0.300000    10.151000023    16.024000168     2.937999964
-    486      0   4  0.100000    10.865941048    16.258329391     2.149300337
-    487      0   4  0.100000     9.395269394    15.340338707     2.551244020
-    488      0   4  0.100000     9.670580864    16.941936493     3.276658058
-    489      0  11 -0.500000    14.855999947    16.493000031     6.535999775
-    490      0   2  0.280000    15.087069511    15.531770706     6.246958256
-    491      0   3  0.120000    15.930000305    17.454000473     6.940999985
-    492      0   4  0.100000    15.448633194    18.412040710     7.137327194
-    493      0   5  0.380000    16.913000107    17.549999237     5.818999767
-    494      0   6 -0.380000    17.097000122    16.659999847     4.969999790
-    495      0   7 -0.100000    16.621999741    16.995000839     8.284999847
-    496      0   4  0.100000    17.372821808    17.751832962     8.512095451
-    497      0  12 -0.200000    17.360000610    15.651000023     8.067000389
-    498      0   4  0.100000    16.597890854    14.882443428     7.938127518
-    499      0   4  0.100000    17.962522507    15.757192612     7.164896488
-    500      0  10 -0.300000    15.592000008    16.974000931     9.434000015
-    501      0   4  0.100000    16.095645905    16.731447220    10.369737625
-    502      0   4  0.100000    15.121275902    17.953468323     9.518616676
-    503      0   4  0.100000    14.830537796    16.222230911     9.226348877
-    504      0  10 -0.300000    18.298000336    15.206000328     9.218999863
-    505      0   4  0.100000    17.719526291    15.091951370    10.135765076
-    506      0   4  0.100000    18.762899399    14.254055977     8.962544441
-    507      0   4  0.100000    19.071800232    15.958778381     9.369535446
-    508      0  11 -0.420000    17.663999557    18.669000626     5.806000233
-    509      0   3  0.060000    18.635000229    18.861000061     4.737999916
-    510      0   4  0.100000    18.191711426    18.625682831     3.770414352
-    511      0  12  0.060000    17.371000290    19.899999619     6.596000195
-    512      0   4  0.100000    17.637220383    19.770334244     7.645006180
-    513      0   4  0.100000    16.312007904    20.154773712     6.554459572
-    514      0   5  0.380000    19.924999237    18.041999817     4.948999882
-    515      0   6 -0.380000    20.593000412    17.742000580     3.944999933
-    516      0  12 -0.200000    18.944999695    20.364000320     4.782999992
-    517      0   4  0.100000    20.011636734    20.533958435     4.929625034
-    518      0   4  0.100000    18.596609116    20.857370377     3.875635624
-    519      0  12 -0.200000    18.238000870    20.937000275     5.907999992
-    520      0   4  0.100000    18.980670929    21.346309662     6.592840672
-    521      0   4  0.100000    17.637973785    21.766929626     5.534794807
-    522      0  11 -0.500000    20.172000885    17.729999542     6.217000008
-    523      0   2  0.280000    19.520402908    17.994186401     6.969678879
-    524      0  17  0.020000    21.451999664    16.968999863     6.513000011
-    525      0   4  0.100000    22.220170975    17.196077347     5.773777485
-    526      0   4  0.100000    21.806970596    17.180898666     7.521560192
-    527      0   5  0.380000    21.142999649    15.477999687     6.427000046
-    528      0   6 -0.380000    20.138000488    15.022999763     5.877999783
-    529      0  11 -0.500000    22.055000305    14.701000214     7.032000065
-    530      0   2  0.280000    22.826601028    15.162067413     7.534940720
-    531      0   3  0.120000    22.018999100    13.241999626     7.019999981
-    532      0   4  0.100000    21.118928909    12.994981766     6.457010269
-    533      0   5  0.380000    21.944000244    12.628000259     8.395999908
-    534      0   6 -0.380000    21.868999481    11.387000084     8.435000420
-    535      0  10 -0.300000    23.246000290    12.696999550     6.275000095
-    536      0   4  0.100000    23.164216995    11.613998413     6.182674408
-    537      0   4  0.100000    23.296331406    13.143034935     5.281710148
-    538      0   4  0.100000    24.149721146    12.946521759     6.830985546
-    539      0  11 -0.500000    21.893999100    13.435000420     9.435999870
-    540      0   2  0.280000    21.824220657    14.451409340     9.284524918
-    541      0   3  0.120000    21.936000824    12.911000252    10.809000015
-    542      0   4  0.100000    22.114582062    11.836632729    10.764920235
-    543      0   5  0.380000    20.614999771    13.190999985    11.520999908
-    544      0   6 -0.380000    20.357000351    14.317000389    11.947999954
-    545      0   7 -0.070000    23.131000519    13.600999832    11.593000412
-    546      0   4  0.100000    22.981323242    14.676721573    11.685302734
-    547      0   8 -0.380000    24.284000397    13.401000023    10.708999634
-    548      0   9  0.350000    24.421899796    14.240586281    10.128500938
-    549      0  10 -0.300000    23.340000153    12.935000420    12.961999893
-    550      0   4  0.100000    24.219049454    13.362584114    13.444229126
-    551      0   4  0.100000    22.463815689    13.106077194    13.587406158
-    552      0   4  0.100000    23.485591888    11.863260269    12.826802254
-    553      0  11 -0.500000    19.826999664    12.109999657    11.642000198
-    554      0   2  0.280000    20.122940063    11.185415268    11.297814369
-    555      0   3  0.120000    18.503999710    12.312000275    12.298000336
-    556      0   4  0.100000    18.057098389    13.220839500    11.895023346
-    557      0   5  0.380000    18.684000015    12.451000214    13.784000397
-    558      0   6 -0.380000    19.533000946    11.718000412    14.362000465
-    559      0  12 -0.300000    17.582000732    11.116999626    11.996000290
-    560      0   4  0.100000    18.086227417    10.251184464    12.425209045
-    561      0   4  0.100000    16.700305939    11.271791458    12.617895126
-    562      0  13  0.100000    17.198999405    10.928999901    10.237000465
-    563      0  11 -0.420000    17.879999161    13.265999794    14.425999641
-    564      0   3  0.060000    17.923999786    13.420999527    15.876999855
-    565      0   4  0.100000    18.941534042    13.662834167    16.183986664
-    566      0  12  0.060000    16.858999252    14.149999619    13.779000282
-    567      0   4  0.100000    16.215919495    13.587250710    13.102345467
-    568      0   4  0.100000    17.329374313    14.943244934    13.197958946
-    569      0   5  0.380000    17.392000198    12.206000328    16.593999863
-    570      0   6 -0.380000    16.652000427    11.368000031    16.033000946
-    571      0  12 -0.200000    17.076000214    14.657999992    16.145000458
-    572      0   4  0.100000    16.444255829    14.584781647    17.030233383
-    573      0   4  0.100000    17.617696762    15.599854469    16.057970047
-    574      0  12 -0.200000    16.097999573    14.689000130    14.996999741
-    575      0   4  0.100000    15.253420830    14.016077042    15.145191193
-    576      0   4  0.100000    15.789084435    15.700772285    14.734343529
-    577      0  11 -0.500000    17.728000641    12.123999596    17.884000778
-    578      0   2  0.280000    18.268247604    12.885299683    18.319267273
-    579      0  17  0.020000    17.333999634    10.956000328    18.690999985
-    580      0   4  0.100000    17.766984940    10.084270477    18.200376511
-    581      0   4  0.100000    17.761390686    11.109748840    19.681858063
-    582      0   5  0.380000    15.875000000    10.687999725    18.871000290
-    583      0   6 -0.380000    15.434000015     9.550000191    19.166000366
-    584      0  11 -0.500000    15.036000252    11.746999741    18.715000153
-    585      0   2  0.280000    15.424054146    12.679033279    18.510971069
-    586      0   3  0.120000    13.564000130    11.572999954    18.836000443
-    587      0   4  0.100000    13.474464417    10.696401596    19.477605820
-    588      0   5  0.380000    12.935999870    11.227000237    17.469999313
-    589      0   6 -0.380000    11.720000267    11.039999962    17.427999496
-    590      0  12 -0.200000    12.932999611    12.737000465    19.579999924
-    591      0   4  0.100000    11.860553741    12.547567368    19.625556946
-    592      0   4  0.100000    13.367670059    12.754883766    20.579420090
-    593      0   5  0.380000    13.140000343    14.093999863    18.958000183
-    594      0   6 -0.350000    14.109000206    14.303000450    18.211999893
-    595      0   8 -0.380000    12.267000198    14.963000298    19.264999390
-    596      0   9  0.350000    12.695192337    15.899699211    19.252908707
-    597      0  11 -0.500000    13.725000381    11.173999786    16.424999237
-    598      0   2  0.280000    14.713005066    11.441411018    16.540052414
-    599      0   3  0.120000    13.256999969    10.744999886    15.081000328
-    600      0   4  0.100000    12.264418602    10.301728249    15.160951614
-    601      0   5  0.380000    14.274999619     9.687000275    14.612000465
-    602      0   6 -0.380000    14.930000305     9.862000465    13.567999840
-    603      0  12 -0.200000    13.199999809    11.913999557    14.071000099
-    604      0   4  0.100000    14.121270180    12.493051529    14.134719849
-    605      0   4  0.100000    13.091276169    11.516075134    13.062071800
-    606      0  16  0.000000    12.000000000    12.819000244    14.399000168
-    607      0  16 -0.100000    12.119000435    13.852999687    15.331999779
-    608      0   4  0.100000    13.067806244    14.011770248    15.844503403
-    609      0  16 -0.100000    10.774999619    12.616999626    13.762000084
-    610      0   4  0.100000    10.673528671    11.813380241    13.032616615
-    611      0  16 -0.100000    11.045000076    14.675000191    15.609999657
-    612      0   4  0.100000    11.163392067    15.500525475    16.311847687
-    613      0  16 -0.100000     9.675999641    13.432999611    14.048000336
-    614      0   4  0.100000     8.726944923    13.273748398    13.536108017
-    615      0  16  0.030000     9.802000046    14.456000328    14.996000290
-    616      0   8 -0.380000     8.739999771    15.265000343    15.269000053
-    617      0   9  0.350000     9.048466682    16.247716904    15.272980690
-    618      0  11 -0.500000    14.342000008     8.640000343    15.421999931
-    619      0   2  0.280000    13.638368607     8.505084991    16.162000656
-    620      0   3  0.120000    15.444999695     7.666999817    15.246000290
-    621      0   4  0.100000    16.332574844     8.216528893    14.932426453
-    622      0   5  0.380000    15.170999527     6.532999992    14.279999733
-    623      0   6 -0.380000    16.093000412     5.704999924    14.038999557
-    624      0  10 -0.300000    15.680000305     7.098999977    16.681999207
-    625      0   4  0.100000    16.535034180     6.423069000    16.670495987
-    626      0   4  0.100000    15.876356125     7.920741558    17.370683670
-    627      0   4  0.100000    14.792826653     6.556271553    17.008296967
-    628      0  11 -0.500000    13.965999603     6.501999855    13.739000320
-    629      0   2  0.280000    13.318986893     7.281283855    13.926057816
-    630      0   3  0.120000    13.512000084     5.394999981    12.878000259
-    631      0   4  0.100000    14.292015076     4.641647816    12.988171577
-    632      0  18  0.140000    13.310999870     5.853000164    11.454999924
-    633      0  19 -0.570000    13.732999802     6.928999901    11.026000023
-    634      0  19 -0.570000    12.703000069     4.973000050    10.746000290
-    635      0  12 -0.200000    12.265999794     4.769000053    13.501000404
-    636      0   4  0.100000    11.471806526     5.515164375    13.476576805
-    637      0   4  0.100000    11.959742546     3.937092304    12.866779327
-    638      0   5  0.380000    12.538000107     4.303999901    14.921999931
-    639      0   6 -0.380000    11.982000351     4.848999977    15.885999680
-    640      0  15 -0.560000    13.406999588     3.298000097    15.015000343
-    641      0   2  0.280000    13.826193810     2.899175167    14.162875175
-    642      0   2  0.280000    13.659525871     2.919377804    15.938999176
-
-Bonds
-
-     1   1      1      5
-     2   2      1      3
-     3   2      1      4
-     4   2      1      2
-     5   3      5      7
-     6   4      5      9
-     7   5      5      6
-     8   6      7      8
-     9   7      7     17
-    10   8      9     13
-    11   9      9     11
-    12  10     10      9
-    13  11     11     12
-    14  12     14     13
-    15  12     15     13
-    16  12     16     13
-    17  13     19     17
-    18  14     18     17
-    19   3     19     21
-    20   4     19     23
-    21   5     19     20
-    22   6     21     22
-    23   7     21     31
-    24   8     23     27
-    25   9     23     25
-    26  10     24     23
-    27  11     25     26
-    28  12     28     27
-    29  12     29     27
-    30  12     30     27
-    31  13     33     31
-    32  14     32     31
-    33   3     33     35
-    34  15     33     37
-    35   5     33     34
-    36   6     35     36
-    37   7     35     41
-    38  16     37     40
-    39  17     38     37
-    40  17     39     37
-    41  18     40    562
-    42  13     43     41
-    43  14     42     41
-    44   3     43     45
-    45  15     43     47
-    46   5     43     44
-    47   6     45     46
-    48   7     45     51
-    49  16     47     50
-    50  17     48     47
-    51  17     49     47
-    52  18     50    450
-    53  13     52     51
-    54  19     51     54
-    55   3     52     57
-    56  15     52     59
-    57   5     52     53
-    58  20     54     62
-    59  17     55     54
-    60  17     56     54
-    61   6     57     58
-    62   7     57     65
-    63  20     59     62
-    64  17     60     59
-    65  17     61     59
-    66  17     63     62
-    67  17     64     62
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-   756  72    410    409    413
-   757  72    410    409    408
-   758  70    408    411    415
-   759  72    412    411    408
-   760  72    412    411    415
-   761  70    417    413    409
-   762  72    414    413    417
-   763  72    414    413    409
-   764  70    411    415    417
-   765  72    416    415    411
-   766  72    416    415    417
-   767  86    418    417    415
-   768  86    418    417    413
-   769  70    415    417    413
-   770  87    419    418    417
-   771  21    422    420    403
-   772  22    421    420    422
-   773  23    421    420    403
-   774   3    424    422    426
-   775  24    424    422    420
-   776   5    423    422    424
-   777  25    426    422    420
-   778   7    423    422    426
-   779  26    423    422    420
-   780   9    422    424    425
-   781  10    425    424    434
-   782  11    422    424    434
-   783  12    428    426    430
-   784  13    422    426    430
-   785  14    427    426    430
-   786  15    422    426    428
-   787  16    427    426    428
-   788  17    422    426    427
-   789  18    426    428    429
-   790  19    431    430    426
-   791  19    432    430    426
-   792  19    433    430    426
-   793  20    431    430    432
-   794  20    431    430    433
-   795  20    432    430    433
-   796  74    424    434    436
-   797  75    435    434    436
-   798  23    435    434    424
-   799  76    439    436    434
-   800  77    437    436    439
-   801  77    438    436    439
-   802  78    437    436    434
-   803  78    438    436    434
-   804  79    437    436    438
-   805  80    440    439    436
-   806  10    440    439    441
-   807  81    441    439    436
-   808  21    443    441    439
-   809  22    442    441    443
-   810  23    442    441    439
-   811  27    445    443    447
-   812  24    445    443    441
-   813   5    444    443    445
-   814  28    441    443    447
-   815  29    444    443    447
-   816  26    444    443    441
-   817   9    443    445    446
-   818  10    446    445    451
-   819  11    443    445    451
-   820  30    443    447    450
-   821  31    448    447    450
-   822  31    449    447    450
-   823  32    443    447    448
-   824  32    443    447    449
-   825  33    448    447    449
-   826  34    447    450     50
-   827  21    453    451    445
-   828  22    452    451    453
-   829  23    452    451    445
-   830   3    455    453    457
-   831  24    455    453    451
-   832   5    454    453    455
-   833  25    457    453    451
-   834   7    454    453    457
-   835  26    454    453    451
-   836   9    453    455    456
-   837  10    456    455    470
-   838  11    453    455    470
-   839  45    462    457    459
-   840  13    453    457    462
-   841  14    458    457    462
-   842  46    453    457    459
-   843  47    458    457    459
-   844  17    453    457    458
-   845  48    457    459    466
-   846  49    460    459    466
-   847  49    461    459    466
-   848  50    460    459    457
-   849  50    461    459    457
-   850  33    460    459    461
-   851  19    463    462    457
-   852  19    464    462    457
-   853  19    465    462    457
-   854  20    463    462    464
-   855  20    463    462    465
-   856  20    464    462    465
-   857  51    467    466    459
-   858  51    468    466    459
-   859  51    469    466    459
-   860  20    467    466    468
-   861  20    467    466    469
-   862  20    468    466    469
-   863  21    472    470    455
-   864  22    471    470    472
-   865  23    471    470    455
-   866   3    474    472    476
-   867  24    474    472    470
-   868   5    473    472    474
-   869  25    476    472    470
-   870   7    473    472    476
-   871  26    473    472    470
-   872   9    472    474    475
-   873  10    475    474    489
-   874  11    472    474    489
-   875  45    481    476    478
-   876  13    472    476    481
-   877  14    477    476    481
-   878  46    472    476    478
-   879  47    477    476    478
-   880  17    472    476    477
-   881  48    476    478    485
-   882  49    479    478    485
-   883  49    480    478    485
-   884  50    479    478    476
-   885  50    480    478    476
-   886  33    479    478    480
-   887  19    482    481    476
-   888  19    483    481    476
-   889  19    484    481    476
-   890  20    482    481    483
-   891  20    482    481    484
-   892  20    483    481    484
-   893  51    486    485    478
-   894  51    487    485    478
-   895  51    488    485    478
-   896  20    486    485    487
-   897  20    486    485    488
-   898  20    487    485    488
-   899  21    491    489    474
-   900  22    490    489    491
-   901  23    490    489    474
-   902   3    493    491    495
-   903  24    493    491    489
-   904   5    492    491    493
-   905  25    495    491    489
-   906   7    492    491    495
-   907  26    492    491    489
-   908   9    491    493    494
-   909  10    494    493    508
-   910  11    491    493    508
-   911  45    500    495    497
-   912  13    491    495    500
-   913  14    496    495    500
-   914  46    491    495    497
-   915  47    496    495    497
-   916  17    491    495    496
-   917  48    495    497    504
-   918  49    498    497    504
-   919  49    499    497    504
-   920  50    498    497    495
-   921  50    499    497    495
-   922  33    498    497    499
-   923  19    501    500    495
-   924  19    502    500    495
-   925  19    503    500    495
-   926  20    501    500    502
-   927  20    501    500    503
-   928  20    502    500    503
-   929  51    505    504    497
-   930  51    506    504    497
-   931  51    507    504    497
-   932  20    505    504    506
-   933  20    505    504    507
-   934  20    506    504    507
-   935  35    509    508    511
-   936  21    509    508    493
-   937  36    493    508    511
-   938  27    514    509    516
-   939  24    514    509    508
-   940   5    510    509    514
-   941  28    508    509    516
-   942  29    510    509    516
-   943  26    510    509    508
-   944  37    508    511    519
-   945  38    512    511    508
-   946  38    513    511    508
-   947  39    512    511    519
-   948  39    513    511    519
-   949  33    512    511    513
-   950   9    509    514    515
-   951  10    515    514    522
-   952  11    509    514    522
-   953  40    509    516    519
-   954  39    517    516    519
-   955  39    518    516    519
-   956  32    509    516    517
-   957  32    509    516    518
-   958  33    517    516    518
-   959  41    511    519    516
-   960  39    520    519    511
-   961  39    521    519    511
-   962  39    520    519    516
-   963  39    521    519    516
-   964  33    520    519    521
-   965  74    514    522    524
-   966  75    523    522    524
-   967  23    523    522    514
-   968  76    527    524    522
-   969  77    525    524    527
-   970  77    526    524    527
-   971  78    525    524    522
-   972  78    526    524    522
-   973  79    525    524    526
-   974  80    528    527    524
-   975  10    528    527    529
-   976  81    529    527    524
-   977  21    531    529    527
-   978  22    530    529    531
-   979  23    530    529    527
-   980  53    533    531    535
-   981  24    533    531    529
-   982   5    532    531    533
-   983  54    535    531    529
-   984  55    532    531    535
-   985  26    532    531    529
-   986   9    531    533    534
-   987  10    534    533    539
-   988  11    531    533    539
-   989  56    531    535    536
-   990  56    531    535    537
-   991  56    531    535    538
-   992  20    536    535    537
-   993  20    536    535    538
-   994  20    537    535    538
-   995  21    541    539    533
-   996  22    540    539    541
-   997  23    540    539    533
-   998   3    543    541    545
-   999  24    543    541    539
-  1000   5    542    541    543
-  1001  25    545    541    539
-  1002   7    542    541    545
-  1003  26    542    541    539
-  1004   9    541    543    544
-  1005  10    544    543    553
-  1006  11    541    543    553
-  1007  12    547    545    549
-  1008  13    541    545    549
-  1009  14    546    545    549
-  1010  15    541    545    547
-  1011  16    546    545    547
-  1012  17    541    545    546
-  1013  18    545    547    548
-  1014  19    550    549    545
-  1015  19    551    549    545
-  1016  19    552    549    545
-  1017  20    550    549    551
-  1018  20    550    549    552
-  1019  20    551    549    552
-  1020  21    555    553    543
-  1021  22    554    553    555
-  1022  23    554    553    543
-  1023  27    557    555    559
-  1024  24    557    555    553
-  1025   5    556    555    557
-  1026  28    553    555    559
-  1027  29    556    555    559
-  1028  26    556    555    553
-  1029   9    555    557    558
-  1030  10    558    557    563
-  1031  11    555    557    563
-  1032  30    555    559    562
-  1033  31    560    559    562
-  1034  31    561    559    562
-  1035  32    555    559    560
-  1036  32    555    559    561
-  1037  33    560    559    561
-  1038  34    559    562     40
-  1039  35    564    563    566
-  1040  21    564    563    557
-  1041  36    557    563    566
-  1042  27    569    564    571
-  1043  24    569    564    563
-  1044   5    565    564    569
-  1045  28    563    564    571
-  1046  29    565    564    571
-  1047  26    565    564    563
-  1048  37    563    566    574
-  1049  38    567    566    563
-  1050  38    568    566    563
-  1051  39    567    566    574
-  1052  39    568    566    574
-  1053  33    567    566    568
-  1054   9    564    569    570
-  1055  10    570    569    577
-  1056  11    564    569    577
-  1057  40    564    571    574
-  1058  39    572    571    574
-  1059  39    573    571    574
-  1060  32    564    571    572
-  1061  32    564    571    573
-  1062  33    572    571    573
-  1063  41    566    574    571
-  1064  39    575    574    566
-  1065  39    576    574    566
-  1066  39    575    574    571
-  1067  39    576    574    571
-  1068  33    575    574    576
-  1069  74    569    577    579
-  1070  75    578    577    579
-  1071  23    578    577    569
-  1072  76    582    579    577
-  1073  77    580    579    582
-  1074  77    581    579    582
-  1075  78    580    579    577
-  1076  78    581    579    577
-  1077  79    580    579    581
-  1078  80    583    582    579
-  1079  10    583    582    584
-  1080  81    584    582    579
-  1081  21    586    584    582
-  1082  22    585    584    586
-  1083  23    585    584    582
-  1084  27    588    586    590
-  1085  24    588    586    584
-  1086   5    587    586    588
-  1087  28    584    586    590
-  1088  29    587    586    590
-  1089  26    587    586    584
-  1090   9    586    588    589
-  1091  10    589    588    597
-  1092  11    586    588    597
-  1093  62    586    590    593
-  1094  63    591    590    593
-  1095  63    592    590    593
-  1096  32    586    590    591
-  1097  32    586    590    592
-  1098  33    591    590    592
-  1099  83    594    593    595
-  1100  65    594    593    590
-  1101  84    595    593    590
-  1102  85    593    595    596
-  1103  21    599    597    588
-  1104  22    598    597    599
-  1105  23    598    597    588
-  1106  27    601    599    603
-  1107  24    601    599    597
-  1108   5    600    599    601
-  1109  28    597    599    603
-  1110  29    600    599    603
-  1111  26    600    599    597
-  1112   9    599    601    602
-  1113  10    602    601    618
-  1114  11    599    601    618
-  1115  68    599    603    606
-  1116  69    604    603    606
-  1117  69    605    603    606
-  1118  32    599    603    604
-  1119  32    599    603    605
-  1120  33    604    603    605
-  1121  70    607    606    609
-  1122  71    603    606    607
-  1123  71    603    606    609
-  1124  70    611    607    606
-  1125  72    608    607    611
-  1126  72    608    607    606
-  1127  70    606    609    613
-  1128  72    610    609    606
-  1129  72    610    609    613
-  1130  70    615    611    607
-  1131  72    612    611    615
-  1132  72    612    611    607
-  1133  70    609    613    615
-  1134  72    614    613    609
-  1135  72    614    613    615
-  1136  86    616    615    613
-  1137  86    616    615    611
-  1138  70    613    615    611
-  1139  87    617    616    615
-  1140  21    620    618    601
-  1141  22    619    618    620
-  1142  23    619    618    601
-  1143  53    622    620    624
-  1144  24    622    620    618
-  1145   5    621    620    622
-  1146  54    624    620    618
-  1147  55    621    620    624
-  1148  26    621    620    618
-  1149   9    620    622    623
-  1150  10    623    622    628
-  1151  11    620    622    628
-  1152  56    620    624    625
-  1153  56    620    624    626
-  1154  56    620    624    627
-  1155  20    625    624    626
-  1156  20    625    624    627
-  1157  20    626    624    627
-  1158  21    630    628    622
-  1159  22    629    628    630
-  1160  23    629    628    622
-  1161  88    635    630    632
-  1162  89    628    630    632
-  1163  90    631    630    632
-  1164  28    628    630    635
-  1165  29    631    630    635
-  1166  26    631    630    628
-  1167  91    633    632    634
-  1168  92    630    632    633
-  1169  92    630    632    634
-  1170  62    630    635    638
-  1171  63    636    635    638
-  1172  63    637    635    638
-  1173  32    630    635    636
-  1174  32    630    635    637
-  1175  33    636    635    637
-  1176  64    639    638    640
-  1177  65    639    638    635
-  1178  66    635    638    640
-  1179  67    641    640    638
-  1180  67    642    640    638
-  1181  61    641    640    642
-
-Dihedrals
-
-     1   1      3      1      5      7
-     2   2      3      1      5      9
-     3   3      3      1      5      6
-     4   1      4      1      5      7
-     5   2      4      1      5      9
-     6   3      4      1      5      6
-     7   1      2      1      5      7
-     8   2      2      1      5      9
-     9   3      2      1      5      6
-    10   4      9      5      7      8
-    11   5      9      5      7     17
-    12   6      1      5      7      8
-    13   7      1      5      7     17
-    14   8      6      5      7      8
-    15   9      6      5      7     17
-    16  10      7      5      9     13
-    17  11      7      5      9     11
-    18  12      7      5      9     10
-    19  13      1      5      9     13
-    20  14      1      5      9     11
-    21  15      1      5      9     10
-    22  16      6      5      9     13
-    23  17      6      5      9     11
-    24  18      6      5      9     10
-    25  19      8      7     17     19
-    26  20      8      7     17     18
-    27  21      5      7     17     19
-    28  22      5      7     17     18
-    29  23     11      9     13     14
-    30  23     11      9     13     15
-    31  23     11      9     13     16
-    32  24      5      9     13     14
-    33  24      5      9     13     15
-    34  24      5      9     13     16
-    35  25     10      9     13     14
-    36  25     10      9     13     15
-    37  25     10      9     13     16
-    38  26     13      9     11     12
-    39  27      5      9     11     12
-    40  28     10      9     11     12
-    41  29     21     19     17      7
-    42  30     23     19     17      7
-    43  31     20     19     17      7
-    44  32     21     19     17     18
-    45  33     23     19     17     18
-    46  34     20     19     17     18
-    47   4     23     19     21     22
-    48   5     23     19     21     31
-    49  35     17     19     21     22
-    50  36     17     19     21     31
-    51   8     20     19     21     22
-    52   9     20     19     21     31
-    53  10     21     19     23     27
-    54  11     21     19     23     25
-    55  12     21     19     23     24
-    56  37     17     19     23     27
-    57  38     17     19     23     25
-    58  39     17     19     23     24
-    59  16     20     19     23     27
-    60  17     20     19     23     25
-    61  18     20     19     23     24
-    62  19     22     21     31     33
-    63  20     22     21     31     32
-    64  21     19     21     31     33
-    65  22     19     21     31     32
-    66  23     25     23     27     28
-    67  23     25     23     27     29
-    68  23     25     23     27     30
-    69  24     19     23     27     28
-    70  24     19     23     27     29
-    71  24     19     23     27     30
-    72  25     24     23     27     28
-    73  25     24     23     27     29
-    74  25     24     23     27     30
-    75  26     27     23     25     26
-    76  27     19     23     25     26
-    77  28     24     23     25     26
-    78  29     35     33     31     21
-    79  40     37     33     31     21
-    80  31     34     33     31     21
-    81  32     35     33     31     32
-    82  41     37     33     31     32
-    83  34     34     33     31     32
-    84  42     37     33     35     36
-    85  43     37     33     35     41
-    86  35     31     33     35     36
-    87  36     31     33     35     41
-    88   8     34     33     35     36
-    89   9     34     33     35     41
-    90  44     35     33     37     40
-    91  45     35     33     37     38
-    92  45     35     33     37     39
-    93  46     31     33     37     40
-    94  47     31     33     37     38
-    95  47     31     33     37     39
-    96  48     34     33     37     40
-    97  49     34     33     37     38
-    98  49     34     33     37     39
-    99  19     36     35     41     43
-   100  20     36     35     41     42
-   101  21     33     35     41     43
-   102  22     33     35     41     42
-   103  50     33     37     40    562
-   104  51     38     37     40    562
-   105  51     39     37     40    562
-   106  52     37     40    562    559
-   107  29     45     43     41     35
-   108  40     47     43     41     35
-   109  31     44     43     41     35
-   110  32     45     43     41     42
-   111  41     47     43     41     42
-   112  34     44     43     41     42
-   113  42     47     43     45     46
-   114  43     47     43     45     51
-   115  35     41     43     45     46
-   116  36     41     43     45     51
-   117   8     44     43     45     46
-   118   9     44     43     45     51
-   119  44     45     43     47     50
-   120  45     45     43     47     48
-   121  45     45     43     47     49
-   122  46     41     43     47     50
-   123  47     41     43     47     48
-   124  47     41     43     47     49
-   125  48     44     43     47     50
-   126  49     44     43     47     48
-   127  49     44     43     47     49
-   128  19     46     45     51     52
-   129  53     46     45     51     54
-   130  21     43     45     51     52
-   131  54     43     45     51     54
-   132  50     43     47     50    450
-   133  51     48     47     50    450
-   134  51     49     47     50    450
-   135  52     47     50    450    447
-   136  55     57     52     51     54
-   137  56     59     52     51     54
-   138  57     53     52     51     54
-   139  29     57     52     51     45
-   140  40     59     52     51     45
-   141  31     53     52     51     45
-   142  58     52     51     54     62
-   143  59     52     51     54     55
-   144  59     52     51     54     56
-   145  60     45     51     54     62
-   146  61     45     51     54     55
-   147  61     45     51     54     56
-   148  42     59     52     57     58
-   149  43     59     52     57     65
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-  1731  49    631    630    635    637
-  1732 104    639    638    635    630
-  1733 105    640    638    635    630
-  1734 106    639    638    635    636
-  1735 107    640    638    635    636
-  1736 106    639    638    635    637
-  1737 107    640    638    635    637
-  1738 108    639    638    640    641
-  1739 108    639    638    640    642
-  1740 109    635    638    640    641
-  1741 109    635    638    640    642
-
-Impropers
-
-     1   1      5      7     17      8 
-     2   2     18     17     19      7 
-     3   1     19     21     31     22 
-     4   2     32     31     33     21 
-     5   1     33     35     41     36 
-     6   2     42     41     43     35 
-     7   1     43     45     51     46 
-     8   3     45     51     52     54 
-     9   1     52     57     65     58 
-    10   2     66     65     67     57 
-    11   1     67     69     76     70 
-    12   2     77     76     78     69 
-    13   1     78     80     95     81 
-    14   2     96     95     97     80 
-    15   1     97     99    111    100 
-    16   2    112    111    113     99 
-    17   1    113    115    121    116 
-    18   2    122    121    123    115 
-    19   1    123    125    144    126 
-    20   4    136    137    141    138 
-    21   5    139    138    140    137 
-    22   5    142    141    143    137 
-    23   2    145    144    146    125 
-    24   1    146    148    155    149 
-    25   2    156    155    157    148 
-    26   1    157    159    169    160 
-    27   6    161    164    166    165 
-    28   7    167    166    168    164 
-    29   2    170    169    171    159 
-    30   1    171    173    189    174 
-    31   8    175    178    181    179 
-    32   9    180    179    178    183 
-    33   9    182    181    185    178 
-    34   9    184    183    179    187 
-    35   9    186    185    187    181 
-    36   9    188    187    183    185 
-    37   2    190    189    191    173 
-    38   1    191    193    203    194 
-    39   6    195    198    200    199 
-    40   7    201    200    202    198 
-    41   2    204    203    205    193 
-    42   1    205    207    219    208 
-    43   2    220    219    221    207 
-    44   1    221    223    229    224 
-    45   2    230    229    231    223 
-    46   1    231    233    252    234 
-    47   4    244    245    249    246 
-    48   5    247    246    248    245 
-    49   5    250    249    251    245 
-    50   2    253    252    254    233 
-    51   1    254    256    271    257 
-    52   3    256    271    272    274 
-    53   1    272    277    285    278 
-    54  10    286    285    287    277 
-    55  11    287    290    292    291 
-    56   2    293    292    294    290 
-    57   1    294    296    306    297 
-    58   3    296    306    307    309 
-    59   1    307    312    320    313 
-    60   2    321    320    322    312 
-    61   1    322    324    336    325 
-    62  12    329    332    333    334 
-    63   2    337    336    338    324 
-    64   1    338    340    346    341 
-    65   2    347    346    348    340 
-    66   1    348    350    365    351 
-    67   2    366    365    367    350 
-    68   1    367    369    375    370 
-    69   2    376    375    377    369 
-    70   1    377    379    385    380 
-    71   2    386    385    387    379 
-    72   1    387    389    399    390 
-    73   2    400    399    401    389 
-    74   1    401    403    420    404 
-    75   8    405    408    411    409 
-    76   9    410    409    408    413 
-    77   9    412    411    415    408 
-    78   9    414    413    409    417 
-    79   9    416    415    417    411 
-    80  13    418    417    415    413 
-    81   2    421    420    422    403 
-    82   1    422    424    434    425 
-    83  10    435    434    436    424 
-    84  11    436    439    441    440 
-    85   2    442    441    443    439 
-    86   1    443    445    451    446 
-    87   2    452    451    453    445 
-    88   1    453    455    470    456 
-    89   2    471    470    472    455 
-    90   1    472    474    489    475 
-    91   2    490    489    491    474 
-    92   1    491    493    508    494 
-    93   3    493    508    509    511 
-    94   1    509    514    522    515 
-    95  10    523    522    524    514 
-    96  11    524    527    529    528 
-    97   2    530    529    531    527 
-    98   1    531    533    539    534 
-    99   2    540    539    541    533 
-   100   1    541    543    553    544 
-   101   2    554    553    555    543 
-   102   1    555    557    563    558 
-   103   3    557    563    564    566 
-   104   1    564    569    577    570 
-   105  10    578    577    579    569 
-   106  11    579    582    584    583 
-   107   2    585    584    586    582 
-   108   1    586    588    597    589 
-   109  12    590    593    594    595 
-   110   2    598    597    599    588 
-   111   1    599    601    618    602 
-   112   8    603    606    609    607 
-   113   9    608    607    606    611 
-   114   9    610    609    613    606 
-   115   9    612    611    607    615 
-   116   9    614    613    615    609 
-   117  13    616    615    613    611 
-   118   2    619    618    620    601 
-   119   1    620    622    628    623 
-   120   2    629    628    630    622 
-   121  14    630    632    634    633 
-   122   6    635    638    640    639 
-   123   7    641    640    642    638 
-
diff --git a/tools/msi2lmp/test/correct/data.nylon b/tools/msi2lmp/test/correct/data.nylon
deleted file mode 100644
index 0ebeb8c640..0000000000
--- a/tools/msi2lmp/test/correct/data.nylon
+++ /dev/null
@@ -1,898 +0,0 @@
-LAMMPS data file for nylon
-
-    117 atoms
-    116 bonds
-    219 angles
-    311 dihedrals
-     11 impropers
-
-   8 atom types
-  10 bond types
-  19 angle types
-  25 dihedral types
-   3 improper types
-
-    -2.085999966    11.720000267 xlo xhi
-     3.098999977    22.469999313 ylo yhi
-    -1.845999956    35.515998840 zlo zhi
-
-Masses
-
-   1  12.011150
-   2  14.006700
-   3  12.011150
-   4  15.999400
-   5   1.007970
-   6   1.007970
-   7  15.999400
-   8  14.006700
-
-Nonbond Coeffs
-
-   1   0.0389999952   3.8754094636 
-   2   0.1669999743   3.5012320066 
-   3   0.1479999981   3.6170487995 
-   4   0.2280000124   2.8597848722 
-   5   0.0380000011   2.4499714540 
-   6   0.0000000000   0.0000000000 
-   7   0.2280000124   2.8597848722 
-   8   0.1669999743   3.5012320066 
-
-Bond Coeffs
-
-  1   322.7158     1.5260 
-  2   340.6175     1.1050 
-  3   356.5988     1.4700 
-  4   377.5752     1.4600 
-  5   388.0000     1.3200 
-  6   483.4512     1.0260 
-  7   615.3220     1.2300 
-  8   283.0924     1.5200 
-  9   540.0000     1.2500 
- 10   457.4592     1.0260 
-
-Angle Coeffs
-
-  1    44.4000   110.0000 
-  2    50.0000   109.5000 
-  3    39.5000   106.4000 
-  4    57.3000   109.5000 
-  5    46.6000   110.5000 
-  6    50.0000   109.5000 
-  7    51.5000   109.5000 
-  8   111.0000   118.0000 
-  9    35.0000   122.0000 
- 10    37.5000   115.0000 
- 11    68.0000   120.0000 
- 12    53.5000   114.1000 
- 13    68.0000   120.0000 
- 14    46.6000   110.5000 
- 15    45.0000   109.5000 
- 16    68.0000   120.0000 
- 17   145.0000   123.0000 
- 18    41.6000   110.0000 
- 19    36.0000   105.5000 
-
-Dihedral Coeffs
-
-  1     0.1581     1.0000     3.0000 
-  2     0.1581     1.0000     3.0000 
-  3     0.1581     1.0000     3.0000 
-  4     0.1581     1.0000     3.0000 
-  5     0.0889     1.0000     3.0000 
-  6     0.0889     1.0000     3.0000 
-  7     0.1581     1.0000     3.0000 
-  8     0.1581     1.0000     3.0000 
-  9     0.1581     1.0000     3.0000 
- 10     0.0000     1.0000     0.0000 
- 11     0.0000     1.0000     0.0000 
- 12     0.0000     1.0000     0.0000 
- 13     0.0000     1.0000     0.0000 
- 14     3.8000    -1.0000     2.0000 
- 15     3.2000    -1.0000     2.0000 
- 16     1.8000    -1.0000     2.0000 
- 17     1.2000    -1.0000     2.0000 
- 18     0.0000     1.0000     0.0000 
- 19     0.0000     1.0000     0.0000 
- 20     0.0000     1.0000     0.0000 
- 21     0.0000     1.0000     0.0000 
- 22     0.1581     1.0000     3.0000 
- 23     0.1581     1.0000     3.0000 
- 24     0.0000     1.0000     0.0000 
- 25     0.0000     1.0000     0.0000 
-
-Improper Coeffs
-
-  1    10.0000    -1.0000     2.0000 
-  2    10.0000    -1.0000     2.0000 
-  3    11.6000    -1.0000     2.0000 
-
-Atoms
-
-      1      0   1  0.220000     1.493000031    20.593999863    -0.449999988
-      2      0   1 -0.200000     2.328000069    19.871000290     0.623000026
-      3      0   1 -0.200000     2.887000084    20.902999878     1.621000051
-      4      0   1 -0.200000     3.533999920    20.169000626     2.809999943
-      5      0   1 -0.200000     4.085000038    21.201000214     3.812999964
-      6      0   1  0.020000     4.731999874    20.466999054     5.001999855
-      7      0   2 -0.500000     5.270999908    21.479000092     5.985000134
-      8      0   3  0.380000     6.477000237    21.142000198     6.829999924
-      9      0   4 -0.380000     7.435999870    22.232000351     7.244999886
-     10      0   1 -0.200000     6.728000164    19.687000275     7.267000198
-     11      0   1 -0.200000     7.763999939    19.665000916     8.406999588
-     12      0   1 -0.200000     7.464000225    18.486000061     9.350999832
-     13      0   1 -0.200000     8.416000366    18.541000366    10.560999870
-     14      0   3  0.380000     8.112999916    17.364999771    11.506999969
-     15      0   4 -0.380000     6.711999893    16.809000015    11.597000122
-     16      0   5  0.100000     2.111000061    20.704999924    -1.401000023
-     17      0   5  0.100000     1.195999980    21.625999451    -0.067000002
-     18      0   5  0.100000     3.191999912    19.319000244     0.125000000
-     19      0   5  0.100000     1.669999957    19.124000549     1.179000020
-     20      0   5  0.100000     3.670000076    21.548999786     1.101999998
-     21      0   5  0.100000     2.039000034    21.563999176     1.998999953
-     22      0   5  0.100000     4.388000011    19.513999939     2.434000015
-     23      0   5  0.100000     2.753999949    19.517999649     3.325999975
-     24      0   5  0.100000     4.866000175    21.853000641     3.298000097
-     25      0   5  0.100000     3.232000113    21.857000351     4.190000057
-     26      0   5  0.100000     5.585000038    19.811000824     4.625999928
-     27      0   5  0.100000     3.951999903    19.815999985     5.518000126
-     28      0   6  0.280000     4.782000065    22.469999313     6.085999966
-     29      0   5  0.100000     7.124000072    19.086999893     6.382999897
-     30      0   5  0.100000     5.751999855    19.225000381     7.632999897
-     31      0   5  0.100000     8.809000015    19.542999268     7.967999935
-     32      0   5  0.100000     7.709000111    20.642000198     8.989999771
-     33      0   5  0.100000     7.614999771    17.503000259     8.793999672
-     34      0   5  0.100000     6.385000229    18.555000305     9.713999748
-     35      0   5  0.100000     9.494999886    18.468999863    10.199000359
-     36      0   5  0.100000     8.267000198    19.524000168    11.118000031
-     37      0   2 -0.500000     9.217000008    16.766000748    12.345000267
-     38      0   1  0.020000     8.902999878    16.179000854    13.701000214
-     39      0   1 -0.200000     9.892000198    15.039999962    14.008999825
-     40      0   1 -0.200000     9.138999939    13.871000290    14.671999931
-     41      0   1 -0.200000    10.074000359    12.652999878    14.779999733
-     42      0   1 -0.200000     9.317999840    11.480999947    15.434000015
-     43      0   1  0.020000    10.253000259    10.262000084    15.543000221
-     44      0   2 -0.500000     9.512000084     9.114000320    16.184000015
-     45      0   3  0.380000    10.263999939     8.095999718    17.007999420
-     46      0   4 -0.380000    11.720000267     8.319999695    17.337999344
-     47      0   1 -0.200000     9.545000076     6.831999779    17.513000488
-     48      0   1 -0.200000    10.385999680     6.170000076    18.621000290
-     49      0   1 -0.200000     9.451999664     5.482999802    19.634000778
-     50      0   1 -0.200000    10.281999588     4.934999943    20.809999466
-     51      0   5  0.100000    10.808575630     5.755126953    21.298067093
-     52      0   5  0.100000    11.006152153     4.209916592    20.438573837
-     53      0   3  0.380000     9.347999573     4.250999928    21.825000763
-     54      0   4 -0.380000     9.854000092     3.098999977    22.659999847
-     55      0   6  0.280000    10.260000229    16.757999420    11.965000153
-     56      0   5  0.100000     8.998000145    16.989000320    14.496999741
-     57      0   5  0.100000     7.839000225    15.769000053    13.699999809
-     58      0   5  0.100000    10.701999664    15.418999672    14.715999603
-     59      0   5  0.100000    10.373000145    14.680000305    13.039999962
-     60      0   5  0.100000     8.796999931    14.180999756    15.713999748
-     61      0   5  0.100000     8.229999542    13.597000122    14.039999962
-     62      0   5  0.100000    10.979000092    12.923000336    15.418000221
-     63      0   5  0.100000    10.421999931    12.345999718    13.739000320
-     64      0   5  0.100000     8.970999718    11.786999702    16.475999832
-     65      0   5  0.100000     8.413000107    11.208999634    14.796999931
-     66      0   5  0.100000    11.159000397    10.532999992    16.180000305
-     67      0   5  0.100000    10.600999832     9.956000328    14.501000404
-     68      0   6  0.280000     8.413999557     9.017000198    16.048999786
-     69      0   5  0.100000     9.411000252     6.098999977    16.649999619
-     70      0   5  0.100000     8.522999763     7.116000175    17.930999756
-     71      0   5  0.100000    11.081000328     5.394000053    18.159000397
-     72      0   5  0.100000    11.005000114     6.965000153    19.155000687
-     73      0   5  0.100000     8.904000282     4.623000145    19.124000549
-     74      0   5  0.100000     8.692000389     6.237999916    20.024999619
-     75      0   2 -0.500000     7.925000191     4.731999874    21.985000610
-     76      0   1  0.020000     7.053999901     4.160999775    23.077999115
-     77      0   1 -0.200000     6.034999847     5.223000050    23.531999588
-     78      0   1 -0.200000     5.895999908     5.179999828    25.065000534
-     79      0   1 -0.200000     5.052000046     6.377999783    25.538000107
-     80      0   1 -0.200000     4.921000004     6.340000153    27.072000504
-     81      0   1  0.020000     4.077000141     7.538000107    27.545999527
-     82      0   2 -0.500000     3.948999882     7.500999928    29.049999237
-     83      0   3  0.380000     2.717999935     8.065999985    29.716999054
-     84      0   4 -0.380000     1.600000024     8.638999939    28.878000259
-     85      0   1 -0.200000     2.601000071     8.059000015    31.252000809
-     86      0   1 -0.200000     1.139000058     8.319000244    31.658000946
-     87      0   1 -0.200000     0.828000009     7.570000172    32.967998505
-     88      0   1 -0.200000    -0.667999983     7.721000195    33.304000854
-     89      0   3  0.450000    -0.978999972     6.969999790    34.611000061
-     90      0   7 -0.500000    -2.085999966     7.455999851    35.515998840
-     91      0   6  0.280000     7.519999981     5.506000042    21.299999237
-     92      0   5  0.100000     6.498000145     3.246999979    22.683000565
-     93      0   5  0.100000     7.703999996     3.855999947    23.962999344
-     94      0   5  0.100000     5.022999763     5.008999825    23.052999496
-     95      0   5  0.100000     6.395999908     6.256000042    23.211999893
-     96      0   5  0.100000     5.383999825     4.209000111    25.372999191
-     97      0   5  0.100000     6.929999828     5.231999874    25.541999817
-     98      0   5  0.100000     4.014999866     6.322000027    25.068000793
-     99      0   5  0.100000     5.559999943     7.348999977    25.224000931
-    100      0   5  0.100000     4.413000107     5.369999886    27.386999130
-    101      0   5  0.100000     5.958000183     6.395999908    27.544000626
-    102      0   5  0.100000     3.039999962     7.482999802    27.075000763
-    103      0   5  0.100000     4.585000038     8.508999825    27.232000351
-    104      0   6  0.280000     4.760000229     7.059000015    29.665000916
-    105      0   5  0.100000     3.266999960     8.875000000    31.687999725
-    106      0   5  0.100000     2.931999922     7.044000149    31.653999329
-    107      0   5  0.100000     0.980000019     9.437000275    31.813999176
-    108      0   5  0.100000     0.442999989     7.947999954    30.834999084
-    109      0   5  0.100000     1.452999949     8.008000374    33.813999176
-    110      0   5  0.100000     1.078999996     6.465000153    32.842998505
-    111      0   5  0.100000    -0.919000030     8.826000214    33.431999207
-    112      0   5  0.100000    -1.294000030     7.285999775    32.457000732
-    113      0   7 -0.500000    -0.179000005     5.745999813    34.987998962
-    114      0   8 -0.500000     0.250000000    19.790000916    -0.746999979
-    115      0   6  0.360000     0.118000001    19.704999924    -1.845999956
-    116      0   6  0.360000    -0.634000003    20.298000336    -0.307000011
-    117      0   6  0.360000     0.349999994    18.775999069    -0.307000011
-
-Bonds
-
-     1   1      1      2
-     2   2      1     16
-     3   2      1     17
-     4   3      1    114
-     5   1      2      3
-     6   2      2     18
-     7   2      2     19
-     8   1      3      4
-     9   2      3     20
-    10   2      3     21
-    11   1      4      5
-    12   2      4     22
-    13   2      4     23
-    14   1      5      6
-    15   2      5     24
-    16   2      5     25
-    17   4      6      7
-    18   2      6     26
-    19   2      6     27
-    20   5      7      8
-    21   6      7     28
-    22   7      8      9
-    23   8     10      8
-    24   1     10     11
-    25   2     10     29
-    26   2     10     30
-    27   1     11     12
-    28   2     11     31
-    29   2     11     32
-    30   1     12     13
-    31   2     12     33
-    32   2     12     34
-    33   8     13     14
-    34   2     13     35
-    35   2     13     36
-    36   7     14     15
-    37   5     37     14
-    38   4     38     37
-    39   6     37     55
-    40   1     38     39
-    41   2     38     56
-    42   2     38     57
-    43   1     39     40
-    44   2     39     58
-    45   2     39     59
-    46   1     40     41
-    47   2     40     60
-    48   2     40     61
-    49   1     41     42
-    50   2     41     62
-    51   2     41     63
-    52   1     42     43
-    53   2     42     64
-    54   2     42     65
-    55   4     43     44
-    56   2     43     66
-    57   2     43     67
-    58   5     44     45
-    59   6     44     68
-    60   7     45     46
-    61   8     47     45
-    62   1     47     48
-    63   2     47     69
-    64   2     47     70
-    65   1     48     49
-    66   2     48     71
-    67   2     48     72
-    68   1     49     50
-    69   2     49     73
-    70   2     49     74
-    71   8     50     53
-    72   2     50     51
-    73   2     50     52
-    74   7     53     54
-    75   5     75     53
-    76   4     76     75
-    77   6     75     91
-    78   1     76     77
-    79   2     76     92
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-   115  10    116    114
-   116  10    117    114
-
-Angles
-
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-     7   5      1      2      3
-     8   1      1      2     18
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-    63   1     12     13     36
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-    84   3     58     39     59
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-   145   6     77     76     75
-   146   7     75     76     92
-   147   7     75     76     93
-   148   1     77     76     92
-   149   1     77     76     93
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-   161   1     79     78     97
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-   167   1     80     79     99
-   168   3     98     79     99
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-   203   1     88     87    110
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-   209  15     89     88    112
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-   215  18      1    114    116
-   216  18      1    114    117
-   217  19    115    114    116
-   218  19    115    114    117
-   219  19    116    114    117
-
-Dihedrals
-
-     1   1      3      2      1     16
-     2   2     16      1      2     18
-     3   2     16      1      2     19
-     4   1      3      2      1     17
-     5   2     17      1      2     18
-     6   2     17      1      2     19
-     7   3      3      2      1    114
-     8   4     18      2      1    114
-     9   4     19      2      1    114
-    10   5      2      1    114    115
-    11   5      2      1    114    116
-    12   5      2      1    114    117
-    13   6     16      1    114    115
-    14   6     16      1    114    116
-    15   6     16      1    114    117
-    16   6     17      1    114    115
-    17   6     17      1    114    116
-    18   6     17      1    114    117
-    19   7      1      2      3      4
-    20   1      1      2      3     20
-    21   1      1      2      3     21
-    22   1      4      3      2     18
-    23   2     18      2      3     20
-    24   2     18      2      3     21
-    25   1      4      3      2     19
-    26   2     19      2      3     20
-    27   2     19      2      3     21
-    28   7      2      3      4      5
-    29   1      2      3      4     22
-    30   1      2      3      4     23
-    31   1      5      4      3     20
-    32   2     20      3      4     22
-    33   2     20      3      4     23
-    34   1      5      4      3     21
-    35   2     21      3      4     22
-    36   2     21      3      4     23
-    37   7      3      4      5      6
-    38   1      3      4      5     24
-    39   1      3      4      5     25
-    40   1      6      5      4     22
-    41   2     22      4      5     24
-    42   2     22      4      5     25
-    43   1      6      5      4     23
-    44   2     23      4      5     24
-    45   2     23      4      5     25
-    46   8      4      5      6      7
-    47   1      4      5      6     26
-    48   1      4      5      6     27
-    49   9      7      6      5     24
-    50   2     24      5      6     26
-    51   2     24      5      6     27
-    52   9      7      6      5     25
-    53   2     25      5      6     26
-    54   2     25      5      6     27
-    55  10      5      6      7      8
-    56  11      5      6      7     28
-    57  12     26      6      7      8
-    58  13     26      6      7     28
-    59  12     27      6      7      8
-    60  13     27      6      7     28
-    61  14      6      7      8      9
-    62  15      6      7      8     10
-    63  16     28      7      8      9
-    64  17     28      7      8     10
-    65  18     11     10      8      7
-    66  19     29     10      8      7
-    67  19     30     10      8      7
-    68  20     11     10      8      9
-    69  21     29     10      8      9
-    70  21     30     10      8      9
-    71  22     12     11     10      8
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-    73  23      8     10     11     32
-    74   1     12     11     10     29
-    75   2     29     10     11     31
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-    77   1     12     11     10     30
-    78   2     30     10     11     31
-    79   2     30     10     11     32
-    80   7     10     11     12     13
-    81   1     10     11     12     33
-    82   1     10     11     12     34
-    83   1     13     12     11     31
-    84   2     31     11     12     33
-    85   2     31     11     12     34
-    86   1     13     12     11     32
-    87   2     32     11     12     33
-    88   2     32     11     12     34
-    89  22     11     12     13     14
-    90   1     11     12     13     35
-    91   1     11     12     13     36
-    92  23     14     13     12     33
-    93   2     33     12     13     35
-    94   2     33     12     13     36
-    95  23     14     13     12     34
-    96   2     34     12     13     35
-    97   2     34     12     13     36
-    98  20     12     13     14     15
-    99  18     12     13     14     37
-   100  21     35     13     14     15
-   101  19     35     13     14     37
-   102  21     36     13     14     15
-   103  19     36     13     14     37
-   104  15     38     37     14     13
-   105  17     55     37     14     13
-   106  14     38     37     14     15
-   107  16     55     37     14     15
-   108  10     39     38     37     14
-   109  12     56     38     37     14
-   110  12     57     38     37     14
-   111  11     39     38     37     55
-   112  13     56     38     37     55
-   113  13     57     38     37     55
-   114   8     40     39     38     37
-   115   9     37     38     39     58
-   116   9     37     38     39     59
-   117   1     40     39     38     56
-   118   2     56     38     39     58
-   119   2     56     38     39     59
-   120   1     40     39     38     57
-   121   2     57     38     39     58
-   122   2     57     38     39     59
-   123   7     38     39     40     41
-   124   1     38     39     40     60
-   125   1     38     39     40     61
-   126   1     41     40     39     58
-   127   2     58     39     40     60
-   128   2     58     39     40     61
-   129   1     41     40     39     59
-   130   2     59     39     40     60
-   131   2     59     39     40     61
-   132   7     39     40     41     42
-   133   1     39     40     41     62
-   134   1     39     40     41     63
-   135   1     42     41     40     60
-   136   2     60     40     41     62
-   137   2     60     40     41     63
-   138   1     42     41     40     61
-   139   2     61     40     41     62
-   140   2     61     40     41     63
-   141   7     40     41     42     43
-   142   1     40     41     42     64
-   143   1     40     41     42     65
-   144   1     43     42     41     62
-   145   2     62     41     42     64
-   146   2     62     41     42     65
-   147   1     43     42     41     63
-   148   2     63     41     42     64
-   149   2     63     41     42     65
-   150   8     41     42     43     44
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-   152   1     41     42     43     67
-   153   9     44     43     42     64
-   154   2     64     42     43     66
-   155   2     64     42     43     67
-   156   9     44     43     42     65
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-   162  13     66     43     44     68
-   163  12     67     43     44     45
-   164  13     67     43     44     68
-   165  14     43     44     45     46
-   166  15     43     44     45     47
-   167  16     68     44     45     46
-   168  17     68     44     45     47
-   169  18     48     47     45     44
-   170  19     69     47     45     44
-   171  19     70     47     45     44
-   172  20     48     47     45     46
-   173  21     69     47     45     46
-   174  21     70     47     45     46
-   175  22     49     48     47     45
-   176  23     45     47     48     71
-   177  23     45     47     48     72
-   178   1     49     48     47     69
-   179   2     69     47     48     71
-   180   2     69     47     48     72
-   181   1     49     48     47     70
-   182   2     70     47     48     71
-   183   2     70     47     48     72
-   184   7     47     48     49     50
-   185   1     47     48     49     73
-   186   1     47     48     49     74
-   187   1     50     49     48     71
-   188   2     71     48     49     73
-   189   2     71     48     49     74
-   190   1     50     49     48     72
-   191   2     72     48     49     73
-   192   2     72     48     49     74
-   193  22     48     49     50     53
-   194   1     48     49     50     51
-   195   1     48     49     50     52
-   196  23     53     50     49     73
-   197   2     73     49     50     51
-   198   2     73     49     50     52
-   199  23     53     50     49     74
-   200   2     74     49     50     51
-   201   2     74     49     50     52
-   202  20     49     50     53     54
-   203  18     49     50     53     75
-   204  21     51     50     53     54
-   205  19     51     50     53     75
-   206  21     52     50     53     54
-   207  19     52     50     53     75
-   208  15     76     75     53     50
-   209  17     91     75     53     50
-   210  14     76     75     53     54
-   211  16     91     75     53     54
-   212  10     77     76     75     53
-   213  12     92     76     75     53
-   214  12     93     76     75     53
-   215  11     77     76     75     91
-   216  13     92     76     75     91
-   217  13     93     76     75     91
-   218   8     78     77     76     75
-   219   9     75     76     77     94
-   220   9     75     76     77     95
-   221   1     78     77     76     92
-   222   2     92     76     77     94
-   223   2     92     76     77     95
-   224   1     78     77     76     93
-   225   2     93     76     77     94
-   226   2     93     76     77     95
-   227   7     76     77     78     79
-   228   1     76     77     78     96
-   229   1     76     77     78     97
-   230   1     79     78     77     94
-   231   2     94     77     78     96
-   232   2     94     77     78     97
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-   235   2     95     77     78     97
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-   237   1     77     78     79     98
-   238   1     77     78     79     99
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-   240   2     96     78     79     98
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-   242   1     80     79     78     97
-   243   2     97     78     79     98
-   244   2     97     78     79     99
-   245   7     78     79     80     81
-   246   1     78     79     80    100
-   247   1     78     79     80    101
-   248   1     81     80     79     98
-   249   2     98     79     80    100
-   250   2     98     79     80    101
-   251   1     81     80     79     99
-   252   2     99     79     80    100
-   253   2     99     79     80    101
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-   255   1     79     80     81    102
-   256   1     79     80     81    103
-   257   9     82     81     80    100
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-   259   2    100     80     81    103
-   260   9     82     81     80    101
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-   262   2    101     80     81    103
-   263  10     80     81     82     83
-   264  11     80     81     82    104
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-   266  13    102     81     82    104
-   267  12    103     81     82     83
-   268  13    103     81     82    104
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-   271  16    104     82     83     84
-   272  17    104     82     83     85
-   273  18     86     85     83     82
-   274  19    105     85     83     82
-   275  19    106     85     83     82
-   276  20     86     85     83     84
-   277  21    105     85     83     84
-   278  21    106     85     83     84
-   279  22     87     86     85     83
-   280  23     83     85     86    107
-   281  23     83     85     86    108
-   282   1     87     86     85    105
-   283   2    105     85     86    107
-   284   2    105     85     86    108
-   285   1     87     86     85    106
-   286   2    106     85     86    107
-   287   2    106     85     86    108
-   288   7     85     86     87     88
-   289   1     85     86     87    109
-   290   1     85     86     87    110
-   291   1     88     87     86    107
-   292   2    107     86     87    109
-   293   2    107     86     87    110
-   294   1     88     87     86    108
-   295   2    108     86     87    109
-   296   2    108     86     87    110
-   297  22     86     87     88     89
-   298   1     86     87     88    111
-   299   1     86     87     88    112
-   300  23     89     88     87    109
-   301   2    109     87     88    111
-   302   2    109     87     88    112
-   303  23     89     88     87    110
-   304   2    110     87     88    111
-   305   2    110     87     88    112
-   306  24     87     88     89     90
-   307  24     87     88     89    113
-   308  25    111     88     89     90
-   309  25    111     88     89    113
-   310  25    112     88     89     90
-   311  25    112     88     89    113
-
-Impropers
-
-     1   1     28      7      6      8 
-     2   2     10      8      7      9 
-     3   2     13     14     37     15 
-     4   1     55     37     38     14 
-     5   1     68     44     43     45 
-     6   2     47     45     44     46 
-     7   2     50     53     75     54 
-     8   1     91     75     76     53 
-     9   1    104     82     81     83 
-    10   2     85     83     82     84 
-    11   3     88     89     90    113 
-
diff --git a/tools/msi2lmp/test/correct/data.phen3_cff97 b/tools/msi2lmp/test/correct/data.phen3_cff97
deleted file mode 100644
index ece9f30eb9..0000000000
--- a/tools/msi2lmp/test/correct/data.phen3_cff97
+++ /dev/null
@@ -1,442 +0,0 @@
-LAMMPS data file for phen3_cff97
-
-     23 atoms
-     23 bonds
-     39 angles
-     54 dihedrals
-     19 impropers
-
-   7 atom types
-   9 bond types
-  16 angle types
-  19 dihedral types
-  12 improper types
-
-    -0.483345032     3.619415522 xlo xhi
-    -5.980008125     2.346019268 ylo yhi
-    -2.715474367     0.916701555 zlo zhi
-
-Masses
-
-   1  14.006700
-   2   1.007970
-   3  12.011150
-   4   1.007970
-   5  12.011150
-   6  15.999400
-   7  12.011150
-
-Nonbond Coeffs
-
-   1   0.0650000000   3.2620000000 
-   2   0.0130000000   1.0980000000 
-   3   0.0540000000   4.0100000000 
-   4   0.0200000000   2.9950000000 
-   5   0.1200000000   3.9080000000 
-   6   0.1670000000   3.5960000000 
-   7   0.0640000000   4.0100000000 
-
-Bond Coeffs
-
-  1     1.5185   293.1700  -603.7882   629.6900 
-  2     1.0119   448.6300  -963.1917  1248.4000 
-  3     1.1010   341.0000  -691.8900   844.6000 
-  4     1.5483   253.0800  -449.0300   457.3200 
-  5     1.5330   299.6700  -501.7700   679.8100 
-  6     1.2339   711.3500 -1543.9000  1858.6000 
-  7     1.5010   321.9021  -521.8208   572.1628 
-  8     1.4314   356.0904  -627.6179  1327.6345 
-  9     1.0862   377.7644  -803.4526   894.3173 
-
-Angle Coeffs
-
-  1   110.5100    49.2170   -12.2153   -18.9667 
-  2   106.1100    45.3280   -14.0474     1.9350 
-  3   105.8500    72.2630   -28.1923     0.0000 
-  4     0.0000     0.0000     0.0000     0.0000 
-  5   112.1300    66.4520     4.8694    37.7860 
-  6   109.6700    37.9190    -7.3877    -8.0694 
-  7   110.7700    41.4530   -10.6040     5.1290 
-  8   104.4900    31.3750    -4.4023    -6.5271 
-  9   115.0600    59.0960   -15.1430   -12.9820 
- 10   130.0100   111.2900   -52.3390   -28.1070 
- 11   108.4000    43.9594    -8.3924    -9.3379 
- 12   107.6600    39.6410   -12.9210    -2.4318 
- 13   111.0000    44.3234    -9.4454     0.0000 
- 14   120.0500    44.7148   -22.7352     0.0000 
- 15   118.9000    61.0226   -34.9931     0.0000 
- 16   117.9400    35.1558   -12.4682     0.0000 
-
-Dihedral Coeffs
-
-  1    -0.2458     0.0000    -0.2789     0.0000    -0.0294     0.0000 
-  2     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000 
-  3    -0.8792     0.0000    -0.5978     0.0000    -0.3242     0.0000 
-  4     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000 
-  5    -2.5999     0.0000     1.0488     0.0000    -0.2089     0.0000 
-  6     1.7311     0.0000     1.8510     0.0000    -0.1933     0.0000 
-  7    -0.2179     0.0000    -0.4127     0.0000    -0.1252     0.0000 
-  8     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000 
-  9    -0.2432     0.0000     0.0617     0.0000    -0.1383     0.0000 
- 10    -0.0228     0.0000     0.0280     0.0000    -0.1863     0.0000 
- 11    -1.2767     0.0000     0.5949     0.0000     0.2379     0.0000 
- 12     0.0972     0.0000     0.0722     0.0000    -0.2581     0.0000 
- 13    -0.2802     0.0000    -0.0678     0.0000    -0.0122     0.0000 
- 14    -0.2802     0.0000    -0.0678     0.0000    -0.0122     0.0000 
- 15     0.0000     0.0000     1.5590     0.0000     0.0000     0.0000 
- 16     0.0000     0.0000     4.4072     0.0000     0.0000     0.0000 
- 17     0.0000     0.0000     3.9661     0.0000     0.0000     0.0000 
- 18     8.3667     0.0000     1.1932     0.0000     0.0000     0.0000 
- 19     0.0000     0.0000     1.8769     0.0000     0.0000     0.0000 
-
-Improper Coeffs
-
-  1    44.1500     0.0000 
-  2     6.9644     0.0000 
-  3     7.6012     0.0000 
-  4     0.0000     0.0000 
-  5     0.0000     0.0000 
-  6     0.0000     0.0000 
-  7     0.0000     0.0000 
-  8     0.0000     0.0000 
-  9     0.0000     0.0000 
- 10     0.0000     0.0000 
- 11     0.0000     0.0000 
- 12     0.0000     0.0000 
-
-BondBond Coeffs
-
-  1     8.6951     1.0119     1.5185 
-  2     2.8266     1.0119     1.0119 
-  3    -1.4797     1.5185     1.1010 
-  4     0.0000     1.5185     1.5483 
-  5    16.4280     1.5185     1.5330 
-  6    -1.1701     1.1010     1.5483 
-  7     3.3872     1.5330     1.1010 
-  8    16.4650     1.5330     1.5483 
-  9    57.8750     1.5483     1.2339 
- 10   166.5900     1.2339     1.2339 
- 11     0.0000     1.5330     1.5010 
- 12     5.3316     1.1010     1.1010 
- 13     2.9168     1.1010     1.5010 
- 14    12.0676     1.5010     1.4314 
- 15    68.2856     1.4314     1.4314 
- 16     1.0795     1.0862     1.4314 
-
-BondAngle Coeffs
-
-  1     6.2182    27.8810     1.0119     1.5185 
-  2    10.1080    10.1080     1.0119     1.0119 
-  3    50.0180    15.8820     1.5185     1.1010 
-  4     0.0000     0.0000     1.5185     1.5483 
-  5    49.7730    14.0620     1.5185     1.5330 
-  6    14.9650    11.8650     1.1010     1.5483 
-  7    20.7540    11.4210     1.5330     1.1010 
-  8    23.0840    19.1590     1.5330     1.5483 
-  9    51.5840    62.0560     1.5483     1.2339 
- 10    73.3500    73.3500     1.2339     1.2339 
- 11     0.0000     0.0000     1.5330     1.5010 
- 12    18.1030    18.1030     1.1010     1.1010 
- 13    11.7717    26.4608     1.1010     1.5010 
- 14    47.0579    31.0771     1.5010     1.4314 
- 15    28.8708    28.8708     1.4314     1.4314 
- 16    24.2183    20.0033     1.0862     1.4314 
-
-AngleAngle Coeffs
-
-  1     0.0000     0.0000     0.0000   115.0600   130.0100   115.0600 
-  2     0.0000     0.0000     0.0000   120.0500   118.9000   120.0500 
-  3     0.0000     0.0000     0.0000   117.9400   118.9000   117.9400 
-  4    -2.0310    -2.0310    -3.6257   106.1100   110.5100   110.5100 
-  5    -1.9852    -1.9852    -1.9852   106.1100   106.1100   106.1100 
-  6     0.0000     0.0000     0.0000   105.8500   109.6700     0.0000 
-  7     6.0274     7.0292     4.2440   112.1300   110.7700   105.8500 
-  8     0.0000     0.0000     0.0000   112.1300   104.4900     0.0000 
-  9     2.4594    -1.0033    -0.0414   110.7700   109.6700   104.4900 
- 10     0.2738    -0.4825     0.2738   110.7700   107.6600   110.7700 
- 11     1.0827    -1.8202     2.0403   110.7700   111.0000   108.4000 
- 12     2.3794     2.3794     3.0118   107.6600   111.0000   111.0000 
-
-AngleAngleTorsion Coeffs
-
-  1    -9.0674   110.5100   105.8500 
-  2     0.0000   110.5100     0.0000 
-  3   -15.9511   110.5100   112.1300 
-  4     0.0000     0.0000   115.0600 
-  5   -19.4570   109.6700   115.0600 
-  6   -28.7420   104.4900   115.0600 
-  7   -18.9263   112.1300   110.7700 
-  8     0.0000   112.1300   108.4000 
-  9   -12.5640   110.7700   110.7700 
- 10     0.0000   110.7700   108.4000 
- 11   -15.6070   110.7700   104.4900 
- 12     0.0000   104.4900   108.4000 
- 13     0.0000   108.4000   120.0500 
- 14    -5.8888   111.0000   120.0500 
- 15     4.4444   120.0500   117.9400 
- 16   -14.4097   120.0500   118.9000 
- 17    -4.8141   117.9400   118.9000 
- 18     0.0000   118.9000   118.9000 
- 19     0.3598   117.9400   117.9400 
-
-EndBondTorsion Coeffs
-
-1     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.0119     1.1010 
-2     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.0119     1.5483 
-3     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.0119     1.5330 
-4     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5185     1.2339 
-5     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.1010     1.2339 
-6     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5330     1.2339 
-7     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5185     1.1010 
-8     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5185     1.5010 
-9     0.2130     0.3120     0.0777     0.2130     0.3120     0.0777     1.1010     1.1010 
-10     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.1010     1.5010 
-11     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.1010     1.5483 
-12     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5483     1.5010 
-13     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5330     1.4314 
-14     1.3997     0.7756     0.0000    -0.5835     1.1220     0.3978     1.1010     1.4314 
-15     0.0000    -1.7970     0.0000     0.0000    -0.4879     0.0000     1.5010     1.0862 
-16     0.0000     0.2421     0.0000     0.0000    -0.6918     0.0000     1.5010     1.4314 
-17     0.0000    -0.4669     0.0000     0.0000    -6.8958     0.0000     1.0862     1.4314 
-18    -0.1185     6.3204     0.0000    -0.1185     6.3204     0.0000     1.4314     1.4314 
-19     0.0000    -0.6890     0.0000     0.0000    -0.6890     0.0000     1.0862     1.0862 
-
-MiddleBondTorsion Coeffs
-
-  1    -0.6980     0.8910    -0.1895     1.5185 
-  2     0.0000     0.0000     0.0000     1.5185 
-  3    -0.5922    -1.2262     0.4264     1.5185 
-  4     0.0000     0.0000     0.0000     1.5483 
-  5    -5.7009     0.7758    -0.4090     1.5483 
-  6     0.6798     0.9388    -1.8478     1.5483 
-  7    -9.8826    -3.7138    -0.1022     1.5330 
-  8     0.0000     0.0000     0.0000     1.5330 
-  9   -14.2610    -0.5322    -0.4864     1.5330 
- 10     0.0000     0.0000     0.0000     1.5330 
- 11   -13.6420    -0.8843     0.2118     1.5330 
- 12     0.0000     0.0000     0.0000     1.5330 
- 13     0.0000     0.0000     0.0000     1.5010 
- 14    -5.5679     1.4083     0.3010     1.5010 
- 15     0.0000     3.9421     0.0000     1.4314 
- 16     0.0000     9.1792     0.0000     1.4314 
- 17     0.0000    -1.1521     0.0000     1.4314 
- 18    27.5989    -2.3120     0.0000     1.4314 
- 19     0.0000     4.8228     0.0000     1.4314 
-
-BondBond13 Coeffs
-
-  1     0.0000     1.0119     1.1010 
-  2     0.0000     1.0119     1.5483 
-  3     0.0000     1.0119     1.5330 
-  4     0.0000     1.5185     1.2339 
-  5     0.0000     1.1010     1.2339 
-  6     0.0000     1.5330     1.2339 
-  7     0.0000     1.5185     1.1010 
-  8     0.0000     1.5185     1.5010 
-  9     0.0000     1.1010     1.1010 
- 10     0.0000     1.1010     1.5010 
- 11     0.0000     1.1010     1.5483 
- 12     0.0000     1.5483     1.5010 
- 13     0.0000     1.5330     1.4314 
- 14    -3.4826     1.1010     1.4314 
- 15     0.8743     1.5010     1.0862 
- 16     2.5085     1.5010     1.4314 
- 17    -6.2741     1.0862     1.4314 
- 18   -73.6169     1.4314     1.4314 
- 19    -1.7077     1.0862     1.0862 
-
-AngleTorsion Coeffs
-
-  1    -1.7705    -0.8407    -0.2881    -2.4112    -0.4658    -0.0738   110.5100   105.8500 
-  2     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   110.5100     0.0000 
-  3    -2.1025    -0.9363     0.4381    -3.5237    -0.3880    -0.4954   110.5100   112.1300 
-  4     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   115.0600 
-  5    12.0720     0.2388    -0.0426    -4.2825     1.1254    -0.1481   109.6700   115.0600 
-  6    13.2220     1.3271    -0.3941     2.9333     2.2593    -0.5573   104.4900   115.0600 
-  7    -2.8694     1.6172    -1.4627    -3.4109     0.6476    -0.9584   112.1300   110.7700 
-  8     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   112.1300   108.4000 
-  9    -0.8085     0.5569    -0.2466    -0.8085     0.5569    -0.2466   110.7700   110.7700 
- 10     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   110.7700   108.4000 
- 11     3.9318     2.2235     0.3670     1.6575    -0.4577     0.3610   110.7700   104.4900 
- 12     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   104.4900   108.4000 
- 13     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   108.4000   120.0500 
- 14     4.6266     0.1632     0.0461     0.2251     0.6548     0.1237   111.0000   120.0500 
- 15     0.0000    -0.1242     0.0000     0.0000     3.4601     0.0000   120.0500   117.9400 
- 16     0.0000    -4.4683     0.0000     0.0000     3.8987     0.0000   120.0500   118.9000 
- 17     0.0000     2.7147     0.0000     0.0000     2.5014     0.0000   117.9400   118.9000 
- 18     1.9767     1.0239     0.0000     1.9767     1.0239     0.0000   118.9000   118.9000 
- 19     0.0000     2.4501     0.0000     0.0000     2.4501     0.0000   117.9400   117.9400 
-
-Atoms
-
-      1      0   1 -0.045000     0.109592088    -0.199880913     0.000000478
-      2      0   2  0.280000    -0.124733858    -1.202872038    -0.000001981
-      3      0   2  0.280000    -0.285811990     0.244572327     0.840843439
-      4      0   2  0.280000    -0.285812497     0.244576558    -0.840839982
-      5      0   3 -0.078000     1.560634732    -0.038402185     0.000000465
-      6      0   4  0.053000     1.972637177    -0.500293911     0.916701555
-      7      0   5  0.297400     1.942531705     1.422506809     0.000000450
-      8      0   6 -0.533700     3.187694550     1.672445178     0.000000438
-      9      0   6 -0.533700     1.070737839     2.346019268     0.000000449
-     10      0   3 -0.106000     2.174581766    -0.718786478    -1.261021852
-     11      0   4  0.053000     1.839982390    -0.182426706    -2.172762394
-     12      0   4  0.053000     3.272250891    -0.569177628    -1.261509657
-     13      0   7  0.000000     1.889680982    -2.218492746    -1.435816169
-     14      0   7 -0.130530     0.737977445    -2.629161119    -2.116767168
-     15      0   4  0.130530     0.061427273    -1.894254208    -2.533302307
-     16      0   7 -0.130530     0.424228579    -3.980331659    -2.214080095
-     17      0   4  0.130530    -0.483345032    -4.285143852    -2.715474367
-     18      0   7 -0.130530     1.268485427    -4.931880474    -1.646431088
-     19      0   4  0.130530     1.020345688    -5.980008125    -1.718327641
-     20      0   7 -0.130530     2.423752546    -4.531005859    -0.977356374
-     21      0   4  0.130530     3.074717045    -5.268786907    -0.531340718
-     22      0   7 -0.130530     2.733307123    -3.177516222    -0.869901538
-     23      0   4  0.130530     3.619415522    -2.873045444    -0.331384182
-
-Bonds
-
-     1   1      1      5
-     2   2      1      2
-     3   2      1      3
-     4   2      1      4
-     5   3      5      6
-     6   4      5      7
-     7   5      5     10
-     8   6      7      9
-     9   6      7      8
-    10   3     10     11
-    11   3     10     12
-    12   7     10     13
-    13   8     13     14
-    14   8     13     22
-    15   9     15     14
-    16   8     14     16
-    17   9     17     16
-    18   8     16     18
-    19   9     19     18
-    20   8     18     20
-    21   9     21     20
-    22   8     20     22
-    23   9     23     22
-
-Angles
-
-     1   1      2      1      5
-     2   1      3      1      5
-     3   1      4      1      5
-     4   2      2      1      3
-     5   2      2      1      4
-     6   2      3      1      4
-     7   3      1      5      6
-     8   4      1      5      7
-     9   5      1      5     10
-    10   6      6      5      7
-    11   7     10      5      6
-    12   8     10      5      7
-    13   9      5      7      9
-    14   9      5      7      8
-    15  10      9      7      8
-    16   7      5     10     11
-    17   7      5     10     12
-    18  11      5     10     13
-    19  12     11     10     12
-    20  13     11     10     13
-    21  13     12     10     13
-    22  14     10     13     14
-    23  14     10     13     22
-    24  15     14     13     22
-    25  16     15     14     13
-    26  15     13     14     16
-    27  16     15     14     16
-    28  16     17     16     14
-    29  15     14     16     18
-    30  16     17     16     18
-    31  16     19     18     16
-    32  15     16     18     20
-    33  16     19     18     20
-    34  16     21     20     18
-    35  15     18     20     22
-    36  16     21     20     22
-    37  16     23     22     20
-    38  15     20     22     13
-    39  16     23     22     13
-
-Dihedrals
-
-     1   1      2      1      5      6
-     2   2      2      1      5      7
-     3   3      2      1      5     10
-     4   1      3      1      5      6
-     5   2      3      1      5      7
-     6   3      3      1      5     10
-     7   1      4      1      5      6
-     8   2      4      1      5      7
-     9   3      4      1      5     10
-    10   4      1      5      7      9
-    11   4      1      5      7      8
-    12   5      6      5      7      9
-    13   5      6      5      7      8
-    14   6     10      5      7      9
-    15   6     10      5      7      8
-    16   7      1      5     10     11
-    17   7      1      5     10     12
-    18   8      1      5     10     13
-    19   9      6      5     10     11
-    20   9      6      5     10     12
-    21  10      6      5     10     13
-    22  11     11     10      5      7
-    23  11     12     10      5      7
-    24  12      7      5     10     13
-    25  13      5     10     13     14
-    26  13      5     10     13     22
-    27  14     11     10     13     14
-    28  14     11     10     13     22
-    29  14     12     10     13     14
-    30  14     12     10     13     22
-    31  15     10     13     14     15
-    32  16     10     13     14     16
-    33  17     15     14     13     22
-    34  18     22     13     14     16
-    35  16     10     13     22     20
-    36  15     10     13     22     23
-    37  18     14     13     22     20
-    38  17     23     22     13     14
-    39  17     17     16     14     13
-    40  18     13     14     16     18
-    41  19     15     14     16     17
-    42  17     15     14     16     18
-    43  17     19     18     16     14
-    44  18     14     16     18     20
-    45  19     17     16     18     19
-    46  17     17     16     18     20
-    47  17     21     20     18     16
-    48  18     16     18     20     22
-    49  19     19     18     20     21
-    50  17     19     18     20     22
-    51  17     23     22     20     18
-    52  18     18     20     22     13
-    53  19     21     20     22     23
-    54  17     21     20     22     13
-
-Impropers
-
-     1   1      5      7      9      8 
-     2   2     10     13     14     22 
-     3   3     15     14     13     16 
-     4   3     17     16     14     18 
-     5   3     19     18     16     20 
-     6   3     21     20     18     22 
-     7   3     23     22     20     13 
-     8   4      2      1      3      5 
-     9   4      2      1      4      5 
-    10   4      3      1      4      5 
-    11   5      2      1      3      4 
-    12   6      1      5      6      7 
-    13   7      1      5     10      6 
-    14   8      1      5     10      7 
-    15   9     10      5      6      7 
-    16  10      5     10     11     12 
-    17  11      5     10     11     13 
-    18  11      5     10     12     13 
-    19  12     11     10     12     13 
-
diff --git a/tools/msi2lmp/test/crambin.car b/tools/msi2lmp/test/crambin.car
deleted file mode 100644
index cee005c9b9..0000000000
--- a/tools/msi2lmp/test/crambin.car
+++ /dev/null
@@ -1,649 +0,0 @@
-!BIOSYM archive 3                                                               
-PBC=OFF                                                                         
-input file for discover                                                         
-!DATE Mon Jul 14 13:41:23 1997                                                  
-N       17.047000885   14.098999977    3.625000000 THRN 1      n4      N  -0.500
-HN3     16.238992691   14.681707382    3.886676073 THRN 1      hn      H   0.360
-HN1     17.917675018   14.581335068    3.889913321 THRN 1      hn      H   0.360
-HN2     17.039421082   13.939416885    2.607465982 THRN 1      hn      H   0.360
-CA      16.966999054   12.784000397    4.337999821 THRN 1      ca      C   0.320
-HA      16.972635269   11.928232193    3.662923098 THRN 1      h       H   0.100
-C       15.685000420   12.755000114    5.132999897 THRN 1      c'      C   0.380
-O       15.267999649   13.824999809    5.593999863 THRN 1      o'      O  -0.380
-CB      18.170000076   12.703000069    5.336999893 THRN 1      c1      C  -0.070
-HB      18.120826721   13.621001244    5.922624588 THRN 1      h       H   0.100
-OG1     19.333999634   12.829000473    4.462999821 THRN 1      oh      O  -0.380
-HG1     19.691650391   13.794054985    4.503693104 THRN 1      ho      H   0.350
-CG2     18.149999619   11.545999527    6.303999901 THRN 1      c3      C  -0.300
-HG21    19.007284164   11.616475105    6.973474979 THRN 1      h       H   0.100
-HG22    17.230155945   11.575787544    6.888035774 THRN 1      h       H   0.100
-HG23    18.198083878   10.608263016    5.750428200 THRN 1      h       H   0.100
-N       15.114999771   11.555000305    5.264999866 THR  2      n       N  -0.500
-HN      15.528337479   10.717791557    4.830105782 THR  2      hn      H   0.280
-CA      13.855999947   11.468999863    6.065999985 THR  2      ca      C   0.120
-HA      13.508913994   12.491562843    6.214313030 THR  2      h       H   0.100
-C       14.163999557   10.784999847    7.379000187 THR  2      c'      C   0.380
-O       14.993000031    9.862000465    7.442999840 THR  2      o'      O  -0.380
-CB      12.732000351   10.711000443    5.261000156 THR  2      c1      C  -0.070
-HB      11.753349304   10.621357918    5.732493877 THR  2      h       H   0.100
-OG1     13.307999611    9.439000130    4.926000118 THR  2      oh      O  -0.380
-HG1     12.585855484    8.833214760    4.510751247 THR  2      ho      H   0.350
-CG2     12.484000206   11.442000389    3.894999981 THR  2      c3      C  -0.300
-HG21    11.803796768   10.849267006    3.283370495 THR  2      h       H   0.100
-HG22    12.044157028   12.421771049    4.081242085 THR  2      h       H   0.100
-HG23    13.431519508   11.563512802    3.370076180 THR  2      h       H   0.100
-N       13.487999916   11.241000175    8.416999817 CYS  3      n       N  -0.500
-HN      12.810626030   12.002311707    8.267102242 CYS  3      hn      H   0.280
-CA      13.659999847   10.706999779    9.786999702 CYS  3      ca      C   0.120
-HA      14.238283157    9.783084869    9.778588295 CYS  3      h       H   0.100
-C       12.269000053   10.430999756   10.322999954 CYS  3      c'      C   0.380
-O       11.392999649   11.307999611   10.185000420 CYS  3      o'      O  -0.380
-CB      14.368000031   11.748000145   10.690999985 CYS  3      c2      C  -0.300
-HB1     13.670405388   12.570071220   10.851186752 CYS  3      h       H   0.100
-HB2     14.606354713   11.254445076   11.633172989 CYS  3      h       H   0.100
-SG      15.885000229   12.425999641   10.015999794 CYS  3      s1      S   0.100
-N       12.019000053    9.272000313   10.928000450 CYS  4      n       N  -0.500
-HN      12.770128250    8.579818726   11.060630798 CYS  4      hn      H   0.280
-CA      10.645999908    8.991000175   11.407999992 CYS  4      ca      C   0.120
-HA      10.045209885    9.855814934   11.126492500 CYS  4      h       H   0.100
-C       10.654000282    8.793000221   12.918999672 CYS  4      c'      C   0.380
-O       11.659000397    8.295999527   13.491000175 CYS  4      o'      O  -0.380
-CB      10.057000160    7.751999855   10.682000160 CYS  4      c2      C  -0.300
-HB1     10.731808662    6.925758839   10.905740738 CYS  4      h       H   0.100
-HB2      9.122684479    7.521792412   11.194015503 CYS  4      h       H   0.100
-SG       9.836999893    8.017999649    8.904000282 CYS  4      s1      S   0.100
-N        9.560999870    9.107999802   13.562999725 PRO  5      n       N  -0.420
-CA       9.447999954    9.034000397   15.012000084 PRO  5      ca      C   0.060
-HA      10.341467857    9.534400940   15.385380745 PRO  5      h       H   0.100
-CD       8.366000175    9.803999901   12.958000183 PRO  5      c2      C   0.060
-HD1      8.002507210    9.270477295   12.079748154 PRO  5      h       H   0.100
-HD2      8.616027832   10.819077492   12.649448395 PRO  5      h       H   0.100
-C        9.288000107    7.670000076   15.605999947 PRO  5      c'      C   0.380
-O        9.489999771    7.519000053   16.819000244 PRO  5      o'      O  -0.380
-CB       8.229999542    9.956999779   15.345000267 PRO  5      c2      C  -0.200
-HB1      7.714309216    9.644173622   16.252912521 PRO  5      h       H   0.100
-HB2      8.527364731   10.997467041   15.475772858 PRO  5      h       H   0.100
-CG       7.337999821    9.786000252   14.114000320 PRO  5      c2      C  -0.200
-HG1      6.782078266    8.848659515   14.135046959 PRO  5      h       H   0.100
-HG2      6.614880562   10.595389366   14.013560295 PRO  5      h       H   0.100
-N        8.875000000    6.685999870   14.795999527 SER  6      n       N  -0.500
-HN       8.693690300    6.898229599   13.804543495 SER  6      hn      H   0.280
-CA       8.673000336    5.314000130   15.279000282 SER  6      ca      C   0.120
-HA       9.487320900    5.098019123   15.970617294 SER  6      h       H   0.100
-C        8.753000259    4.375999928   14.083000183 SER  6      c'      C   0.380
-O        8.725999832    4.857999802   12.923000336 SER  6      o'      O  -0.380
-CB       7.340000153    5.120999813   15.996000290 SER  6      c2      C  -0.170
-HB1      7.303732872    4.135610104   16.460533142 SER  6      h       H   0.100
-HB2      7.204785347    5.896010399   16.750438690 SER  6      h       H   0.100
-OG       6.274000168    5.219999790   15.031000137 SER  6      oh      O  -0.380
-HG       6.086399078    6.211903572   14.826469421 SER  6      ho      H   0.350
-N        8.880999565    3.075000048   14.357999802 ILE  7      n       N  -0.500
-HN       8.958233833    2.761164188   15.335978508 ILE  7      hn      H   0.280
-CA       8.911999702    2.082999945   13.258000374 ILE  7      ca      C   0.120
-HA       9.752125740    2.304961205   12.599957466 ILE  7      h       H   0.100
-C        7.580999851    2.089999914   12.505999565 ILE  7      c'      C   0.380
-O        7.670000076    2.030999899   11.244999886 ILE  7      o'      O  -0.380
-CB       9.206999779    0.676999986   13.923999786 ILE  7      c1      C  -0.100
-HB       8.631069183    0.572530746   14.843504906 ILE  7      h       H   0.100
-CG1     10.713999748    0.702000022   14.312000275 ILE  7      c2      C  -0.200
-HG11    11.291265488    0.728613675   13.387794495 ILE  7      h       H   0.100
-HG12    10.887344360    1.603095889   14.900283813 ILE  7      h       H   0.100
-CG2      8.810999870   -0.476999998   12.968999863 ILE  7      c3      C  -0.300
-HG21     9.032923698   -1.433422685   13.442394257 ILE  7      h       H   0.100
-HG22     7.744652271   -0.418968171   12.750744820 ILE  7      h       H   0.100
-HG23     9.376438141   -0.391609550   12.041049957 ILE  7      h       H   0.100
-CD1     11.185000420   -0.515999973   15.142000198 ILE  7      c3      C  -0.300
-HD11    11.020709038   -1.430322766   14.571805000 ILE  7      h       H   0.100
-HD12    12.246717453   -0.414458960   15.366830826 ILE  7      h       H   0.100
-HD13    10.619837761   -0.562440276   16.072879791 ILE  7      h       H   0.100
-N        6.458000183    2.161999941   13.159000397 VAL  8      n       N  -0.500
-HN       6.476118088    2.187154531   14.188533783 VAL  8      hn      H   0.280
-CA       5.144999981    2.209000111   12.453000069 VAL  8      ca      C   0.120
-HA       5.026936531    1.265246391   11.920561790 VAL  8      h       H   0.100
-C        5.114999771    3.378999949   11.461000443 VAL  8      c'      C   0.380
-O        4.664000034    3.267999887   10.343000412 VAL  8      o'      O  -0.380
-CB       3.994999886    2.354000092   13.477999687 VAL  8      c1      C  -0.100
-HB       4.418568611    3.051678419   14.200449944 VAL  8      h       H   0.100
-CG1      2.716000080    2.891000032   12.869000435 VAL  8      c3      C  -0.300
-HG11     1.981043458    3.059607983   13.656088829 VAL  8      h       H   0.100
-HG12     2.923026085    3.831490993   12.358395576 VAL  8      h       H   0.100
-HG13     2.322393417    2.168816090   12.153719902 VAL  8      h       H   0.100
-CG2      3.757999897    1.031999946   14.208000183 VAL  8      c3      C  -0.300
-HG21     3.374393702    0.292122275   13.505486488 VAL  8      h       H   0.100
-HG22     4.697329521    0.676970363   14.631930351 VAL  8      h       H   0.100
-HG23     3.033046246    1.182916164   15.007855415 VAL  8      h       H   0.100
-N        5.605999947    4.546000004   11.940999985 ALA  9      n       N  -0.500
-HN       5.984637260    4.591287613   12.897809029 ALA  9      hn      H   0.280
-CA       5.598000050    5.767000198   11.081999779 ALA  9      ca      C   0.120
-HA       4.565777779    5.921326160   10.767674446 ALA  9      h       H   0.100
-C        6.440999985    5.526999950    9.850000381 ALA  9      c'      C   0.380
-O        6.052000046    5.933000088    8.744000435 ALA  9      o'      O  -0.380
-CB       6.021999836    6.977000237   11.890999794 ALA  9      c3      C  -0.300
-HB1      5.950239658    7.871601582   11.272420883 ALA  9      h       H   0.100
-HB2      5.369528770    7.081964016   12.757813454 ALA  9      h       H   0.100
-HB3      7.051515102    6.848640919   12.225253105 ALA  9      h       H   0.100
-N        7.646999836    4.908999920   10.005000114 ARG  10     n       N  -0.500
-HN       7.968383789    4.648912430   10.948380470 ARG  10     hn      H   0.280
-CA       8.496000290    4.609000206    8.836999893 ARG  10     ca      C   0.120
-HA       8.672454834    5.551135063    8.318015099 ARG  10     h       H   0.100
-C        7.797999859    3.608999968    7.875999928 ARG  10     c'      C   0.380
-O        7.877999783    3.778000116    6.651000023 ARG  10     o'      O  -0.380
-CB       9.847000122    4.019999981    9.305000305 ARG  10     c2      C  -0.200
-HB1     10.292553902    4.780714035    9.946011543 ARG  10     h       H   0.110
-HB2      9.592742920    3.191395044    9.965959549 ARG  10     h       H   0.110
-CG      10.751999855    3.607000113    8.149000168 ARG  10     c2      C  -0.200
-HG1     11.631093979    3.136696339    8.589575768 ARG  10     h       H   0.130
-HG2     10.187005997    2.897431850    7.544521332 ARG  10     h       H   0.130
-CD      11.225999832    4.698999882    7.243999958 ARG  10     c2      C  -0.160
-HD1     11.795847893    4.300052166    6.404825211 ARG  10     h       H   0.130
-HD2     10.397437096    5.319350719    6.902313709 ARG  10     h       H   0.130
-NE      12.142999649    5.571000099    8.034999847 ARG  10     n       N  -0.560
-CZ      12.758000374    6.609000206    7.442999840 ARG  10     cr      C   0.380
-NH1     12.538999557    6.932000160    6.157999992 ARG  10     n2      N  -0.560
-HH11    11.887275696    6.371951103    5.590105534 ARG  10     hn      H   0.280
-HH12    13.022671700    7.739827156    5.740416050 ARG  10     hn      H   0.280
-NH2     13.600999832    7.322000027    8.201999664 ARG  10     n2      N  -0.560
-HH21    13.756224632    7.059009075    9.185687065 ARG  10     hn      H   0.280
-HH22    14.093895912    8.133021355    7.801752567 ARG  10     hn      H   0.280
-N        7.185999870    2.582000017    8.444999695 SER  11     n       N  -0.500
-HN       7.181996822    2.472300768    9.469133377 SER  11     hn      H   0.280
-CA       6.500000000    1.583999991    7.565000057 SER  11     ca      C   0.120
-HA       7.232992172    1.158654571    6.879504681 SER  11     h       H   0.100
-C        5.381999969    2.312999964    6.772999763 SER  11     c'      C   0.380
-O        5.212999821    2.016000032    5.557000160 SER  11     o'      O  -0.380
-CB       5.907999992    0.462000012    8.399999619 SER  11     c2      C  -0.170
-HB1      5.275885105    0.867496729    9.190001488 SER  11     h       H   0.100
-HB2      5.339412212   -0.222457558    7.770455360 SER  11     h       H   0.100
-OG       6.989999771   -0.272000015    9.012000084 SER  11     oh      O  -0.380
-HG       6.754035950   -0.477917194    9.993233681 SER  11     ho      H   0.350
-N        4.647999763    3.181999922    7.446000099 ASN  12     n       N  -0.500
-HN       4.830713749    3.344167471    8.446608543 ASN  12     hn      H   0.280
-CA       3.545000076    3.934999943    6.750999928 ASN  12     ca      C   0.120
-HA       2.931945086    3.139469147    6.327450275 ASN  12     h       H   0.100
-C        4.106999874    4.850999832    5.690999985 ASN  12     c'      C   0.380
-O        3.536000013    5.000999928    4.617000103 ASN  12     o'      O  -0.380
-CB       2.663000107    4.677000046    7.748000145 ASN  12     c2      C  -0.200
-HB1      3.340831280    5.294844151    8.336993217 ASN  12     h       H   0.100
-HB2      2.070847750    5.373784065    7.154748440 ASN  12     h       H   0.100
-CG       1.802000046    3.734999895    8.609999657 ASN  12     c'      C   0.380
-OD1      1.567000031    2.612999916    8.164999962 ASN  12     o'      O  -0.380
-ND2      1.394000053    4.251999855    9.767000198 ASN  12     n2      N  -0.560
-HD21     1.661958218    5.212530613   10.024837494 ASN  12     hn      H   0.280
-HD22     0.810311615    3.691485643   10.404206276 ASN  12     hn      H   0.280
-N        5.258999825    5.498000145    6.005000114 PHE  13     n       N  -0.500
-HN       5.665558815    5.373039246    6.943080425 PHE  13     hn      H   0.280
-CA       5.928999901    6.357999802    5.054999828 PHE  13     ca      C   0.120
-HA       5.242126465    7.176824093    4.840915680 PHE  13     h       H   0.100
-C        6.303999901    5.578000069    3.799000025 PHE  13     c'      C   0.380
-O        6.136000156    6.072000027    2.653000116 PHE  13     o'      O  -0.380
-CB       7.183000088    6.993999958    5.754000187 PHE  13     c2      C  -0.200
-HB1      6.822110653    7.422051907    6.689217091 PHE  13     h       H   0.100
-HB2      7.827757359    6.160566807    6.032885551 PHE  13     h       H   0.100
-CG       7.883999825    8.005999565    4.882999897 PHE  13     cp      C   0.000
-CD1      8.906000137    7.585999966    4.026999950 PHE  13     cp      C  -0.100
-HD1      9.200509071    6.536970615    3.996972561 PHE  13     h       H   0.100
-CD2      7.532000065    9.373000145    4.982999802 PHE  13     cp      C  -0.100
-HD2      6.777885437    9.706417084    5.695912361 PHE  13     h       H   0.100
-CE1      9.560000420    8.538999557    3.194000006 PHE  13     cp      C  -0.100
-HE1     10.356478691    8.246096611    2.509945869 PHE  13     h       H   0.100
-CE2      8.175999641   10.281000137    4.144999981 PHE  13     cp      C  -0.100
-HE2      7.907211304   11.336964607    4.173122406 PHE  13     h       H   0.100
-CZ       9.140999794    9.845000267    3.292000055 PHE  13     cp      C  -0.100
-HZ       9.614526749   10.580624580    2.641823530 PHE  13     h       H   0.100
-N        6.900000095    4.389999866    3.989000082 ASN  14     n       N  -0.500
-HN       7.056817055    4.026083469    4.939722538 ASN  14     hn      H   0.280
-CA       7.330999851    3.607000113    2.790999889 ASN  14     ca      C   0.120
-HA       8.025202751    4.266238213    2.269859314 ASN  14     h       H   0.100
-C        6.116000175    3.210000038    1.914999962 ASN  14     c'      C   0.380
-O        6.239999771    3.144000053    0.684000015 ASN  14     o'      O  -0.380
-CB       8.145000458    2.404000044    3.240000010 ASN  14     c2      C  -0.200
-HB1      7.607684612    1.901341796    4.044192791 ASN  14     h       H   0.100
-HB2      8.238607407    1.714848042    2.400710344 ASN  14     h       H   0.100
-CG       9.555000305    2.855999947    3.730000019 ASN  14     c'      C   0.380
-OD1     10.012999535    3.894999981    3.322999954 ASN  14     o'      O  -0.380
-ND2     10.119999886    1.955999970    4.539000034 ASN  14     n2      N  -0.560
-HD21     9.602790833    1.105753064    4.804471970 ASN  14     hn      H   0.280
-HD22    11.072957993    2.112127066    4.897321224 ASN  14     hn      H   0.280
-N        4.993000031    2.927000046    2.571000099 VAL  15     n       N  -0.500
-HN       4.955123901    2.932416916    3.600289106 VAL  15     hn      H   0.280
-CA       3.782000065    2.598999977    1.741999984 VAL  15     ca      C   0.120
-HA       4.121348858    1.813766837    1.066462040 VAL  15     h       H   0.100
-C        3.296000004    3.871000051    1.003999949 VAL  15     c'      C   0.380
-O        2.947000027    3.816999912   -0.188999996 VAL  15     o'      O  -0.380
-CB       2.697999954    1.952999949    2.608000040 VAL  15     c1      C  -0.100
-HB       2.505213737    2.550559521    3.498986244 VAL  15     h       H   0.100
-CG1      1.383999944    1.825999975    1.805999994 VAL  15     c3      C  -0.300
-HG11     0.627347350    1.339950681    2.421900034 VAL  15     h       H   0.100
-HG12     1.035640240    2.818121433    1.518877268 VAL  15     h       H   0.100
-HG13     1.560454965    1.230180860    0.910475850 VAL  15     h       H   0.100
-CG2      3.174000025    0.532999992    3.005000114 VAL  15     c3      C  -0.300
-HG21     3.344338417   -0.058414809    2.105381727 VAL  15     h       H   0.100
-HG22     4.101772785    0.605659664    3.572501659 VAL  15     h       H   0.100
-HG23     2.411232710    0.051358268    3.616807222 VAL  15     h       H   0.100
-N        3.321000099    4.986999989    1.720000029 CYS  16     n       N  -0.500
-HN       3.642014980    4.956790447    2.698231459 CYS  16     hn      H   0.280
-CA       2.890000105    6.284999847    1.126000047 CYS  16     ca      C   0.120
-HA       1.819724441    6.204565048    0.935894310 CYS  16     h       H   0.100
-C        3.687000036    6.597000122   -0.111000001 CYS  16     c'      C   0.380
-O        3.200000048    7.146999836   -1.103000045 CYS  16     o'      O  -0.380
-CB       3.039000034    7.368999958    2.240000010 CYS  16     c2      C  -0.300
-HB1      2.427302361    7.046223164    3.082461596 CYS  16     h       H   0.100
-HB2      4.076938152    7.344151497    2.571914196 CYS  16     h       H   0.100
-SG       2.559000015    9.013999939    1.649000049 CYS  16     s1      S   0.100
-N        4.997000217    6.227000237   -0.100000001 ARG  17     n       N  -0.500
-HN       5.366806507    5.742030144    0.730028629 ARG  17     hn      H   0.280
-CA       5.894999981    6.488999844   -1.213000059 ARG  17     ca      C   0.120
-HA       5.606140137    7.505477905   -1.480268955 ARG  17     h       H   0.100
-C        5.737999916    5.559999943   -2.408999920 ARG  17     c'      C   0.380
-O        6.228000164    5.901000023   -3.506999969 ARG  17     o'      O  -0.380
-CB       7.369999886    6.506999969   -0.731000006 ARG  17     c2      C  -0.200
-HB1      7.554117680    5.576966763   -0.193190947 ARG  17     h       H   0.110
-HB2      8.006169319    6.572014809   -1.613701701 ARG  17     h       H   0.110
-CG       7.717000008    7.686999798    0.206000000 ARG  17     c2      C  -0.200
-HG1      6.892404079    7.845237732    0.901055515 ARG  17     h       H   0.130
-HG2      8.617112160    7.442208767    0.769892812 ARG  17     h       H   0.130
-CD       7.948999882    8.946999550   -0.615000010 ARG  17     c2      C  -0.160
-HD1      7.120620728    9.063755989   -1.313753128 ARG  17     h       H   0.130
-HD2      7.958537579    9.803778648    0.058749799 ARG  17     h       H   0.130
-NE       9.211999893    8.855999947   -1.337000012 ARG  17     n       N  -0.560
-CZ       9.536999702    9.532999992   -2.430999994 ARG  17     cr      C   0.380
-NH1      8.659000397   10.350000381   -3.032000065 ARG  17     n2      N  -0.560
-HH11     7.687877178   10.401560783   -2.692646742 ARG  17     hn      H   0.280
-HH12     8.956042290   10.925786018   -3.832710981 ARG  17     hn      H   0.280
-NH2     10.793000221    9.491000175   -2.898999929 ARG  17     n2      N  -0.560
-HH21    11.487204552    8.872345924   -2.456000090 ARG  17     hn      H   0.280
-HH22    11.063426018   10.077307701   -3.701504469 ARG  17     hn      H   0.280
-N        5.051000118    4.410999775   -2.203999996 LEU  18     n       N  -0.500
-HN       4.617259026    4.215945244   -1.290368676 LEU  18     hn      H   0.280
-CA       4.933000088    3.430999994   -3.325999975 LEU  18     ca      C   0.120
-HA       5.980045319    3.132587433   -3.378404140 LEU  18     h       H   0.100
-C        4.396999836    4.013999939   -4.619999886 LEU  18     c'      C   0.380
-O        4.987999916    3.755000114   -5.686999798 LEU  18     o'      O  -0.380
-CB       4.196000099    2.184000015   -2.862999916 LEU  18     c2      C  -0.200
-HB1      3.339328766    2.530950308   -2.285211325 LEU  18     h       H   0.100
-HB2      3.882649422    1.660040379   -3.765982628 LEU  18     h       H   0.100
-CG       4.960000038    1.177999973   -1.991000056 LEU  18     c1      C  -0.100
-HG       5.379372120    1.654240489   -1.104759574 LEU  18     h       H   0.100
-CD1      3.907000065    0.097000003   -1.633999944 LEU  18     c3      C  -0.300
-HD11     4.372385025   -0.676563323   -1.023166656 LEU  18     h       H   0.100
-HD12     3.089181185    0.555318415   -1.077927470 LEU  18     h       H   0.100
-HD13     3.518241882   -0.348654836   -2.549619913 LEU  18     h       H   0.100
-CD2      6.129000187    0.606000006   -2.767999887 LEU  18     c3      C  -0.300
-HD21     5.767732143    0.166402578   -3.697698832 LEU  18     h       H   0.100
-HD22     6.839241505    1.401178122   -2.994605541 LEU  18     h       H   0.100
-HD23     6.621874809   -0.161501810   -2.171245098 LEU  18     h       H   0.100
-N        3.328999996    4.795000076   -4.543000221 PRO  19     n       N  -0.420
-CA       2.792000055    5.375999928   -5.796999931 PRO  19     ca      C   0.060
-HA       2.750592709    4.562232971   -6.520994663 PRO  19     h       H   0.100
-CD       2.421000004    4.940999985   -3.407999992 PRO  19     c2      C   0.060
-HD1      2.893075705    5.502179623   -2.601574659 PRO  19     h       H   0.100
-HD2      2.129873276    3.967023134   -3.014662504 PRO  19     h       H   0.100
-C        3.572999954    6.539999962   -6.322000027 PRO  19     c'      C   0.380
-O        3.259999990    7.045000076   -7.421999931 PRO  19     o'      O  -0.380
-CB       1.358000040    5.765999794   -5.472000122 PRO  19     c2      C  -0.200
-HB1      1.137144327    6.795158386   -5.755116940 PRO  19     h       H   0.100
-HB2      0.636163235    5.061525822   -5.885241508 PRO  19     h       H   0.100
-CG       1.223000050    5.693999767   -3.993000031 PRO  19     c2      C  -0.200
-HG1      1.192069173    6.702612400   -3.580879211 PRO  19     h       H   0.100
-HG2      0.303467065    5.167813301   -3.736705542 PRO  19     h       H   0.100
-N        4.565000057    7.046999931   -5.559000015 GLY  20     n       N  -0.500
-HN       4.763685703    6.625352859   -4.640502453 GLY  20     hn      H   0.280
-CA       5.366000175    8.190999985   -6.018000126 GLY  20     cg      C   0.020
-HA1      6.411324024    7.914688587   -5.879978657 GLY  20     h       H   0.100
-HA2      5.204787731    8.272821426   -7.092902660 GLY  20     h       H   0.100
-C        5.006999969    9.480999947   -5.280000210 GLY  20     c'      C   0.380
-O        5.534999847   10.510000229   -5.730000019 GLY  20     o'      O  -0.380
-N        4.181000233    9.437999725   -4.262000084 THR  21     n       N  -0.500
-HN       3.805485964    8.521671295   -3.978747845 THR  21     hn      H   0.280
-CA       3.766999960   10.609000206   -3.513000011 THR  21     ca      C   0.120
-HA       3.186850548   11.287978172   -4.137912750 THR  21     h       H   0.100
-C        5.017000198   11.397000313   -3.042000055 THR  21     c'      C   0.380
-O        5.947000027   10.756999969   -2.523000002 THR  21     o'      O  -0.380
-CB       2.992000103   10.187999725   -2.224999905 THR  21     c1      C  -0.070
-HB       3.722551346    9.746408463   -1.547215223 THR  21     h       H   0.100
-OG1      2.051000118    9.144000053   -2.622999907 THR  21     oh      O  -0.380
-HG1      1.135602355    9.567562103   -2.831667185 THR  21     ho      H   0.350
-CG2      2.259999990   11.348999977   -1.550999999 THR  21     c3      C  -0.300
-HG21     1.741620898   10.986124992   -0.663473487 THR  21     h       H   0.100
-HG22     2.980043650   12.114913940   -1.262877345 THR  21     h       H   0.100
-HG23     1.535783529   11.774766922   -2.245502472 THR  21     h       H   0.100
-N        4.971000195   12.703000069   -3.176000118 PRO  22     n       N  -0.420
-CA       6.143000126   13.512999535   -2.696000099 PRO  22     ca      C   0.060
-HA       7.038496494   13.344851494   -3.294257641 PRO  22     h       H   0.100
-CD       3.963999987   13.567000389   -3.811000109 PRO  22     c2      C   0.060
-HD1      3.145355940   13.595741272   -3.091906309 PRO  22     h       H   0.100
-HD2      3.722736835   13.055393219   -4.742746353 PRO  22     h       H   0.100
-C        6.400000095   13.232999802   -1.225000024 PRO  22     c'      C   0.380
-O        5.485000134   13.060999870   -0.381999999 PRO  22     o'      O  -0.380
-CB       5.703000069   14.968999863   -2.920000076 PRO  22     c2      C  -0.200
-HB1      5.180837631   15.406009674   -2.068842649 PRO  22     h       H   0.100
-HB2      6.486554623   15.606681824   -3.329272270 PRO  22     h       H   0.100
-CG       4.676000118   14.892999649   -3.996000051 PRO  22     c2      C  -0.200
-HG1      3.913127184   15.665482521   -3.899067879 PRO  22     h       H   0.100
-HG2      5.117558002   14.866248131   -4.992198467 PRO  22     h       H   0.100
-N        7.728000164   13.296999931   -0.921000004 GLU  23     n       N  -0.500
-HN       8.435604095   13.473001480   -1.648475647 GLU  23     hn      H   0.280
-CA       8.114000320   13.102999687    0.500000000 GLU  23     ca      C   0.120
-HA       7.816065788   12.094260216    0.785972416 GLU  23     h       H   0.100
-C        7.427000046   14.072999954    1.409999967 GLU  23     c'      C   0.380
-O        7.035999775   13.682000160    2.539999962 GLU  23     o'      O  -0.380
-CB       9.647999763   13.284999847    0.660000026 GLU  23     c2      C  -0.200
-HB1      9.905550957   14.228507996    0.178793058 GLU  23     h       H   0.100
-HB2      9.841214180   13.411215782    1.725287557 GLU  23     h       H   0.100
-CG      10.439999580   12.093000412    0.063000001 GLU  23     c2      C  -0.200
-HG1      9.979146957   11.185737610    0.453625947 GLU  23     h       H   0.100
-HG2     10.252198219   12.100539207   -1.010673165 GLU  23     h       H   0.100
-CD      11.940999985   12.170000076    0.391000003 GLU  23     c'      C   0.380
-OE1     12.416000366   13.225000381    0.680999994 GLU  23     o'      O  -0.350
-OE2     12.538999557   11.069999695    0.291999996 GLU  23     oh      O  -0.380
-HE2     11.852339745   10.318097115    0.136945918 GLU  23     ho      H   0.350
-N        7.211999893   15.333999634    0.966000021 ALA  24     n       N  -0.500
-HN       7.454528332   15.605654716    0.002525384 ALA  24     hn      H   0.280
-CA       6.613999844   16.316999435    1.912999988 ALA  24     ca      C   0.120
-HA       7.281579018   16.350204468    2.774008274 ALA  24     h       H   0.100
-C        5.211999893   15.935999870    2.349999905 ALA  24     c'      C   0.380
-O        4.782000065   16.166000366    3.494999886 ALA  24     o'      O  -0.380
-CB       6.605000019   17.694999695    1.246000051 ALA  24     c3      C  -0.300
-HB1      6.237848759   18.439016342    1.952922821 ALA  24     h       H   0.100
-HB2      7.617130280   17.956361771    0.937162876 ALA  24     h       H   0.100
-HB3      5.953601360   17.672107697    0.372354269 ALA  24     h       H   0.100
-N        4.445000172   15.317999840    1.404999971 ILE  25     n       N  -0.500
-HN       4.817237854   15.149471283    0.459517360 ILE  25     hn      H   0.280
-CA       3.073999882   14.894000053    1.756000042 ILE  25     ca      C   0.120
-HA       2.651019573   15.738821983    2.299565554 ILE  25     h       H   0.100
-C        3.085000038   13.642999649    2.644999981 ILE  25     c'      C   0.380
-O        2.315000057   13.522999763    3.578000069 ILE  25     o'      O  -0.380
-CB       2.203999996   14.637000084    0.462000012 ILE  25     c1      C  -0.100
-HB       2.766484499   14.064008713   -0.275151134 ILE  25     h       H   0.100
-CG1      1.815000057   16.048000336   -0.128999993 ILE  25     c2      C  -0.200
-HG11     2.730222702   16.635150909   -0.204643890 ILE  25     h       H   0.100
-HG12     1.443681121   15.888158798   -1.141261339 ILE  25     h       H   0.100
-CG2      0.902999997   13.864000320    0.810999990 ILE  25     c3      C  -0.300
-HG21     0.304098606   13.734000206   -0.090398379 ILE  25     h       H   0.100
-HG22     1.159095764   12.886850357    1.220502138 ILE  25     h       H   0.100
-HG23     0.331401974   14.427850723    1.548189402 ILE  25     h       H   0.100
-CD1      0.755999982   16.760999680    0.757000029 ILE  25     c3      C  -0.300
-HD11     1.158126354   16.905153275    1.759802103 ILE  25     h       H   0.100
-HD12     0.510290921   17.729721069    0.321907312 ILE  25     h       H   0.100
-HD13    -0.144283146   16.148948669    0.811632454 ILE  25     h       H   0.100
-N        4.032000065   12.763999939    2.312999964 CYS  26     n       N  -0.500
-HN       4.636651039   12.911288261    1.492266655 CYS  26     hn      H   0.280
-CA       4.179999828   11.548999786    3.187000036 CYS  26     ca      C   0.120
-HA       3.168948889   11.146821976    3.251257181 CYS  26     h       H   0.100
-C        4.631999969   11.944000244    4.596000195 CYS  26     c'      C   0.380
-O        4.227000237   11.251999855    5.546999931 CYS  26     o'      O  -0.380
-CB       5.038000107   10.517999649    2.539000034 CYS  26     c2      C  -0.300
-HB1      5.986673355   10.992624283    2.288298368 CYS  26     h       H   0.100
-HB2      5.186637402    9.715300560    3.261275530 CYS  26     h       H   0.100
-SG       4.348999977    9.793999672    1.021999955 CYS  26     s1      S   0.100
-N        5.407999992   13.012000084    4.693999767 ALA  27     n       N  -0.500
-HN       5.691634178   13.513016701    3.839930773 ALA  27     hn      H   0.280
-CA       5.879000187   13.501999855    6.026000023 ALA  27     ca      C   0.120
-HA       6.445541859   12.670074463    6.444367886 ALA  27     h       H   0.100
-C        4.696000099   13.907999992    6.881999969 ALA  27     c'      C   0.380
-O        4.527999878   13.421999931    8.024999619 ALA  27     o'      O  -0.380
-CB       6.880000114   14.614999771    5.829999924 ALA  27     c3      C  -0.300
-HB1      7.267490864   14.930619240    6.798676968 ALA  27     h       H   0.100
-HB2      7.702079296   14.259757042    5.208639622 ALA  27     h       H   0.100
-HB3      6.394177914   15.459349632    5.340969563 ALA  27     h       H   0.100
-N        3.826999903   14.802000046    6.357999802 THR  28     n       N  -0.500
-HN       3.955853701   15.176399231    5.407146454 THR  28     hn      H   0.280
-CA       2.690999985   15.220999718    7.193999767 THR  28     ca      C   0.120
-HA       3.191283464   15.484881401    8.125762939 THR  28     h       H   0.100
-C        1.672000051   14.131999969    7.434000015 THR  28     c'      C   0.380
-O        0.947000027   14.112000465    8.468000412 THR  28     o'      O  -0.380
-CB       1.985999942   16.520000458    6.613999844 THR  28     c1      C  -0.070
-HB       1.055821180   16.708566666    7.150013447 THR  28     h       H   0.100
-OG1      1.664000034   16.221000671    5.230000019 THR  28     oh      O  -0.380
-HG1      1.387834191   17.087430954    4.746335030 THR  28     ho      H   0.350
-CG2      2.914000034   17.739000320    6.699999809 THR  28     c3      C  -0.300
-HG21     2.420290470   18.604087830    6.257310867 THR  28     h       H   0.100
-HG22     3.144372940   17.947925568    7.744690895 THR  28     h       H   0.100
-HG23     3.837480545   17.532133102    6.159175873 THR  28     h       H   0.100
-N        1.621000051   13.189999580    6.511000156 TYR  29     n       N  -0.500
-HN       2.223951578   13.259345055    5.678810120 TYR  29     hn      H   0.280
-CA       0.714999974   12.045000076    6.657000065 TYR  29     ca      C   0.120
-HA      -0.294524491   12.413607597    6.838903904 TYR  29     h       H   0.100
-C        1.125000000   11.125000000    7.815000057 TYR  29     c'      C   0.380
-O        0.286000013   10.631999969    8.545000076 TYR  29     o'      O  -0.380
-CB       0.754999995   11.229000092    5.322000027 TYR  29     c2      C  -0.200
-HB1      0.514248192   11.922528267    4.516296864 TYR  29     h       H   0.100
-HB2      1.786919236   10.911371231    5.172484398 TYR  29     h       H   0.100
-CG      -0.202999994   10.043999672    5.354000092 TYR  29     cp      C   0.000
-CD1     -1.547000051   10.336999893    5.644999981 TYR  29     cp      C  -0.100
-HD1     -1.844175816   11.365451813    5.850120068 TYR  29     h       H   0.100
-CD2      0.193000004    8.750000000    5.099999905 TYR  29     cp      C  -0.100
-HD2      1.231727839    8.520407677    4.862445831 TYR  29     h       H   0.100
-CE1     -2.496000051    9.329000473    5.672999859 TYR  29     cp      C  -0.100
-HE1     -3.542724609    9.551148415    5.880649567 TYR  29     h       H   0.100
-CE2     -0.800999999    7.704999924    5.156000137 TYR  29     cp      C  -0.100
-HE2     -0.521442473    6.666428089    4.979036331 TYR  29     h       H   0.100
-CZ      -2.078999996    8.031000137    5.429999828 TYR  29     cp      C   0.030
-OH      -3.096999884    7.057000160    5.458000183 TYR  29     oh      O  -0.380
-HH      -4.016462326    7.520978928    5.472573757 TYR  29     ho      H   0.350
-N        2.470000029   10.984000206    7.994999886 THR  30     n       N  -0.500
-HN       3.124760151   11.572608948    7.460463524 THR  30     hn      H   0.280
-CA       2.986000061    9.994000435    8.949999809 THR  30     ca      C   0.120
-HA       2.109365702    9.410336494    9.230978012 THR  30     h       H   0.100
-C        3.608999968   10.505000114   10.229999542 THR  30     c'      C   0.380
-O        3.766000032    9.715000153   11.185999870 THR  30     o'      O  -0.380
-CB       4.076000214    9.102999687    8.225000381 THR  30     c1      C  -0.070
-HB       4.516047001    8.447491646    8.976511002 THR  30     h       H   0.100
-OG1      5.125000000   10.027000427    7.823999882 THR  30     oh      O  -0.380
-HG1      5.989885330    9.809993744    8.339540482 THR  30     ho      H   0.350
-CG2      3.493000031    8.324000359    7.034999847 THR  30     c3      C  -0.300
-HG21     4.283595562    7.746788025    6.555538177 THR  30     h       H   0.100
-HG22     2.714145184    7.648486614    7.388787270 THR  30     h       H   0.100
-HG23     3.067262888    9.023551941    6.315641403 THR  30     h       H   0.100
-N        3.983999968   11.763999939   10.241000175 GLY  31     n       N  -0.500
-HN       3.725119591   12.370410919    9.449706078 GLY  31     hn      H   0.280
-CA       4.769000053   12.336000443   11.359999657 GLY  31     cg      C   0.020
-HA1      4.444449425   13.369131088   11.484130859 GLY  31     h       H   0.100
-HA2      4.479221344   11.798232079   12.262736320 GLY  31     h       H   0.100
-C        6.255000114   12.243000031   11.105999947 GLY  31     c'      C   0.380
-O        7.037000179   12.750000000   11.954000473 GLY  31     o'      O  -0.380
-N        6.710000038   11.630999565    9.991999626 CYS  32     n       N  -0.500
-HN       6.054100990   11.116460800    9.387064934 CYS  32     hn      H   0.280
-CA       8.140000343   11.694000244    9.635000229 CYS  32     ca      C   0.120
-HA       8.678412437   11.410507202   10.539347649 CYS  32     h       H   0.100
-C        8.500000000   13.140999794    9.206000328 CYS  32     c'      C   0.380
-O        7.580999851   13.949000359    8.944000244 CYS  32     o'      O  -0.380
-CB       8.503999710   10.685999870    8.529999733 CYS  32     c2      C  -0.300
-HB1      7.987734795   10.995699883    7.621343136 CYS  32     h       H   0.100
-HB2      9.584586143   10.726516724    8.392916679 CYS  32     h       H   0.100
-SG       8.048000336    8.987000465    8.880999565 CYS  32     s1      S   0.100
-N        9.793000221   13.409999847    9.173000336 ILE  33     n       N  -0.500
-HN      10.471553802   12.667460442    9.394585609 ILE  33     hn      H   0.280
-CA      10.279999733   14.760000229    8.822999954 ILE  33     ca      C   0.120
-HA       9.389740944   15.283022881    8.473735809 ILE  33     h       H   0.100
-C       11.345999718   14.657999992    7.743000031 ILE  33     c'      C   0.380
-O       11.970999718   13.583000183    7.552000046 ILE  33     o'      O  -0.380
-CB      10.789999962   15.534999847   10.085000038 ILE  33     c1      C  -0.100
-HB      11.123229027   16.501873016    9.707884789 ILE  33     h       H   0.100
-CG1     12.059000015   14.803000450   10.670999527 ILE  33     c2      C  -0.200
-HG11    11.743847847   13.842393875   11.078448296 ILE  33     h       H   0.100
-HG12    12.756343842   14.617484093    9.854057312 ILE  33     h       H   0.100
-CG2      9.684000015   15.685999870   11.137999535 ILE  33     c3      C  -0.300
-HG21    10.058896065   16.270494461   11.978191376 ILE  33     h       H   0.100
-HG22     8.827452660   16.194667816   10.695638657 ILE  33     h       H   0.100
-HG23     9.378940582   14.700247765   11.489184380 ILE  33     h       H   0.100
-CD1     12.732999802   15.675999641   11.781000137 ILE  33     c3      C  -0.300
-HD11    12.021772385   15.850844383   12.588270187 ILE  33     h       H   0.100
-HD12    13.606328964   15.155009270   12.173381805 ILE  33     h       H   0.100
-HD13    13.041068077   16.631135941   11.355658531 ILE  33     h       H   0.100
-N       11.489999771   15.772999763    7.038000107 ILE  34     n       N  -0.500
-HN      10.853153229   16.566915512    7.196191311 ILE  34     hn      H   0.280
-CA      12.552000046   15.876999855    6.035999775 ILE  34     ca      C   0.120
-HA      13.043725967   14.912866592    5.906565666 ILE  34     h       H   0.100
-C       13.590000153   16.916999817    6.559999943 ILE  34     c'      C   0.380
-O       13.168000221   18.006000519    6.945000172 ILE  34     o'      O  -0.380
-CB      11.987000465   16.360000610    4.681000233 ILE  34     c1      C  -0.100
-HB      11.502662659   17.321004868    4.854168892 ILE  34     h       H   0.100
-CG1     10.913999557   15.338000298    4.163000107 ILE  34     c2      C  -0.200
-HG11    11.380437851   14.426782608    3.788544178 ILE  34     h       H   0.100
-HG12    10.170696259   15.118617058    4.929467201 ILE  34     h       H   0.100
-CG2     13.130999565   16.517000198    3.628999949 ILE  34     c3      C  -0.300
-HG21    12.714348793   16.881505966    2.690041304 ILE  34     h       H   0.100
-HG22    13.869889259   17.228136063    3.998366594 ILE  34     h       H   0.100
-HG23    13.608166695   15.551076889    3.463472128 ILE  34     h       H   0.100
-CD1     10.151000023   16.024000168    2.937999964 ILE  34     c3      C  -0.300
-HD11    10.865941048   16.258329391    2.149300337 ILE  34     h       H   0.100
-HD12     9.395269394   15.340338707    2.551244020 ILE  34     h       H   0.100
-HD13     9.670580864   16.941936493    3.276658058 ILE  34     h       H   0.100
-N       14.855999947   16.493000031    6.535999775 ILE  35     n       N  -0.500
-HN      15.087069511   15.531770706    6.246958256 ILE  35     hn      H   0.280
-CA      15.930000305   17.454000473    6.940999985 ILE  35     ca      C   0.120
-HA      15.448633194   18.412040710    7.137327194 ILE  35     h       H   0.100
-C       16.913000107   17.549999237    5.818999767 ILE  35     c'      C   0.380
-O       17.097000122   16.659999847    4.969999790 ILE  35     o'      O  -0.380
-CB      16.621999741   16.995000839    8.284999847 ILE  35     c1      C  -0.100
-HB      17.372821808   17.751832962    8.512095451 ILE  35     h       H   0.100
-CG1     17.360000610   15.651000023    8.067000389 ILE  35     c2      C  -0.200
-HG11    16.597890854   14.882443428    7.938127518 ILE  35     h       H   0.100
-HG12    17.962522507   15.757192612    7.164896488 ILE  35     h       H   0.100
-CG2     15.592000008   16.974000931    9.434000015 ILE  35     c3      C  -0.300
-HG21    16.095645905   16.731447220   10.369737625 ILE  35     h       H   0.100
-HG22    15.121275902   17.953468323    9.518616676 ILE  35     h       H   0.100
-HG23    14.830537796   16.222230911    9.226348877 ILE  35     h       H   0.100
-CD1     18.298000336   15.206000328    9.218999863 ILE  35     c3      C  -0.300
-HD11    17.719526291   15.091951370   10.135765076 ILE  35     h       H   0.100
-HD12    18.762899399   14.254055977    8.962544441 ILE  35     h       H   0.100
-HD13    19.071800232   15.958778381    9.369535446 ILE  35     h       H   0.100
-N       17.663999557   18.669000626    5.806000233 PRO  36     n       N  -0.420
-CA      18.635000229   18.861000061    4.737999916 PRO  36     ca      C   0.060
-HA      18.191711426   18.625682831    3.770414352 PRO  36     h       H   0.100
-CD      17.371000290   19.899999619    6.596000195 PRO  36     c2      C   0.060
-HD1     17.637220383   19.770334244    7.645006180 PRO  36     h       H   0.100
-HD2     16.312007904   20.154773712    6.554459572 PRO  36     h       H   0.100
-C       19.924999237   18.041999817    4.948999882 PRO  36     c'      C   0.380
-O       20.593000412   17.742000580    3.944999933 PRO  36     o'      O  -0.380
-CB      18.944999695   20.364000320    4.782999992 PRO  36     c2      C  -0.200
-HB1     20.011636734   20.533958435    4.929625034 PRO  36     h       H   0.100
-HB2     18.596609116   20.857370377    3.875635624 PRO  36     h       H   0.100
-CG      18.238000870   20.937000275    5.907999992 PRO  36     c2      C  -0.200
-HG1     18.980670929   21.346309662    6.592840672 PRO  36     h       H   0.100
-HG2     17.637973785   21.766929626    5.534794807 PRO  36     h       H   0.100
-N       20.172000885   17.729999542    6.217000008 GLY  37     n       N  -0.500
-HN      19.520402908   17.994186401    6.969678879 GLY  37     hn      H   0.280
-CA      21.451999664   16.968999863    6.513000011 GLY  37     cg      C   0.020
-HA1     22.220170975   17.196077347    5.773777485 GLY  37     h       H   0.100
-HA2     21.806970596   17.180898666    7.521560192 GLY  37     h       H   0.100
-C       21.142999649   15.477999687    6.427000046 GLY  37     c'      C   0.380
-O       20.138000488   15.022999763    5.877999783 GLY  37     o'      O  -0.380
-N       22.055000305   14.701000214    7.032000065 ALA  38     n       N  -0.500
-HN      22.826601028   15.162067413    7.534940720 ALA  38     hn      H   0.280
-CA      22.018999100   13.241999626    7.019999981 ALA  38     ca      C   0.120
-HA      21.118928909   12.994981766    6.457010269 ALA  38     h       H   0.100
-C       21.944000244   12.628000259    8.395999908 ALA  38     c'      C   0.380
-O       21.868999481   11.387000084    8.435000420 ALA  38     o'      O  -0.380
-CB      23.246000290   12.696999550    6.275000095 ALA  38     c3      C  -0.300
-HB1     23.164216995   11.613998413    6.182674408 ALA  38     h       H   0.100
-HB2     23.296331406   13.143034935    5.281710148 ALA  38     h       H   0.100
-HB3     24.149721146   12.946521759    6.830985546 ALA  38     h       H   0.100
-N       21.893999100   13.435000420    9.435999870 THR  39     n       N  -0.500
-HN      21.824220657   14.451409340    9.284524918 THR  39     hn      H   0.280
-CA      21.936000824   12.911000252   10.809000015 THR  39     ca      C   0.120
-HA      22.114582062   11.836632729   10.764920235 THR  39     h       H   0.100
-C       20.614999771   13.190999985   11.520999908 THR  39     c'      C   0.380
-O       20.357000351   14.317000389   11.947999954 THR  39     o'      O  -0.380
-CB      23.131000519   13.600999832   11.593000412 THR  39     c1      C  -0.070
-HB      22.981323242   14.676721573   11.685302734 THR  39     h       H   0.100
-OG1     24.284000397   13.401000023   10.708999634 THR  39     oh      O  -0.380
-HG1     24.421899796   14.240586281   10.128500938 THR  39     ho      H   0.350
-CG2     23.340000153   12.935000420   12.961999893 THR  39     c3      C  -0.300
-HG21    24.219049454   13.362584114   13.444229126 THR  39     h       H   0.100
-HG22    22.463815689   13.106077194   13.587406158 THR  39     h       H   0.100
-HG23    23.485591888   11.863260269   12.826802254 THR  39     h       H   0.100
-N       19.826999664   12.109999657   11.642000198 CYS  40     n       N  -0.500
-HN      20.122940063   11.185415268   11.297814369 CYS  40     hn      H   0.280
-CA      18.503999710   12.312000275   12.298000336 CYS  40     ca      C   0.120
-HA      18.057098389   13.220839500   11.895023346 CYS  40     h       H   0.100
-C       18.684000015   12.451000214   13.784000397 CYS  40     c'      C   0.380
-O       19.533000946   11.718000412   14.362000465 CYS  40     o'      O  -0.380
-CB      17.582000732   11.116999626   11.996000290 CYS  40     c2      C  -0.300
-HB1     18.086227417   10.251184464   12.425209045 CYS  40     h       H   0.100
-HB2     16.700305939   11.271791458   12.617895126 CYS  40     h       H   0.100
-SG      17.198999405   10.928999901   10.237000465 CYS  40     s1      S   0.100
-N       17.879999161   13.265999794   14.425999641 PRO  41     n       N  -0.420
-CA      17.923999786   13.420999527   15.876999855 PRO  41     ca      C   0.060
-HA      18.941534042   13.662834167   16.183986664 PRO  41     h       H   0.100
-CD      16.858999252   14.149999619   13.779000282 PRO  41     c2      C   0.060
-HD1     16.215919495   13.587250710   13.102345467 PRO  41     h       H   0.100
-HD2     17.329374313   14.943244934   13.197958946 PRO  41     h       H   0.100
-C       17.392000198   12.206000328   16.593999863 PRO  41     c'      C   0.380
-O       16.652000427   11.368000031   16.033000946 PRO  41     o'      O  -0.380
-CB      17.076000214   14.657999992   16.145000458 PRO  41     c2      C  -0.200
-HB1     16.444255829   14.584781647   17.030233383 PRO  41     h       H   0.100
-HB2     17.617696762   15.599854469   16.057970047 PRO  41     h       H   0.100
-CG      16.097999573   14.689000130   14.996999741 PRO  41     c2      C  -0.200
-HG1     15.253420830   14.016077042   15.145191193 PRO  41     h       H   0.100
-HG2     15.789084435   15.700772285   14.734343529 PRO  41     h       H   0.100
-N       17.728000641   12.123999596   17.884000778 GLY  42     n       N  -0.500
-HN      18.268247604   12.885299683   18.319267273 GLY  42     hn      H   0.280
-CA      17.333999634   10.956000328   18.690999985 GLY  42     cg      C   0.020
-HA1     17.766984940   10.084270477   18.200376511 GLY  42     h       H   0.100
-HA2     17.761390686   11.109748840   19.681858063 GLY  42     h       H   0.100
-C       15.875000000   10.687999725   18.871000290 GLY  42     c'      C   0.380
-O       15.434000015    9.550000191   19.166000366 GLY  42     o'      O  -0.380
-N       15.036000252   11.746999741   18.715000153 ASP  43     n       N  -0.500
-HN      15.424054146   12.679033279   18.510971069 ASP  43     hn      H   0.280
-CA      13.564000130   11.572999954   18.836000443 ASP  43     ca      C   0.120
-HA      13.474464417   10.696401596   19.477605820 ASP  43     h       H   0.100
-C       12.935999870   11.227000237   17.469999313 ASP  43     c'      C   0.380
-O       11.720000267   11.039999962   17.427999496 ASP  43     o'      O  -0.380
-CB      12.932999611   12.737000465   19.579999924 ASP  43     c2      C  -0.200
-HB1     11.860553741   12.547567368   19.625556946 ASP  43     h       H   0.100
-HB2     13.367670059   12.754883766   20.579420090 ASP  43     h       H   0.100
-CG      13.140000343   14.093999863   18.958000183 ASP  43     c'      C   0.380
-OD1     14.109000206   14.303000450   18.211999893 ASP  43     o'      O  -0.350
-OD2     12.267000198   14.963000298   19.264999390 ASP  43     oh      O  -0.380
-HD2     12.695192337   15.899699211   19.252908707 ASP  43     ho      H   0.350
-N       13.725000381   11.173999786   16.424999237 TYR  44     n       N  -0.500
-HN      14.713005066   11.441411018   16.540052414 TYR  44     hn      H   0.280
-CA      13.256999969   10.744999886   15.081000328 TYR  44     ca      C   0.120
-HA      12.264418602   10.301728249   15.160951614 TYR  44     h       H   0.100
-C       14.274999619    9.687000275   14.612000465 TYR  44     c'      C   0.380
-O       14.930000305    9.862000465   13.567999840 TYR  44     o'      O  -0.380
-CB      13.199999809   11.913999557   14.071000099 TYR  44     c2      C  -0.200
-HB1     14.121270180   12.493051529   14.134719849 TYR  44     h       H   0.100
-HB2     13.091276169   11.516075134   13.062071800 TYR  44     h       H   0.100
-CG      12.000000000   12.819000244   14.399000168 TYR  44     cp      C   0.000
-CD1     12.119000435   13.852999687   15.331999779 TYR  44     cp      C  -0.100
-HD1     13.067806244   14.011770248   15.844503403 TYR  44     h       H   0.100
-CD2     10.774999619   12.616999626   13.762000084 TYR  44     cp      C  -0.100
-HD2     10.673528671   11.813380241   13.032616615 TYR  44     h       H   0.100
-CE1     11.045000076   14.675000191   15.609999657 TYR  44     cp      C  -0.100
-HE1     11.163392067   15.500525475   16.311847687 TYR  44     h       H   0.100
-CE2      9.675999641   13.432999611   14.048000336 TYR  44     cp      C  -0.100
-HE2      8.726944923   13.273748398   13.536108017 TYR  44     h       H   0.100
-CZ       9.802000046   14.456000328   14.996000290 TYR  44     cp      C   0.030
-OH       8.739999771   15.265000343   15.269000053 TYR  44     oh      O  -0.380
-HH       9.048466682   16.247716904   15.272980690 TYR  44     ho      H   0.350
-N       14.342000008    8.640000343   15.421999931 ALA  45     n       N  -0.500
-HN      13.638368607    8.505084991   16.162000656 ALA  45     hn      H   0.280
-CA      15.444999695    7.666999817   15.246000290 ALA  45     ca      C   0.120
-HA      16.332574844    8.216528893   14.932426453 ALA  45     h       H   0.100
-C       15.170999527    6.532999992   14.279999733 ALA  45     c'      C   0.380
-O       16.093000412    5.704999924   14.038999557 ALA  45     o'      O  -0.380
-CB      15.680000305    7.098999977   16.681999207 ALA  45     c3      C  -0.300
-HB1     16.535034180    6.423069000   16.670495987 ALA  45     h       H   0.100
-HB2     15.876356125    7.920741558   17.370683670 ALA  45     h       H   0.100
-HB3     14.792826653    6.556271553   17.008296967 ALA  45     h       H   0.100
-N       13.965999603    6.501999855   13.739000320 ASNC 46     n       N  -0.500
-HN      13.318986893    7.281283855   13.926057816 ASNC 46     hn      H   0.280
-CA      13.512000084    5.394999981   12.878000259 ASNC 46     ca      C   0.120
-HA      14.292015076    4.641647816   12.988171577 ASNC 46     h       H   0.100
-C       13.310999870    5.853000164   11.454999924 ASNC 46     c-      C   0.140
-O       13.732999802    6.928999901   11.026000023 ASNC 46     o-      O  -0.570
-OXT     12.703000069    4.973000050   10.746000290 ASNC 46     o-      O  -0.570
-CB      12.265999794    4.769000053   13.501000404 ASNC 46     c2      C  -0.200
-HB1     11.471806526    5.515164375   13.476576805 ASNC 46     h       H   0.100
-HB2     11.959742546    3.937092304   12.866779327 ASNC 46     h       H   0.100
-CG      12.538000107    4.303999901   14.921999931 ASNC 46     c'      C   0.380
-OD1     11.982000351    4.848999977   15.885999680 ASNC 46     o'      O  -0.380
-ND2     13.406999588    3.298000097   15.015000343 ASNC 46     n2      N  -0.560
-HD21    13.826193810    2.899175167   14.162875175 ASNC 46     hn      H   0.280
-HD22    13.659525871    2.919377804   15.938999176 ASNC 46     hn      H   0.280
-end                                                                             
-end                                                                             
-
diff --git a/tools/msi2lmp/test/crambin.mdf b/tools/msi2lmp/test/crambin.mdf
deleted file mode 100644
index 9539629ee2..0000000000
--- a/tools/msi2lmp/test/crambin.mdf
+++ /dev/null
@@ -1,840 +0,0 @@
-!BIOSYM molecular_data 4
-
-!DATE:      Mon Jul 14 13:41:24 1997     INSIGHT generated molecular data file 
-
-#topology                                                                      
-
-@column 1 element                                                              
-@column 2 atom_type cvff                                                       
-@column 3 charge_group cvff                                                    
-@column 4 isotope                                                              
-@column 5 formal_charge                                                        
-@column 6 charge cvff                                                          
-@column 7 switching_atom cvff                                                  
-@column 8 oop_flag cvff                                                        
-@column 9 chirality_flag                                                       
-@column 10 occupancy                                                           
-@column 11 xray_temp_factor                                                    
-@column 12 connections                                                         
-
-@molecule CRAMBIN                                                             
-
-THRN_1:N            N  n4      pep+ 0  0  -0.5000 1 0 8  1.0000 13.7900 CA HN1 HN2 HN3 
-THRN_1:HN3          H  hn      pep+ 0  0   0.3600 0 0 8  1.0000  0.0000 N 
-THRN_1:HN1          H  hn      pep+ 0  0   0.3600 0 0 8  1.0000  0.0000 N 
-THRN_1:HN2          H  hn      pep+ 0  0   0.3600 0 0 8  1.0000  0.0000 N 
-THRN_1:CA           C  ca      pep+ 0  0   0.3200 0 0 8  1.0000 10.8000 C CB N HA 
-THRN_1:HA           H  h       pep+ 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-THRN_1:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  9.1900 O/2.0 CA THR_2:N/1.5 
-THRN_1:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.8500 C/2.0 
-THRN_1:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000 13.0200 CG2 OG1 CA HB 
-THRN_1:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THRN_1:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000 15.0600 CB HG1 
-THRN_1:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
-THRN_1:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000 14.2300 CB HG21 HG22 HG23 
-THRN_1:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THRN_1:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THRN_1:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_2:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.8100 CA THRN_1:C/1.5 HN 
-THR_2:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-THR_2:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  8.3100 C CB N HA 
-THR_2:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-THR_2:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.8000 O/2.0 CA CYS_3:N/1.5 
-THR_2:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.9400 C/2.0 
-THR_2:CB            C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000 10.3200 CG2 OG1 CA HB 
-THR_2:HB            H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THR_2:OG1           O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000 12.8100 CB HG1 
-THR_2:HG1           H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
-THR_2:CG2           C  c3      meG  0  0  -0.3000 1 0 8  1.0000 11.9000 CB HG21 HG22 HG23 
-THR_2:HG21          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_2:HG22          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_2:HG23          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-CYS_3:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.2400 CA THR_2:C/1.5 HN 
-CYS_3:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-CYS_3:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.3900 C CB N HA 
-CYS_3:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-CYS_3:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.4500 O/2.0 CA CYS_4:N/1.5 
-CYS_3:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.5400 C/2.0 
-CYS_3:CB            C  c2      cs   0  0  -0.3000 1 0 8  1.0000  5.9900 SG CA HB1 HB2 
-CYS_3:HB1           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_3:HB2           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_3:SG            S  s1      cs   0  0   0.1000 0 0 8  1.0000  7.0100 CB CYS_40:SG 
-CYS_4:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.9000 CA CYS_3:C/1.5 HN 
-CYS_4:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-CYS_4:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.2400 C CB N HA 
-CYS_4:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-CYS_4:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.7200 O/2.0 CA PRO_5:N/1.5 
-CYS_4:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.3000 C/2.0 
-CYS_4:CB            C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.4100 SG CA HB1 HB2 
-CYS_4:HB1           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_4:HB2           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_4:SG            S  s1      cs   0  0   0.1000 0 0 8  1.0000  4.7200 CB CYS_32:SG 
-PRO_5:N             N  n       pepN 0  0  -0.4200 1 1 8  1.0000  3.9600 CA CD CYS_4:C/1.5 
-PRO_5:CA            C  ca      pepN 0  0   0.0600 0 0 8  1.0000  4.2500 C CB N HA 
-PRO_5:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-PRO_5:CD            C  c2      pepN 0  0   0.0600 0 0 8  1.0000  5.2000 N CG HD1 HD2 
-PRO_5:HD1           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_5:HD2           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_5:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.9600 O/2.0 CA SER_6:N/1.5 
-PRO_5:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.4400 C/2.0 
-PRO_5:CB            C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.1100 CG CA HB1 HB2 
-PRO_5:HB1           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_5:HB2           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_5:CG            C  c2      meG  0  0  -0.2000 1 0 8  1.0000  5.2400 CD CB HG1 HG2 
-PRO_5:HG1           H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-PRO_5:HG2           H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-SER_6:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.8300 CA PRO_5:C/1.5 HN 
-SER_6:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-SER_6:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.4500 C CB N HA 
-SER_6:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-SER_6:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.9900 O/2.0 CA ILE_7:N/1.5 
-SER_6:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.6100 C/2.0 
-SER_6:CB            C  c2      coh  0  0  -0.1700 0 0 8  1.0000  5.0500 OG CA HB1 HB2 
-SER_6:HB1           H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-SER_6:HB2           H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-SER_6:OG            O  oh      coh  0  0  -0.3800 1 0 8  1.0000  6.3900 CB HG 
-SER_6:HG            H  ho      coh  0  0   0.3500 0 0 8  1.0000  0.0000 OG 
-ILE_7:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.9400 CA SER_6:C/1.5 HN 
-ILE_7:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ILE_7:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.3300 C CB N HA 
-ILE_7:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ILE_7:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.3200 O/2.0 CA VAL_8:N/1.5 
-ILE_7:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.8500 C/2.0 
-ILE_7:CB            C  c1      meB  0  0  -0.1000 1 0 8  1.0000  8.4300 CG2 CG1 CA HB 
-ILE_7:HB            H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ILE_7:CG1           C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  9.7800 CD1 CB HG11 HG12 
-ILE_7:HG11          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_7:HG12          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_7:CG2           C  c3      meG2 0  0  -0.3000 1 0 8  1.0000 11.7000 CB HG21 HG22 HG23 
-ILE_7:HG21          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_7:HG22          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_7:HG23          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_7:CD1           C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  9.9200 CG1 HD11 HD12 HD13 
-ILE_7:HD11          H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_7:HD12          H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_7:HD13          H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-VAL_8:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.0200 CA ILE_7:C/1.5 HN 
-VAL_8:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-VAL_8:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.9300 C CB N HA 
-VAL_8:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-VAL_8:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.3900 O/2.0 CA ALA_9:N/1.5 
-VAL_8:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.3000 C/2.0 
-VAL_8:CB            C  c1      meB  0  0  -0.1000 1 0 8  1.0000  9.6400 CG1 CG2 CA HB 
-VAL_8:HB            H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-VAL_8:CG1           C  c3      meG1 0  0  -0.3000 1 0 8  1.0000 13.8500 CB HG11 HG12 HG13 
-VAL_8:HG11          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-VAL_8:HG12          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-VAL_8:HG13          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-VAL_8:CG2           C  c3      meG2 0  0  -0.3000 1 0 8  1.0000 11.9700 CB HG21 HG22 HG23 
-VAL_8:HG21          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-VAL_8:HG22          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-VAL_8:HG23          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ALA_9:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7300 CA VAL_8:C/1.5 HN 
-ALA_9:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ALA_9:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.5600 C CB N HA 
-ALA_9:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ALA_9:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1300 O/2.0 CA ARG_10:N/1.5 
-ALA_9:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.3600 C/2.0 
-ALA_9:CB            C  c3      meB  0  0  -0.3000 1 0 8  1.0000  4.8000 CA HB1 HB2 HB3 
-ALA_9:HB1           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_9:HB2           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_9:HB3           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ARG_10:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7300 CA ALA_9:C/1.5 HN 
-ARG_10:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ARG_10:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.3800 C CB N HA 
-ARG_10:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ARG_10:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.4700 O/2.0 CA SER_11:N/1.5 
-ARG_10:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.6700 C/2.0 
-ARG_10:CB           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  3.9500 CG CA HB1 HB2 
-ARG_10:HB1          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
-ARG_10:HB2          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
-ARG_10:CG           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  4.5500 CD CB HG1 HG2 
-ARG_10:HG1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
-ARG_10:HG2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
-ARG_10:CD           C  c2      c3nc 0  0  -0.1600 1 0 8  1.0000  5.8900 NE CG HD1 HD2 
-ARG_10:HD1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
-ARG_10:HD2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
-ARG_10:NE           N  n       c3nc 0  0  -0.5600 0 0 8  1.0000  6.2000 CZ/2.0 CD 
-ARG_10:CZ           C  cr      c3nc 0  0   0.3800 0 1 8  1.0000  7.5200 NH1 NH2 NE/2.0 
-ARG_10:NH1          N  n2      am1  0  0  -0.5600 1 1 8  1.0000 10.6800 CZ HH11 HH12 
-ARG_10:HH11         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
-ARG_10:HH12         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
-ARG_10:NH2          N  n2      am2  0  0  -0.5600 1 1 8  1.0000  9.4800 CZ HH21 HH22 
-ARG_10:HH21         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
-ARG_10:HH22         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
-SER_11:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.1900 CA ARG_10:C/1.5 HN 
-SER_11:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-SER_11:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.6000 C CB N HA 
-SER_11:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-SER_11:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.8400 O/2.0 CA ASN_12:N/1.5 
-SER_11:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.8400 C/2.0 
-SER_11:CB           C  c2      coh  0  0  -0.1700 0 0 8  1.0000  5.9100 OG CA HB1 HB2 
-SER_11:HB1          H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-SER_11:HB2          H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-SER_11:OG           O  oh      coh  0  0  -0.3800 1 0 8  1.0000  8.3800 CB HG 
-SER_11:HG           H  ho      coh  0  0   0.3500 0 0 8  1.0000  0.0000 OG 
-ASN_12:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.5400 CA SER_11:C/1.5 HN 
-ASN_12:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ASN_12:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.5700 C CB N HA 
-ASN_12:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ASN_12:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1400 O/2.0 CA PHE_13:N/1.5 
-ASN_12:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.5200 C/2.0 
-ASN_12:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.4200 CG CA HB1 HB2 
-ASN_12:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASN_12:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASN_12:CG           C  c'      coG  0  0   0.3800 1 1 8  1.0000  8.2500 OD1/2.0 ND2/1.5 CB 
-ASN_12:OD1          O  o'      coG  0  0  -0.3800 0 0 8  1.0000 12.7200 CG/2.0 
-ASN_12:ND2          N  n2      amD  0  0  -0.5600 1 1 8  1.0000  9.9200 CG/1.5 HD21 HD22 
-ASN_12:HD21         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
-ASN_12:HD22         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
-PHE_13:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.4300 CA ASN_12:C/1.5 HN 
-PHE_13:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-PHE_13:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.4900 C CB N HA 
-PHE_13:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-PHE_13:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.4000 O/2.0 CA ASN_14:N/1.5 
-PHE_13:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.0700 C/2.0 
-PHE_13:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.4800 CG CA HB1 HB2 
-PHE_13:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PHE_13:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PHE_13:CG           C  cp      arG  0  0   0.0000 1 1 8  1.0000  5.5700 CD1/1.5 CD2/1.5 CB 
-PHE_13:CD1          C  cp      arD1 0  0  -0.1000 1 1 8  1.0000  6.9900 CE1/1.5 CG/1.5 HD1 
-PHE_13:HD1          H  h       arD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-PHE_13:CD2          C  cp      arD2 0  0  -0.1000 1 1 8  1.0000  6.5200 CG/1.5 CE2/1.5 HD2 
-PHE_13:HD2          H  h       arD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
-PHE_13:CE1          C  cp      arE1 0  0  -0.1000 1 1 8  1.0000  8.2000 CZ/1.5 CD1/1.5 HE1 
-PHE_13:HE1          H  h       arE1 0  0   0.1000 0 0 8  1.0000  0.0000 CE1 
-PHE_13:CE2          C  cp      arE2 0  0  -0.1000 1 1 8  1.0000  6.3400 CD2/1.5 CZ/1.5 HE2 
-PHE_13:HE2          H  h       arE2 0  0   0.1000 0 0 8  1.0000  0.0000 CE2 
-PHE_13:CZ           C  cp      arZ  0  0  -0.1000 1 1 8  1.0000  6.8400 CE2/1.5 CE1/1.5 HZ 
-PHE_13:HZ           H  h       arZ  0  0   0.1000 0 0 8  1.0000  0.0000 CZ 
-ASN_14:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.6400 CA PHE_13:C/1.5 HN 
-ASN_14:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ASN_14:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.3100 C CB N HA 
-ASN_14:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ASN_14:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.9800 O/2.0 CA VAL_15:N/1.5 
-ASN_14:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.2200 C/2.0 
-ASN_14:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.8100 CG CA HB1 HB2 
-ASN_14:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASN_14:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASN_14:CG           C  c'      coG  0  0   0.3800 1 1 8  1.0000  6.8200 OD1/2.0 ND2/1.5 CB 
-ASN_14:OD1          O  o'      coG  0  0  -0.3800 0 0 8  1.0000  9.4300 CG/2.0 
-ASN_14:ND2          N  n2      amD  0  0  -0.5600 1 1 8  1.0000  8.2100 CG/1.5 HD21 HD22 
-ASN_14:HD21         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
-ASN_14:HD22         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
-VAL_15:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7600 CA ASN_14:C/1.5 HN 
-VAL_15:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-VAL_15:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.9800 C CB N HA 
-VAL_15:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-VAL_15:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.8000 O/2.0 CA CYS_16:N/1.5 
-VAL_15:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.8500 C/2.0 
-VAL_15:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  4.7100 CG1 CG2 CA HB 
-VAL_15:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-VAL_15:CG1          C  c3      meG1 0  0  -0.3000 1 0 8  1.0000  6.6700 CB HG11 HG12 HG13 
-VAL_15:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-VAL_15:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-VAL_15:HG13         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-VAL_15:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  6.2600 CB HG21 HG22 HG23 
-VAL_15:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-VAL_15:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-VAL_15:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-CYS_16:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7900 CA VAL_15:C/1.5 HN 
-CYS_16:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-CYS_16:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.5400 C CB N HA 
-CYS_16:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-CYS_16:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.4800 O/2.0 CA ARG_17:N/1.5 
-CYS_16:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.6300 C/2.0 
-CYS_16:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.5800 SG CA HB1 HB2 
-CYS_16:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_16:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_16:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  5.6600 CB CYS_26:SG 
-ARG_17:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.9900 CA CYS_16:C/1.5 HN 
-ARG_17:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ARG_17:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.8300 C CB N HA 
-ARG_17:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ARG_17:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.7900 O/2.0 CA LEU_18:N/1.5 
-ARG_17:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.3900 C/2.0 
-ARG_17:CB           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  4.1100 CG CA HB1 HB2 
-ARG_17:HB1          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
-ARG_17:HB2          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
-ARG_17:CG           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  4.6900 CD CB HG1 HG2 
-ARG_17:HG1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
-ARG_17:HG2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
-ARG_17:CD           C  c2      c3nc 0  0  -0.1600 1 0 8  1.0000  5.1000 NE CG HD1 HD2 
-ARG_17:HD1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
-ARG_17:HD2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
-ARG_17:NE           N  n       c3nc 0  0  -0.5600 0 0 8  1.0000  4.7100 CZ/2.0 CD 
-ARG_17:CZ           C  cr      c3nc 0  0   0.3800 0 1 8  1.0000  5.2800 NH1 NH2 NE/2.0 
-ARG_17:NH1          N  n2      am1  0  0  -0.5600 1 1 8  1.0000  6.6700 CZ HH11 HH12 
-ARG_17:HH11         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
-ARG_17:HH12         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
-ARG_17:NH2          N  n2      am2  0  0  -0.5600 1 1 8  1.0000  6.4100 CZ HH21 HH22 
-ARG_17:HH21         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
-ARG_17:HH22         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
-LEU_18:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.7000 CA ARG_17:C/1.5 HN 
-LEU_18:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-LEU_18:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.4600 C CB N HA 
-LEU_18:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-LEU_18:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.1300 O/2.0 CA PRO_19:N/1.5 
-LEU_18:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.5500 C/2.0 
-LEU_18:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.4700 CG CA HB1 HB2 
-LEU_18:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-LEU_18:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-LEU_18:CG           C  c1      meG  0  0  -0.1000 1 0 8  1.0000  7.4300 CD1 CD2 CB HG 
-LEU_18:HG           H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-LEU_18:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  8.7000 CG HD11 HD12 HD13 
-LEU_18:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-LEU_18:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-LEU_18:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-LEU_18:CD2          C  c3      meD2 0  0  -0.3000 1 0 8  1.0000  9.3900 CG HD21 HD22 HD23 
-LEU_18:HD21         H  h       meD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
-LEU_18:HD22         H  h       meD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
-LEU_18:HD23         H  h       meD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
-PRO_19:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  4.2800 CA CD LEU_18:C/1.5 
-PRO_19:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  5.3800 C CB N HA 
-PRO_19:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-PRO_19:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000  6.4500 N CG HD1 HD2 
-PRO_19:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_19:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_19:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.3000 O/2.0 CA GLY_20:N/1.5 
-PRO_19:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.6200 C/2.0 
-PRO_19:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.8700 CG CA HB1 HB2 
-PRO_19:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_19:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_19:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000  6.4700 CD CB HG1 HG2 
-PRO_19:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-PRO_19:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-GLY_20:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.9400 CA PRO_19:C/1.5 HN 
-GLY_20:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-GLY_20:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  5.3900 C N HA1 HA2 
-GLY_20:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_20:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_20:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.0300 O/2.0 CA THR_21:N/1.5 
-GLY_20:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.3400 C/2.0 
-THR_21:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.1000 CA GLY_20:C/1.5 HN 
-THR_21:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-THR_21:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.9400 C CB N HA 
-THR_21:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-THR_21:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.9600 O/2.0 CA PRO_22:N/1.5 
-THR_21:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.8200 C/2.0 
-THR_21:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000  4.1300 CG2 OG1 CA HB 
-THR_21:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THR_21:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000  5.4500 CB HG1 
-THR_21:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
-THR_21:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000  5.4100 CB HG21 HG22 HG23 
-THR_21:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_21:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_21:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-PRO_22:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  5.0400 CA CD THR_21:C/1.5 
-PRO_22:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  4.6900 C CB N HA 
-PRO_22:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-PRO_22:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000  4.9000 N CG HD1 HD2 
-PRO_22:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_22:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_22:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1900 O/2.0 CA GLU_23:N/1.5 
-PRO_22:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.4700 C/2.0 
-PRO_22:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  7.1200 CG CA HB1 HB2 
-PRO_22:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_22:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_22:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000  7.0300 CD CB HG1 HG2 
-PRO_22:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-PRO_22:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-GLU_23:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.1600 CA PRO_22:C/1.5 HN 
-GLU_23:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-GLU_23:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.3100 C CB N HA 
-GLU_23:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLU_23:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1100 O/2.0 CA ALA_24:N/1.5 
-GLU_23:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.1100 C/2.0 
-GLU_23:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.1600 CG CA HB1 HB2 
-GLU_23:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-GLU_23:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-GLU_23:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000  7.4800 CD CB HG1 HG2 
-GLU_23:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-GLU_23:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-GLU_23:CD           C  c'      cooh 0  0   0.3800 1 1 8  1.0000  9.4000 OE1/2.0 OE2 CG 
-GLU_23:OE1          O  o'      cooh 0  0  -0.3500 0 0 8  1.0000 10.4000 CD/2.0 
-GLU_23:OE2          O  oh      cooh 0  0  -0.3800 0 0 8  1.0000 13.3200 CD HE2 
-GLU_23:HE2          H  ho      cooh 0  0   0.3500 0 0 8  1.0000  0.0000 OE2 
-ALA_24:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.5600 CA GLU_23:C/1.5 HN 
-ALA_24:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ALA_24:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.4900 C CB N HA 
-ALA_24:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ALA_24:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1000 O/2.0 CA ILE_25:N/1.5 
-ALA_24:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.6400 C/2.0 
-ALA_24:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000  5.8000 CA HB1 HB2 HB3 
-ALA_24:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_24:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_24:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ILE_25:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.3700 CA ALA_24:C/1.5 HN 
-ILE_25:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ILE_25:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.4400 C CB N HA 
-ILE_25:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ILE_25:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.3200 O/2.0 CA CYS_26:N/1.5 
-ILE_25:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.7200 C/2.0 
-ILE_25:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  6.4200 CG2 CG1 CA HB 
-ILE_25:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ILE_25:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  7.5000 CD1 CB HG11 HG12 
-ILE_25:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_25:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_25:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  7.6500 CB HG21 HG22 HG23 
-ILE_25:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_25:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_25:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_25:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  7.8000 CG1 HD11 HD12 HD13 
-ILE_25:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_25:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_25:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-CYS_26:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.9200 CA ILE_25:C/1.5 HN 
-CYS_26:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-CYS_26:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.3700 C CB N HA 
-CYS_26:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-CYS_26:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.9500 O/2.0 CA ALA_27:N/1.5 
-CYS_26:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.7400 C/2.0 
-CYS_26:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.6300 SG CA HB1 HB2 
-CYS_26:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_26:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_26:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  5.6100 CB CYS_16:SG 
-ALA_27:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.8900 CA CYS_26:C/1.5 HN 
-ALA_27:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ALA_27:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.4300 C CB N HA 
-ALA_27:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ALA_27:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.2600 O/2.0 CA THR_28:N/1.5 
-ALA_27:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.4400 C/2.0 
-ALA_27:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000  5.3600 CA HB1 HB2 HB3 
-ALA_27:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_27:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_27:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THR_28:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.5300 CA ALA_27:C/1.5 HN 
-THR_28:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-THR_28:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.0800 C CB N HA 
-THR_28:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-THR_28:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.6200 O/2.0 CA TYR_29:N/1.5 
-THR_28:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.8000 C/2.0 
-THR_28:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000  6.0300 CG2 OG1 CA HB 
-THR_28:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THR_28:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000  7.1900 CB HG1 
-THR_28:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
-THR_28:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000  7.3400 CB HG21 HG22 HG23 
-THR_28:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_28:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_28:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-TYR_29:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.0100 CA THR_28:C/1.5 HN 
-TYR_29:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-TYR_29:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.6000 C CB N HA 
-TYR_29:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-TYR_29:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.9200 O/2.0 CA THR_30:N/1.5 
-TYR_29:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.1300 C/2.0 
-TYR_29:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  9.6600 CG CA HB1 HB2 
-TYR_29:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-TYR_29:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-TYR_29:CG           C  cp      arG  0  0   0.0000 1 1 8  1.0000 11.5600 CD1/1.5 CD2/1.5 CB 
-TYR_29:CD1          C  cp      arD1 0  0  -0.1000 1 1 8  1.0000 12.8500 CE1/1.5 CG/1.5 HD1 
-TYR_29:HD1          H  h       arD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-TYR_29:CD2          C  cp      arD2 0  0  -0.1000 1 1 8  1.0000 14.4400 CG/1.5 CE2/1.5 HD2 
-TYR_29:HD2          H  h       arD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
-TYR_29:CE1          C  cp      arE1 0  0  -0.1000 1 1 8  1.0000 16.6100 CZ/1.5 CD1/1.5 HE1 
-TYR_29:HE1          H  h       arE1 0  0   0.1000 0 0 8  1.0000  0.0000 CE1 
-TYR_29:CE2          C  cp      arE2 0  0  -0.1000 1 1 8  1.0000 17.1100 CD2/1.5 CZ/1.5 HE2 
-TYR_29:HE2          H  h       arE2 0  0   0.1000 0 0 8  1.0000  0.0000 CE2 
-TYR_29:CZ           C  cp      phol 0  0   0.0300 0 1 8  1.0000 19.9900 OH CE2/1.5 CE1/1.5 
-TYR_29:OH           O  oh      phol 0  0  -0.3800 1 0 8  1.0000 28.9800 CZ HH 
-TYR_29:HH           H  ho      phol 0  0   0.3500 0 0 8  1.0000  0.0000 OH 
-THR_30:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.3100 CA TYR_29:C/1.5 HN 
-THR_30:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-THR_30:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.7000 C CB N HA 
-THR_30:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-THR_30:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.2800 O/2.0 CA GLY_31:N/1.5 
-THR_30:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  8.7700 C/2.0 
-THR_30:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000  6.5500 CG2 OG1 CA HB 
-THR_30:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THR_30:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000  6.5700 CB HG1 
-THR_30:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
-THR_30:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000  7.2900 CB HG21 HG22 HG23 
-THR_30:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_30:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_30:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-GLY_31:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.9900 CA THR_30:C/1.5 HN 
-GLY_31:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-GLY_31:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  5.5000 C N HA1 HA2 
-GLY_31:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_31:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_31:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1900 O/2.0 CA CYS_32:N/1.5 
-GLY_31:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.1200 C/2.0 
-CYS_32:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.3000 CA GLY_31:C/1.5 HN 
-CYS_32:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-CYS_32:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.8900 C CB N HA 
-CYS_32:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-CYS_32:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.5000 O/2.0 CA ILE_33:N/1.5 
-CYS_32:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.8200 C/2.0 
-CYS_32:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.6600 SG CA HB1 HB2 
-CYS_32:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_32:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_32:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  5.3300 CB CYS_4:SG 
-ILE_33:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  6.0200 CA CYS_32:C/1.5 HN 
-ILE_33:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ILE_33:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.2400 C CB N HA 
-ILE_33:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ILE_33:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.1600 O/2.0 CA ILE_34:N/1.5 
-ILE_33:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.1900 C/2.0 
-ILE_33:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  5.4900 CG2 CG1 CA HB 
-ILE_33:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ILE_33:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  6.8500 CD1 CB HG11 HG12 
-ILE_33:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_33:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_33:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  6.4500 CB HG21 HG22 HG23 
-ILE_33:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_33:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_33:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_33:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  8.9400 CG1 HD11 HD12 HD13 
-ILE_33:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_33:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_33:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_34:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.5200 CA ILE_33:C/1.5 HN 
-ILE_34:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ILE_34:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.8200 C CB N HA 
-ILE_34:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ILE_34:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.9200 O/2.0 CA ILE_35:N/1.5 
-ILE_34:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.2200 C/2.0 
-ILE_34:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  8.1100 CG2 CG1 CA HB 
-ILE_34:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ILE_34:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  9.5900 CD1 CB HG11 HG12 
-ILE_34:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_34:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_34:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  9.7300 CB HG21 HG22 HG23 
-ILE_34:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_34:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_34:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_34:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000 13.4100 CG1 HD11 HD12 HD13 
-ILE_34:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_34:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_34:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_35:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.0600 CA ILE_34:C/1.5 HN 
-ILE_35:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ILE_35:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  7.5200 C CB N HA 
-ILE_35:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ILE_35:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.6300 O/2.0 CA PRO_36:N/1.5 
-ILE_35:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.9000 C/2.0 
-ILE_35:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  8.0700 CG2 CG1 CA HB 
-ILE_35:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ILE_35:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  9.4100 CD1 CB HG11 HG12 
-ILE_35:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_35:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
-ILE_35:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  9.4600 CB HG21 HG22 HG23 
-ILE_35:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_35:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_35:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-ILE_35:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  9.8500 CG1 HD11 HD12 HD13 
-ILE_35:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_35:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-ILE_35:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-PRO_36:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  8.0700 CA CD ILE_35:C/1.5 
-PRO_36:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  8.7800 C CB N HA 
-PRO_36:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-PRO_36:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000  9.5300 N CG HD1 HD2 
-PRO_36:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_36:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_36:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  8.3100 O/2.0 CA GLY_37:N/1.5 
-PRO_36:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.0900 C/2.0 
-PRO_36:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  9.6700 CG CA HB1 HB2 
-PRO_36:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_36:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_36:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000 10.1500 CD CB HG1 HG2 
-PRO_36:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-PRO_36:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-GLY_37:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  8.4800 CA PRO_36:C/1.5 HN 
-GLY_37:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-GLY_37:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  9.2000 C N HA1 HA2 
-GLY_37:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_37:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_37:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000 10.4100 O/2.0 CA ALA_38:N/1.5 
-GLY_37:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000 12.0600 C/2.0 
-ALA_38:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  9.2400 CA GLY_37:C/1.5 HN 
-ALA_38:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ALA_38:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  9.2400 C CB N HA 
-ALA_38:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ALA_38:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  9.6000 O/2.0 CA THR_39:N/1.5 
-ALA_38:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000 13.6500 C/2.0 
-ALA_38:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000 10.4300 CA HB1 HB2 HB3 
-ALA_38:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_38:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_38:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THR_39:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  8.7000 CA ALA_38:C/1.5 HN 
-THR_39:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-THR_39:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  9.4600 C CB N HA 
-THR_39:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-THR_39:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  8.3200 O/2.0 CA CYS_40:N/1.5 
-THR_39:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.8900 C/2.0 
-THR_39:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000 10.7200 CG2 OG1 CA HB 
-THR_39:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-THR_39:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000 11.6600 CB HG1 
-THR_39:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
-THR_39:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000 11.8100 CB HG21 HG22 HG23 
-THR_39:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_39:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-THR_39:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
-CYS_40:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.6400 CA THR_39:C/1.5 HN 
-CYS_40:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-CYS_40:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  8.0500 C CB N HA 
-CYS_40:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-CYS_40:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  7.6300 O/2.0 CA PRO_41:N/1.5 
-CYS_40:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.6400 C/2.0 
-CYS_40:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  7.8000 SG CA HB1 HB2 
-CYS_40:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_40:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-CYS_40:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  7.3000 CB CYS_3:SG 
-PRO_41:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  8.0000 CA CD CYS_40:C/1.5 
-PRO_41:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  8.9600 C CB N HA 
-PRO_41:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-PRO_41:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000 10.4900 N CG HD1 HD2 
-PRO_41:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_41:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
-PRO_41:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  9.0600 O/2.0 CA GLY_42:N/1.5 
-PRO_41:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  8.8200 C/2.0 
-PRO_41:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000 10.3900 CG CA HB1 HB2 
-PRO_41:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_41:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-PRO_41:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000 10.9900 CD CB HG1 HG2 
-PRO_41:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-PRO_41:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
-GLY_42:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.5500 CA PRO_41:C/1.5 HN 
-GLY_42:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-GLY_42:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  8.0000 C N HA1 HA2 
-GLY_42:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_42:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-GLY_42:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  7.2200 O/2.0 CA ASP_43:N/1.5 
-GLY_42:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  8.4100 C/2.0 
-ASP_43:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.5400 CA GLY_42:C/1.5 HN 
-ASP_43:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ASP_43:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.8500 C CB N HA 
-ASP_43:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ASP_43:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.8700 O/2.0 CA TYR_44:N/1.5 
-ASP_43:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.2900 C/2.0 
-ASP_43:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.7200 CG CA HB1 HB2 
-ASP_43:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASP_43:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASP_43:CG           C  c'      cooh 0  0   0.3800 1 1 8  1.0000  8.5900 OD1/2.0 OD2 CB 
-ASP_43:OD1          O  o'      cooh 0  0  -0.3500 0 0 8  1.0000  9.5900 CG/2.0 
-ASP_43:OD2          O  oh      cooh 0  0  -0.3800 0 0 8  1.0000 11.4500 CG HD2 
-ASP_43:HD2          H  ho      cooh 0  0   0.3500 0 0 8  1.0000  0.0000 OD2 
-TYR_44:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.2200 CA ASP_43:C/1.5 HN 
-TYR_44:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-TYR_44:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.5600 C CB N HA 
-TYR_44:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-TYR_44:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.6100 O/2.0 CA ALA_45:N/1.5 
-TYR_44:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.0400 C/2.0 
-TYR_44:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.4100 CG CA HB1 HB2 
-TYR_44:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-TYR_44:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-TYR_44:CG           C  cp      arG  0  0   0.0000 1 1 8  1.0000  5.3400 CD1/1.5 CD2/1.5 CB 
-TYR_44:CD1          C  cp      arD1 0  0  -0.1000 1 1 8  1.0000  6.5900 CE1/1.5 CG/1.5 HD1 
-TYR_44:HD1          H  h       arD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
-TYR_44:CD2          C  cp      arD2 0  0  -0.1000 1 1 8  1.0000  5.9400 CG/1.5 CE2/1.5 HD2 
-TYR_44:HD2          H  h       arD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
-TYR_44:CE1          C  cp      arE1 0  0  -0.1000 1 1 8  1.0000  5.9700 CZ/1.5 CD1/1.5 HE1 
-TYR_44:HE1          H  h       arE1 0  0   0.1000 0 0 8  1.0000  0.0000 CE1 
-TYR_44:CE2          C  cp      arE2 0  0  -0.1000 1 1 8  1.0000  5.1700 CD2/1.5 CZ/1.5 HE2 
-TYR_44:HE2          H  h       arE2 0  0   0.1000 0 0 8  1.0000  0.0000 CE2 
-TYR_44:CZ           C  cp      phol 0  0   0.0300 0 1 8  1.0000  5.9600 OH CE2/1.5 CE1/1.5 
-TYR_44:OH           O  oh      phol 0  0  -0.3800 1 0 8  1.0000  8.6000 CZ HH 
-TYR_44:HH           H  ho      phol 0  0   0.3500 0 0 8  1.0000  0.0000 OH 
-ALA_45:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.7600 CA TYR_44:C/1.5 HN 
-ALA_45:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ALA_45:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.8900 C CB N HA 
-ALA_45:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ALA_45:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.6700 O/2.0 CA ASNC_46:N/1.5 
-ALA_45:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.5600 C/2.0 
-ALA_45:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000  6.8200 CA HB1 HB2 HB3 
-ALA_45:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_45:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ALA_45:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASNC_46:N           N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.8000 CA ALA_45:C/1.5 HN 
-ASNC_46:HN          H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
-ASNC_46:CA          C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.1500 C CB N HA 
-ASNC_46:HA          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
-ASNC_46:C           C  c-      pep- 0  0   0.1400 1 1 8  1.0000  6.6100 O/1.5 OXT/1.5 CA 
-ASNC_46:O           O  o-      pep- 0  0  -0.5700 0 0 8  1.0000  7.1800 C/1.5 
-ASNC_46:OXT         O  o-      pep- 0  0  -0.5700 0 0 8  1.0000  7.8600 C/1.5 
-ASNC_46:CB          C  c2      meB  0  0  -0.2000 1 0 8  1.0000  7.2700 CG CA HB1 HB2 
-ASNC_46:HB1         H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASNC_46:HB2         H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
-ASNC_46:CG          C  c'      coG  0  0   0.3800 1 1 8  1.0000  7.9800 OD1/2.0 ND2/1.5 CB 
-ASNC_46:OD1         O  o'      coG  0  0  -0.3800 0 0 8  1.0000 11.0000 CG/2.0 
-ASNC_46:ND2         N  n2      amD  0  0  -0.5600 1 1 8  1.0000 10.3200 CG/1.5 HD21 HD22 
-ASNC_46:HD21        H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
-ASNC_46:HD22        H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
-
-
-#atomset                                                                      
-
-
-@quartet torsion *:*_*:chi1
-N      CA     CB     OG1   
-
-@quartet torsion *:*_*:chi2
-CA     CB     OG1    HG1   
-
-@quartet torsion *:*_*:ch2'
-CA     CB     CG2    HG21  
-
-@quartet torsion *:*_*:psi 
-N      CA     C      *:N   
-
-@quartet torsion *:*_*:omeg
-CA     C      *:N    *:CA  
-
-@quartet torsion *:*_*:phi 
-*:C    N      CA     C     
-
-@quartet torsion *:CYS_*:chi1
-N      CA     CB     SG    
-
-@quartet torsion *:*_*:chi1
-N      CA     CB     CG    
-
-@quartet torsion *:SER_*:chi1
-N      CA     CB     OG    
-
-@quartet torsion *:SER_*:chi2
-CA     CB     OG     HG    
-
-@quartet torsion *:*_*:chi1
-N      CA     CB     CG1   
-
-@quartet torsion *:ILE_*:chi2
-CA     CB     CG1    CD1   
-
-@quartet torsion *:ILE_*:chi3
-CB     CG1    CD1    HD11  
-
-@quartet torsion *:VAL_*:chi2
-CA     CB     CG1    HG11  
-
-@quartet torsion *:ALA_*:chi1
-N      CA     CB     HB1   
-
-@quartet torsion *:*_*:chi2
-CA     CB     CG     CD    
-
-@quartet torsion *:ARG_*:chi3
-CB     CG     CD     NE    
-
-@quartet torsion *:ARG_*:chi4
-CG     CD     NE     CZ    
-
-@quartet torsion *:ARG_*:chi5
-CD     NE     CZ     NH1   
-
-@quartet torsion *:*_*:chi2
-CA     CB     CG     ND2   
-
-@quartet torsion *:*_*:chi3
-CB     CG     ND2    HD21  
-
-@quartet torsion *:*_*:chi2
-CA     CB     CG     CD1   
-
-@quartet torsion *:LEU_18:chi3
-CB     CG     CD1    HD11  
-
-@quartet torsion *:LEU_18:ch2'
-CA     CB     CG     CD2   
-
-@quartet torsion *:LEU_18:ch3'
-CB     CG     CD2    HD21  
-
-@quartet torsion *:GLU_23:chi3
-CB     CG     CD     OE2   
-
-@quartet torsion *:GLU_23:chi4
-CG     CD     OE2    HE2   
-
-@quartet torsion *:TYR_*:chi3
-CE1    CZ     OH     HH    
-
-@quartet torsion *:ASP_43:chi2
-CA     CB     CG     OD2   
-
-@quartet torsion *:ASP_43:chi3
-CB     CG     OD2    HD2   
-
-
-@list subset  CRN$TURNT1
-CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
-GLY_42:N HN CA HA1 HA2 C O 
-ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 
-TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
-
-@list subset  CRN$TURN
-CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
-GLY_42:N HN CA HA1 HA2 C O 
-ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 
-TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
-
-@list subset  CRN$SHEETS1
-CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-CYS_3:N HN CA HA C O CB HB1 HB2 SG 
-CYS_4:N HN CA HA C O CB HB1 HB2 SG 
-CYS_32:N HN CA HA C O CB HB1 HB2 SG 
-ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-
-@list subset  CRN$SHEET
-CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-CYS_3:N HN CA HA C O CB HB1 HB2 SG 
-CYS_4:N HN CA HA C O CB HB1 HB2 SG 
-CYS_32:N HN CA HA C O CB HB1 HB2 SG 
-ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-
-@list subset  CRN$HELIXH2
-CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 
-ALA_24:N HN CA HA C O CB HB1 HB2 HB3 
-ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-CYS_26:N HN CA HA C O CB HB1 HB2 SG 
-ALA_27:N HN CA HA C O CB HB1 HB2 HB3 
-THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
-THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-
-@list subset  CRN$HELIXH1
-CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
-ALA_9:N HN CA HA C O CB HB1 HB2 HB3 
-ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
-SER_11:N HN CA HA C O CB HB1 HB2 OG HG 
-ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
-PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ 
-ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
-VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
-CYS_16:N HN CA HA C O CB HB1 HB2 SG 
-ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
-LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 
-PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
-
-@list subset  CRN$HELIX
-CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
-ALA_9:N HN CA HA C O CB HB1 HB2 HB3 
-ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
-SER_11:N HN CA HA C O CB HB1 HB2 OG HG 
-ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
-PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ 
-ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
-VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
-CYS_16:N HN CA HA C O CB HB1 HB2 SG 
-ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
-LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 
-PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
-GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 
-ALA_24:N HN CA HA C O CB HB1 HB2 HB3 
-ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
-CYS_26:N HN CA HA C O CB HB1 HB2 SG 
-ALA_27:N HN CA HA C O CB HB1 HB2 HB3 
-THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
-THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
-#end
-
diff --git a/tools/msi2lmp/test/nylon.car b/tools/msi2lmp/test/nylon.car
deleted file mode 100644
index 824666b24f..0000000000
--- a/tools/msi2lmp/test/nylon.car
+++ /dev/null
@@ -1,124 +0,0 @@
-!BIOSYM archive 3                                                               
-PBC=OFF                                                                         
-input file for discover                                                         
-!DATE Mon Jul 14 17:01:24 1997                                                  
-C        1.493000031   20.593999863   -0.449999988 MOL  1      c2      C   0.220
-C1       2.328000069   19.871000290    0.623000026 MOL  1      c2      C  -0.200
-C2       2.887000084   20.902999878    1.621000051 MOL  1      c2      C  -0.200
-C3       3.533999920   20.169000626    2.809999943 MOL  1      c2      C  -0.200
-C4       4.085000038   21.201000214    3.812999964 MOL  1      c2      C  -0.200
-C5       4.731999874   20.466999054    5.001999855 MOL  1      c2      C   0.020
-N        5.270999908   21.479000092    5.985000134 MOL  1      n       N  -0.500
-C6       6.477000237   21.142000198    6.829999924 MOL  1      c'      C   0.380
-O        7.435999870   22.232000351    7.244999886 MOL  1      o'      O  -0.380
-C7       6.728000164   19.687000275    7.267000198 MOL  1      c2      C  -0.200
-C8       7.763999939   19.665000916    8.406999588 MOL  1      c2      C  -0.200
-C9       7.464000225   18.486000061    9.350999832 MOL  1      c2      C  -0.200
-C10      8.416000366   18.541000366   10.560999870 MOL  1      c2      C  -0.200
-C11      8.112999916   17.364999771   11.506999969 MOL  1      c'      C   0.380
-O1       6.711999893   16.809000015   11.597000122 MOL  1      o'      O  -0.380
-HC1      2.111000061   20.704999924   -1.401000023 MOL  1      h       H   0.100
-HC2      1.195999980   21.625999451   -0.067000002 MOL  1      h       H   0.100
-H11      3.191999912   19.319000244    0.125000000 MOL  1      h       H   0.100
-H12      1.669999957   19.124000549    1.179000020 MOL  1      h       H   0.100
-H21      3.670000076   21.548999786    1.101999998 MOL  1      h       H   0.100
-H22      2.039000034   21.563999176    1.998999953 MOL  1      h       H   0.100
-H31      4.388000011   19.513999939    2.434000015 MOL  1      h       H   0.100
-H32      2.753999949   19.517999649    3.325999975 MOL  1      h       H   0.100
-H41      4.866000175   21.853000641    3.298000097 MOL  1      h       H   0.100
-H42      3.232000113   21.857000351    4.190000057 MOL  1      h       H   0.100
-H51      5.585000038   19.811000824    4.625999928 MOL  1      h       H   0.100
-H52      3.951999903   19.815999985    5.518000126 MOL  1      h       H   0.100
-HN       4.782000065   22.469999313    6.085999966 MOL  1      hn      H   0.280
-H71      7.124000072   19.086999893    6.382999897 MOL  1      h       H   0.100
-H72      5.751999855   19.225000381    7.632999897 MOL  1      h       H   0.100
-H81      8.809000015   19.542999268    7.967999935 MOL  1      h       H   0.100
-H82      7.709000111   20.642000198    8.989999771 MOL  1      h       H   0.100
-H91      7.614999771   17.503000259    8.793999672 MOL  1      h       H   0.100
-H92      6.385000229   18.555000305    9.713999748 MOL  1      h       H   0.100
-H101     9.494999886   18.468999863   10.199000359 MOL  1      h       H   0.100
-H102     8.267000198   19.524000168   11.118000031 MOL  1      h       H   0.100
-N1       9.217000008   16.766000748   12.345000267 MOL  1      n       N  -0.500
-C12      8.902999878   16.179000854   13.701000214 MOL  1      c2      C   0.020
-C13      9.892000198   15.039999962   14.008999825 MOL  1      c2      C  -0.200
-C14      9.138999939   13.871000290   14.671999931 MOL  1      c2      C  -0.200
-C15     10.074000359   12.652999878   14.779999733 MOL  1      c2      C  -0.200
-C16      9.317999840   11.480999947   15.434000015 MOL  1      c2      C  -0.200
-C17     10.253000259   10.262000084   15.543000221 MOL  1      c2      C   0.020
-N2       9.512000084    9.114000320   16.184000015 MOL  1      n       N  -0.500
-C18     10.263999939    8.095999718   17.007999420 MOL  1      c'      C   0.380
-O2      11.720000267    8.319999695   17.337999344 MOL  1      o'      O  -0.380
-C19      9.545000076    6.831999779   17.513000488 MOL  1      c2      C  -0.200
-C20     10.385999680    6.170000076   18.621000290 MOL  1      c2      C  -0.200
-C21      9.451999664    5.482999802   19.634000778 MOL  1      c2      C  -0.200
-C22     10.281999588    4.934999943   20.809999466 MOL  1      c2      C  -0.200
-H221    10.808575630    5.755126953   21.298067093 MOL  1      h       H   0.100
-H222    11.006152153    4.209916592   20.438573837 MOL  1      h       H   0.100
-C23      9.347999573    4.250999928   21.825000763 MOL  1      c'      C   0.380
-O3       9.854000092    3.098999977   22.659999847 MOL  1      o'      O  -0.380
-H1      10.260000229   16.757999420   11.965000153 MOL  1      hn      H   0.280
-H121     8.998000145   16.989000320   14.496999741 MOL  1      h       H   0.100
-H122     7.839000225   15.769000053   13.699999809 MOL  1      h       H   0.100
-H131    10.701999664   15.418999672   14.715999603 MOL  1      h       H   0.100
-H132    10.373000145   14.680000305   13.039999962 MOL  1      h       H   0.100
-H141     8.796999931   14.180999756   15.713999748 MOL  1      h       H   0.100
-H142     8.229999542   13.597000122   14.039999962 MOL  1      h       H   0.100
-H151    10.979000092   12.923000336   15.418000221 MOL  1      h       H   0.100
-H152    10.421999931   12.345999718   13.739000320 MOL  1      h       H   0.100
-H161     8.970999718   11.786999702   16.475999832 MOL  1      h       H   0.100
-H162     8.413000107   11.208999634   14.796999931 MOL  1      h       H   0.100
-H171    11.159000397   10.532999992   16.180000305 MOL  1      h       H   0.100
-H172    10.600999832    9.956000328   14.501000404 MOL  1      h       H   0.100
-H2       8.413999557    9.017000198   16.048999786 MOL  1      hn      H   0.280
-H191     9.411000252    6.098999977   16.649999619 MOL  1      h       H   0.100
-H192     8.522999763    7.116000175   17.930999756 MOL  1      h       H   0.100
-H201    11.081000328    5.394000053   18.159000397 MOL  1      h       H   0.100
-H202    11.005000114    6.965000153   19.155000687 MOL  1      h       H   0.100
-H211     8.904000282    4.623000145   19.124000549 MOL  1      h       H   0.100
-H212     8.692000389    6.237999916   20.024999619 MOL  1      h       H   0.100
-N3       7.925000191    4.731999874   21.985000610 MOL  1      n       N  -0.500
-C24      7.053999901    4.160999775   23.077999115 MOL  1      c2      C   0.020
-C25      6.034999847    5.223000050   23.531999588 MOL  1      c2      C  -0.200
-C26      5.895999908    5.179999828   25.065000534 MOL  1      c2      C  -0.200
-C27      5.052000046    6.377999783   25.538000107 MOL  1      c2      C  -0.200
-C28      4.921000004    6.340000153   27.072000504 MOL  1      c2      C  -0.200
-C29      4.077000141    7.538000107   27.545999527 MOL  1      c2      C   0.020
-N4       3.948999882    7.500999928   29.049999237 MOL  1      n       N  -0.500
-C30      2.717999935    8.065999985   29.716999054 MOL  1      c'      C   0.380
-O4       1.600000024    8.638999939   28.878000259 MOL  1      o'      O  -0.380
-C31      2.601000071    8.059000015   31.252000809 MOL  1      c2      C  -0.200
-C32      1.139000058    8.319000244   31.658000946 MOL  1      c2      C  -0.200
-C33      0.828000009    7.570000172   32.967998505 MOL  1      c2      C  -0.200
-C34     -0.667999983    7.721000195   33.304000854 MOL  1      c2      C  -0.200
-C35     -0.978999972    6.969999790   34.611000061 MOL  1      c'      C   0.450
-O5      -2.085999966    7.455999851   35.515998840 MOL  1      o-      O  -0.500
-H3       7.519999981    5.506000042   21.299999237 MOL  1      hn      H   0.280
-H241     6.498000145    3.246999979   22.683000565 MOL  1      h       H   0.100
-H242     7.703999996    3.855999947   23.962999344 MOL  1      h       H   0.100
-H251     5.022999763    5.008999825   23.052999496 MOL  1      h       H   0.100
-H252     6.395999908    6.256000042   23.211999893 MOL  1      h       H   0.100
-H261     5.383999825    4.209000111   25.372999191 MOL  1      h       H   0.100
-H262     6.929999828    5.231999874   25.541999817 MOL  1      h       H   0.100
-H271     4.014999866    6.322000027   25.068000793 MOL  1      h       H   0.100
-H272     5.559999943    7.348999977   25.224000931 MOL  1      h       H   0.100
-H281     4.413000107    5.369999886   27.386999130 MOL  1      h       H   0.100
-H282     5.958000183    6.395999908   27.544000626 MOL  1      h       H   0.100
-H291     3.039999962    7.482999802   27.075000763 MOL  1      h       H   0.100
-H292     4.585000038    8.508999825   27.232000351 MOL  1      h       H   0.100
-H4       4.760000229    7.059000015   29.665000916 MOL  1      hn      H   0.280
-H311     3.266999960    8.875000000   31.687999725 MOL  1      h       H   0.100
-H312     2.931999922    7.044000149   31.653999329 MOL  1      h       H   0.100
-H321     0.980000019    9.437000275   31.813999176 MOL  1      h       H   0.100
-H322     0.442999989    7.947999954   30.834999084 MOL  1      h       H   0.100
-H331     1.452999949    8.008000374   33.813999176 MOL  1      h       H   0.100
-H332     1.078999996    6.465000153   32.842998505 MOL  1      h       H   0.100
-H341    -0.919000030    8.826000214   33.431999207 MOL  1      h       H   0.100
-H342    -1.294000030    7.285999775   32.457000732 MOL  1      h       H   0.100
-O6      -0.179000005    5.745999813   34.987998962 MOL  1      o-      O  -0.500
-N5       0.250000000   19.790000916   -0.746999979 MOL  1      n4      N  -0.500
-HN51     0.118000001   19.704999924   -1.845999956 MOL  1      hn      H   0.360
-HN52    -0.634000003   20.298000336   -0.307000011 MOL  1      hn      H   0.360
-H53      0.349999994   18.775999069   -0.307000011 MOL  1      hn      H   0.360
-end                                                                             
-end                                                                             
-
diff --git a/tools/msi2lmp/test/nylon.mdf b/tools/msi2lmp/test/nylon.mdf
deleted file mode 100644
index 38e189834b..0000000000
--- a/tools/msi2lmp/test/nylon.mdf
+++ /dev/null
@@ -1,142 +0,0 @@
-!BIOSYM molecular_data 4
-
-!DATE:      Mon Jul 14 17:01:24 1997     INSIGHT generated molecular data file 
-
-#topology                                                                      
-
-@column 1 element                                                              
-@column 2 atom_type cvff                                                       
-@column 3 charge_group cvff                                                    
-@column 4 isotope                                                              
-@column 5 formal_charge                                                        
-@column 6 charge cvff                                                          
-@column 7 switching_atom cvff                                                  
-@column 8 oop_flag cvff                                                        
-@column 9 chirality_flag                                                       
-@column 10 occupancy                                                           
-@column 11 xray_temp_factor                                                    
-@column 12 connections                                                         
-
-@molecule NYLON2                                                              
-
-MOL_1:C             C  c2      MOL  0  0   0.2200 0 0 8  1.0000  0.0000 C1 HC1 HC2 N5 
-MOL_1:C1            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C C2 H11 H12 
-MOL_1:C2            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C1 C3 H21 H22 
-MOL_1:C3            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C2 C4 H31 H32 
-MOL_1:C4            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C3 C5 H41 H42 
-MOL_1:C5            C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 C4 N H51 H52 
-MOL_1:N             N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C5 C6 HN 
-MOL_1:C6            C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 N O/2.0 C7 
-MOL_1:O             O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C6/2.0 
-MOL_1:C7            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C6 C8 H71 H72 
-MOL_1:C8            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C7 C9 H81 H82 
-MOL_1:C9            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C8 C10 H91 H92 
-MOL_1:C10           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C9 C11 H101 H102 
-MOL_1:C11           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 C10 O1/2.0 N1/1.5 
-MOL_1:O1            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C11/2.0 
-MOL_1:HC1           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C 
-MOL_1:HC2           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C 
-MOL_1:H11           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C1 
-MOL_1:H12           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C1 
-MOL_1:H21           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C2 
-MOL_1:H22           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C2 
-MOL_1:H31           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C3 
-MOL_1:H32           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C3 
-MOL_1:H41           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C4 
-MOL_1:H42           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C4 
-MOL_1:H51           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C5 
-MOL_1:H52           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C5 
-MOL_1:HN            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N 
-MOL_1:H71           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C7 
-MOL_1:H72           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C7 
-MOL_1:H81           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C8 
-MOL_1:H82           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C8 
-MOL_1:H91           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C9 
-MOL_1:H92           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C9 
-MOL_1:H101          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C10 
-MOL_1:H102          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C10 
-MOL_1:N1            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C11/1.5 C12 H1 
-MOL_1:C12           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 N1 C13 H121 H122 
-MOL_1:C13           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C12 C14 H131 H132 
-MOL_1:C14           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C13 C15 H141 H142 
-MOL_1:C15           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C14 C16 H151 H152 
-MOL_1:C16           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C15 C17 H161 H162 
-MOL_1:C17           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 C16 N2 H171 H172 
-MOL_1:N2            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C17 C18 H2 
-MOL_1:C18           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 N2 O2/2.0 C19 
-MOL_1:O2            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C18/2.0 
-MOL_1:C19           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C18 C20 H191 H192 
-MOL_1:C20           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C19 C21 H201 H202 
-MOL_1:C21           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C20 C22 H211 H212 
-MOL_1:C22           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C21 C23 H221 H222 
-MOL_1:H221          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C22 
-MOL_1:H222          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C22 
-MOL_1:C23           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 C22 O3/2.0 N3/1.5 
-MOL_1:O3            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C23/2.0 
-MOL_1:H1            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N1 
-MOL_1:H121          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C12 
-MOL_1:H122          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C12 
-MOL_1:H131          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C13 
-MOL_1:H132          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C13 
-MOL_1:H141          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C14 
-MOL_1:H142          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C14 
-MOL_1:H151          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C15 
-MOL_1:H152          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C15 
-MOL_1:H161          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C16 
-MOL_1:H162          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C16 
-MOL_1:H171          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C17 
-MOL_1:H172          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C17 
-MOL_1:H2            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N2 
-MOL_1:H191          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C19 
-MOL_1:H192          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C19 
-MOL_1:H201          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C20 
-MOL_1:H202          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C20 
-MOL_1:H211          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C21 
-MOL_1:H212          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C21 
-MOL_1:N3            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C23/1.5 C24 H3 
-MOL_1:C24           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 N3 C25 H241 H242 
-MOL_1:C25           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C24 C26 H251 H252 
-MOL_1:C26           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C25 C27 H261 H262 
-MOL_1:C27           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C26 C28 H271 H272 
-MOL_1:C28           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C27 C29 H281 H282 
-MOL_1:C29           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 C28 N4 H291 H292 
-MOL_1:N4            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C29 C30 H4 
-MOL_1:C30           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 N4 O4/2.0 C31 
-MOL_1:O4            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C30/2.0 
-MOL_1:C31           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C30 C32 H311 H312 
-MOL_1:C32           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C31 C33 H321 H322 
-MOL_1:C33           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C32 C34 H331 H332 
-MOL_1:C34           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C33 C35 H341 H342 
-MOL_1:C35           C  c'      MOL  0  0   0.4500 0 1 8  1.0000  0.0000 C34 O5 O6/2.0 
-MOL_1:O5            O  o-      MOL  0  1- -0.5000 0 0 8  1.0000  0.0000 C35 
-MOL_1:H3            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N3 
-MOL_1:H241          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C24 
-MOL_1:H242          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C24 
-MOL_1:H251          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C25 
-MOL_1:H252          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C25 
-MOL_1:H261          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C26 
-MOL_1:H262          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C26 
-MOL_1:H271          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C27 
-MOL_1:H272          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C27 
-MOL_1:H281          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C28 
-MOL_1:H282          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C28 
-MOL_1:H291          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C29 
-MOL_1:H292          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C29 
-MOL_1:H4            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N4 
-MOL_1:H311          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C31 
-MOL_1:H312          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C31 
-MOL_1:H321          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C32 
-MOL_1:H322          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C32 
-MOL_1:H331          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C33 
-MOL_1:H332          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C33 
-MOL_1:H341          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C34 
-MOL_1:H342          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C34 
-MOL_1:O6            O  o-      MOL  0  0  -0.5000 0 0 8  1.0000  0.0000 C35/2.0 
-MOL_1:N5            N  n4      MOL  0  1+ -0.5000 0 0 8  1.0000  0.0000 C HN51 HN52 H53 
-MOL_1:HN51          H  hn      MOL  0  0   0.3600 0 0 8  1.0000  0.0000 N5 
-MOL_1:HN52          H  hn      MOL  0  0   0.3600 0 0 8  1.0000  0.0000 N5 
-MOL_1:H53           H  hn      MOL  0  0   0.3600 0 0 8  1.0000  0.0000 N5 
-
-
-#end
-
diff --git a/tools/msi2lmp/test/phen3_cff97.car b/tools/msi2lmp/test/phen3_cff97.car
deleted file mode 100644
index 7e1bce6e03..0000000000
--- a/tools/msi2lmp/test/phen3_cff97.car
+++ /dev/null
@@ -1,29 +0,0 @@
-!BIOSYM archive 3                                                               
-PBC=OFF                                                                         
-input file for discover                                                         
-!DATE Tue Jul 15 15:14:54 1997                                                  
-N        0.109592088   -0.199880913    0.000000478 PHEN 1      n+      N -0.0450
-HN1     -0.124733858   -1.202872038   -0.000001981 PHEN 1      h+      H  0.2800
-HN2     -0.285811990    0.244572327    0.840843439 PHEN 1      h+      H  0.2800
-HN3     -0.285812497    0.244576558   -0.840839982 PHEN 1      h+      H  0.2800
-CA       1.560634732   -0.038402185    0.000000465 PHEN 1      c       C -0.0780
-HA       1.972637177   -0.500293911    0.916701555 PHEN 1      h       H  0.0530
-C        1.942531705    1.422506809    0.000000450 PHEN 1      c-      C  0.2974
-OXT      3.187694550    1.672445178    0.000000438 PHEN 1      o-      O -0.5337
-O        1.070737839    2.346019268    0.000000449 PHEN 1      o-      O -0.5337
-CB       2.174581766   -0.718786478   -1.261021852 PHEN 1      c       C -0.1060
-HB1      1.839982390   -0.182426706   -2.172762394 PHEN 1      h       H  0.0530
-HB2      3.272250891   -0.569177628   -1.261509657 PHEN 1      h       H  0.0530
-CG       1.889680982   -2.218492746   -1.435816169 PHEN 1      cp      C  0.0000
-CD1      0.737977445   -2.629161119   -2.116767168 PHEN 1      cp      C -0.1305
-HD1      0.061427273   -1.894254208   -2.533302307 PHEN 1      h       H  0.1305
-CE1      0.424228579   -3.980331659   -2.214080095 PHEN 1      cp      C -0.1305
-HE1     -0.483345032   -4.285143852   -2.715474367 PHEN 1      h       H  0.1305
-CZ       1.268485427   -4.931880474   -1.646431088 PHEN 1      cp      C -0.1305
-HZ       1.020345688   -5.980008125   -1.718327641 PHEN 1      h       H  0.1305
-CE2      2.423752546   -4.531005859   -0.977356374 PHEN 1      cp      C -0.1305
-HE2      3.074717045   -5.268786907   -0.531340718 PHEN 1      h       H  0.1305
-CD2      2.733307123   -3.177516222   -0.869901538 PHEN 1      cp      C -0.1305
-HD2      3.619415522   -2.873045444   -0.331384182 PHEN 1      h       H  0.1305
-end
-end
diff --git a/tools/msi2lmp/test/phen3_cff97.mdf b/tools/msi2lmp/test/phen3_cff97.mdf
deleted file mode 100644
index 733a904d41..0000000000
--- a/tools/msi2lmp/test/phen3_cff97.mdf
+++ /dev/null
@@ -1,57 +0,0 @@
-!BIOSYM molecular_data 4
-
-!DATE:      Tue Jul 15 15:14:54 1997     INSIGHT generated molecular data file 
-
-#topology                                                                      
-
-@column 1 element                                                              
-@column 2 atom_type cvff                                                       
-@column 3 charge_group cvff                                                    
-@column 4 isotope                                                              
-@column 5 formal_charge                                                        
-@column 6 charge cvff                                                          
-@column 7 switching_atom cvff                                                  
-@column 8 oop_flag cvff                                                        
-@column 9 chirality_flag                                                       
-@column 10 occupancy                                                           
-@column 11 xray_temp_factor                                                    
-@column 12 connections                                                         
-
-@molecule PHE_CVFF                                                            
-
-PHEN_1:N            N  n+      pepN 0  0 -0.04500 1 0 8  1.0000  0.0000 CA HN1 HN2 HN3 
-PHEN_1:HN1          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
-PHEN_1:HN2          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
-PHEN_1:HN3          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
-PHEN_1:CA           C  c       pepN 0  0 -0.07800 0 0 8  1.0000  0.0000 N HA C CB 
-PHEN_1:HA           H  h       pepN 0  0  0.05300 0 0 8  1.0000  0.0000 CA 
-PHEN_1:C            C  c-      pepC 0  0  0.29740 1 1 8  1.0000  0.0000 CA O/1.5 OXT/1.5 
-PHEN_1:OXT          O  o-      pepC 0  0 -0.53370 0 0 8  1.0000  0.0000 C/1.5 
-PHEN_1:O            O  o-      pepC 0  0 -0.53370 0 0 8  1.0000  0.0000 C/1.5 
-PHEN_1:CB           C  c       meB  0  0 -0.10600 1 0 8  1.0000  0.0000 CA HB1 HB2 CG 
-PHEN_1:HB1          H  h       meB  0  0  0.05300 0 0 8  1.0000  0.0000 CB 
-PHEN_1:HB2          H  h       meB  0  0  0.05300 0 0 8  1.0000  0.0000 CB 
-PHEN_1:CG           C  cp      arG  0  0  0.00000 1 1 8  1.0000  0.0000 CB CD1/1.5 CD2/1.5 
-PHEN_1:CD1          C  cp      arD1 0  0 -0.13053 1 1 8  1.0000  0.0000 CG/1.5 HD1 CE1/1.5 
-PHEN_1:HD1          H  h       arD1 0  0  0.13053 0 0 8  1.0000  0.0000 CD1 
-PHEN_1:CE1          C  cp      arE1 0  0 -0.13053 1 1 8  1.0000  0.0000 CD1/1.5 HE1 CZ/1.5 
-PHEN_1:HE1          H  h       arE1 0  0  0.13053 0 0 8  1.0000  0.0000 CE1 
-PHEN_1:CZ           C  cp      arZ  0  0 -0.13053 1 1 8  1.0000  0.0000 CE1/1.5 HZ CE2/1.5 
-PHEN_1:HZ           H  h       arZ  0  0  0.13053 0 0 8  1.0000  0.0000 CZ 
-PHEN_1:CE2          C  cp      arE2 0  0 -0.13053 1 1 8  1.0000  0.0000 CZ/1.5 HE2 CD2/1.5 
-PHEN_1:HE2          H  h       arE2 0  0  0.13053 0 0 8  1.0000  0.0000 CE2 
-PHEN_1:CD2          C  cp      arD2 0  0 -0.13053 1 1 8  1.0000  0.0000 CE2/1.5 HD2 CG/1.5 
-PHEN_1:HD2          H  h       arD2 0  0  0.13053 0 0 8  1.0000  0.0000 CD2 
-
-
-#atomset                                                                      
-
-
-@quartet torsion *:PHEN_1:chi1
-N      CA     CB     CG    
-
-@quartet torsion *:PHEN_1:chi2
-CA     CB     CG     CD1   
-
-#end
-
diff --git a/tools/msi2lmp/test/test.input b/tools/msi2lmp/test/test.input
deleted file mode 100644
index a87c4bed57..0000000000
--- a/tools/msi2lmp/test/test.input
+++ /dev/null
@@ -1,27 +0,0 @@
-units           real
-atom_style      full
-
-pair_style lj/cut/coul/cut 10.0 8.0
-bond_style      harmonic
-angle_style     harmonic
-dihedral_style  harmonic
-improper_style  harmonic
-
-read_data       crambin.lammps05
-
-neighbor        2.0 bin
-neigh_modify    delay 5
-
-timestep        2.0
-
-thermo_style    multi
-thermo          50
-
-fix             1 all nvt 275.0 275.0 100.0
-
-# fix             2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
-# group           peptide type <= 12
-# dump            1 peptide atom 10 dump.peptide
-
-run             10000
-

From 720663347453a66ed3d9342c4799162560db74be Mon Sep 17 00:00:00 2001
From: sjplimp 
Date: Mon, 1 Jul 2013 13:54:30 +0000
Subject: [PATCH 4/4] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@10210
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 tools/msi2lmp/README                          |  152 +
 tools/msi2lmp/TriclinicModification.pdf       |  Bin 0 -> 78328 bytes
 tools/msi2lmp/biosym_frc_files/README         |    5 +
 tools/msi2lmp/biosym_frc_files/cff91.frc      | 4758 ++++++++++++++
 tools/msi2lmp/biosym_frc_files/clayff.frc     |  154 +
 .../biosym_frc_files/compass_published.frc    | 1381 ++++
 tools/msi2lmp/biosym_frc_files/cvff.frc       | 4716 ++++++++++++++
 tools/msi2lmp/biosym_frc_files/cvff_aug.frc   | 5180 +++++++++++++++
 tools/msi2lmp/biosym_frc_files/pcff.frc       | 5581 +++++++++++++++++
 tools/msi2lmp/biosym_frc_files/pcff.rlb       |    2 +
 .../biosym_frc_files/pcff_templates.dat       | 1927 ++++++
 tools/msi2lmp/src/CheckLists.c                |   39 +
 tools/msi2lmp/src/Forcefield.h                |   34 +
 tools/msi2lmp/src/GetParameters.c             | 1314 ++++
 tools/msi2lmp/src/InitializeItems.c           |  122 +
 tools/msi2lmp/src/MakeLists.c                 |  785 +++
 tools/msi2lmp/src/Makefile                    |   46 +
 tools/msi2lmp/src/ReadCarFile.c               |  214 +
 tools/msi2lmp/src/ReadFrcFile.c               |   89 +
 tools/msi2lmp/src/ReadMdfFile.c               |  421 ++
 tools/msi2lmp/src/SearchAndFill.c             |  228 +
 tools/msi2lmp/src/WriteDataFile01.c           |  331 +
 tools/msi2lmp/src/WriteDataFile05.c           |  350 ++
 tools/msi2lmp/src/msi2lmp.c                   |  348 +
 tools/msi2lmp/src/msi2lmp.h                   |  204 +
 tools/msi2lmp/test/correct/data.crambin       | 4727 ++++++++++++++
 tools/msi2lmp/test/correct/data.nylon         |  898 +++
 tools/msi2lmp/test/correct/data.phen3_cff97   |  442 ++
 tools/msi2lmp/test/crambin.car                |  649 ++
 tools/msi2lmp/test/crambin.mdf                |  840 +++
 tools/msi2lmp/test/nylon.car                  |  124 +
 tools/msi2lmp/test/nylon.mdf                  |  142 +
 tools/msi2lmp/test/phen3_cff97.car            |   29 +
 tools/msi2lmp/test/phen3_cff97.mdf            |   57 +
 tools/msi2lmp/test/test.input                 |   27 +
 35 files changed, 36316 insertions(+)
 create mode 100644 tools/msi2lmp/README
 create mode 100644 tools/msi2lmp/TriclinicModification.pdf
 create mode 100644 tools/msi2lmp/biosym_frc_files/README
 create mode 100644 tools/msi2lmp/biosym_frc_files/cff91.frc
 create mode 100644 tools/msi2lmp/biosym_frc_files/clayff.frc
 create mode 100644 tools/msi2lmp/biosym_frc_files/compass_published.frc
 create mode 100644 tools/msi2lmp/biosym_frc_files/cvff.frc
 create mode 100644 tools/msi2lmp/biosym_frc_files/cvff_aug.frc
 create mode 100644 tools/msi2lmp/biosym_frc_files/pcff.frc
 create mode 100644 tools/msi2lmp/biosym_frc_files/pcff.rlb
 create mode 100644 tools/msi2lmp/biosym_frc_files/pcff_templates.dat
 create mode 100644 tools/msi2lmp/src/CheckLists.c
 create mode 100644 tools/msi2lmp/src/Forcefield.h
 create mode 100644 tools/msi2lmp/src/GetParameters.c
 create mode 100644 tools/msi2lmp/src/InitializeItems.c
 create mode 100644 tools/msi2lmp/src/MakeLists.c
 create mode 100644 tools/msi2lmp/src/Makefile
 create mode 100644 tools/msi2lmp/src/ReadCarFile.c
 create mode 100644 tools/msi2lmp/src/ReadFrcFile.c
 create mode 100644 tools/msi2lmp/src/ReadMdfFile.c
 create mode 100644 tools/msi2lmp/src/SearchAndFill.c
 create mode 100644 tools/msi2lmp/src/WriteDataFile01.c
 create mode 100644 tools/msi2lmp/src/WriteDataFile05.c
 create mode 100644 tools/msi2lmp/src/msi2lmp.c
 create mode 100644 tools/msi2lmp/src/msi2lmp.h
 create mode 100644 tools/msi2lmp/test/correct/data.crambin
 create mode 100644 tools/msi2lmp/test/correct/data.nylon
 create mode 100644 tools/msi2lmp/test/correct/data.phen3_cff97
 create mode 100644 tools/msi2lmp/test/crambin.car
 create mode 100644 tools/msi2lmp/test/crambin.mdf
 create mode 100644 tools/msi2lmp/test/nylon.car
 create mode 100644 tools/msi2lmp/test/nylon.mdf
 create mode 100644 tools/msi2lmp/test/phen3_cff97.car
 create mode 100644 tools/msi2lmp/test/phen3_cff97.mdf
 create mode 100644 tools/msi2lmp/test/test.input

diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README
new file mode 100644
index 0000000000..5a13f88e4b
--- /dev/null
+++ b/tools/msi2lmp/README
@@ -0,0 +1,152 @@
+Stephanie Teich-McGoldrick (Sandai) is the current maintainer
+of the msi2lmp tool.  She can be contacted at steichm at sandia.gov
+
+1 Jul 2013
+
+Cleanup and improved port to windows.
+Removed some more static string limits.
+Added print level 3 for additional output.
+Make code stop at missing force field parameters
+and added -i flag to override this.
+Safer argument checking.
+Provide short versions for all flags.
+
+23 Sep 2011
+
+added support for triclinic boxes
+see msi2lmp/TriclinicModification.pdf doc for details
+
+-----------------------------
+
+ msi2lmp V3.6 4/10/2005
+
+ This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
+ program to produce a LAMMPS data file.
+
+ 1. Building msi2lmp3
+
+    Use the Makefile in the src directory. It is
+    currently set up for gcc. One will have to modify
+    it to use a different compiler.
+
+ 2. Testing the program
+
+    There are three pairs (.car and .mdf) files in the
+    test directory: crambin, nylon and phen3_cff97. The
+    atom types in crambin and nylon are cvff (Class I) atom
+    types and those in phen3_cff97 are cff9x (Class II) atom types.
+    Two forcefield files, cvff.frc and cff91.frc, are needed
+    generate lammps data files for these three test files. To
+    run it you would:
+
+   % setenv BIOSYM_LIBRARY ../biosym_frc_files
+   % ../src/msi2lmp.exe nylon -class I -frc cvff > data.nylon
+   % ../src/msi2lmp.exe crambin -class I -frc cvff > data.crambin
+   % ../src/msi2lmp.exe phen3_cff97 -class II -frc cff91 > data.phen3_cff97
+
+   Three files should be generated: data.nylon, data.crambin
+   and data.phen3_cff97. These can be compared against 
+   data.x in the directory correct. If there are differences, 
+   first recompile the program with no optimization and try again.
+   If there are still differences, send email to jec@mayo.edu
+
+   Note: you will see many "Unable to find..." parameters messages
+         in the phen3_cff97 test case. Most of those parameters 
+         exist in cff95.frc, but not in cff91.frc
+
+ 3. To run the program
+
+   The program is started by supplying information at the command prompt
+   according to the usage described below.  
+
+   USAGE: msi2lmp.exe ROOTNAME {-2001} {-print #} {-class #} {-frc FRC_FILE} 
+
+   -- msi2lmp.exe is the name of the executable
+   -- ROOTNAME is the base name of the .car and .mdf files
+   -- -2001
+         Output lammps files for LAMMPS version 2001 (F90 version)
+         Default is to write output for the C++ version of LAMMPS
+
+   -- -print (or -p)
+	 # is the print level  0 - silent except for error messages
+	                       1 - minimal (default)
+                               2 - verbose (usual for developing and
+                                   checking new data files for consistency)
+                               3 - even more verbose (additional debug info)
+
+   -- -ignore (or -i)   ignore errors about missing force field parameters
+                        and treat them as warnings instead.
+
+   -- -class  (or -c)
+        # is the class of forcefield to use (I  or 1 = Class I e.g., CVFF)
+                                             (II or 2 = Class II e.g., CFFx)
+        default is -class I
+
+   -- -frc    (or -f) specifies name of the forcefield file (e.g., cff91)
+ 
+     If the file name includes a directory component (or drive letter on Windows),
+     then the name is used as is. Otherwise, the program looks for the forcefield
+     file in $BIOSYM_LIBRARY (or %BIOSYM_LIBRARY% on Windows).
+     If $BIOSYM_LIBRARY is not set, ../biosym_frc_files is used (for testing).
+     If the file name does not end in .frc, then .frc is appended to the name.
+
+     For example,  -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY
+                              or ../biosym_frc_files)
+
+                   -frc cff/cff91 (assumes cff91.frc is in cff)
+
+                   -frc /usr/local/biosym/forcefields/cff95
+                       (assumes cff95.frc is in /usr/local/biosym/forcefields/)
+
+     By default, the program uses $BIOSYM_LIBRARY/cvff.frc or ../biosym_frc_files/cvff.frc
+
+  -- the LAMMPS data file is written to ROOTNAME.lammps{01/05},
+     protocol and error information is written to the screen.
+
+****************************************************************
+*
+* Msi2lmp3
+*
+* This is the third version of a program that generates a LAMMPS
+* data file based on the information in MSI .car (atom
+* coordinates), .mdf (molecular topology) and .frc (forcefield) 
+* files. The .car and .mdf files are specific to a molecular
+* system while the .frc file is specific to a forcefield version.
+* The only coherency needed between .frc and .car/.mdf files are
+* the atom types. 
+*
+* The first version was written by Steve Lustig at Dupont, but
+* required using Discover to derive internal coordinates and
+* forcefield parameters
+*
+* The second version was written by Michael Peachey while an
+* intern in the Cray Chemistry Applications Group managed
+* by John Carpenter. This version derived internal coordinates
+* from the mdf file and looked up parameters in the frc file
+* thus eliminating the need for Discover.
+*
+* The third version was written by John Carpenter to optimize
+* the performance of the program for large molecular systems
+* (the original  code for deriving atom numbers was quadratic in time)
+* and to make the program fully dynamic. The second version used
+* fixed dimension arrays for the internal coordinates.
+*
+* The current maintainer is only reluctantly doing so because John Mayo no longer
+* needs this code.
+*
+* V3.2 corresponds to adding code to MakeLists.c to gracefully deal with
+* systems that may only be molecules of 1 to 3 atoms. In V3.1, the values
+* for number_of_dihedrals, etc. could be unpredictable in these systems.
+*
+* V3.3 was generated in response to a strange error reading a MDF file generated by
+* Accelys' Materials Studio GUI. Simply rewriting the input part of ReadMdfFile.c 
+* seems to have fixed the problem.
+*
+* V3.4 and V3.5 are minor upgrades to fix bugs associated mostly with .car and .mdf files
+* written by Accelys' Materials Studio GUI.
+*
+* V3.6 outputs to LAMMPS 2005 (C++ version).
+*
+* Contact: Kelly L. Anderson, kelly.anderson@cantab.net
+* 
+* April 2005
diff --git a/tools/msi2lmp/TriclinicModification.pdf b/tools/msi2lmp/TriclinicModification.pdf
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zS5JVNl#C=+C&$vm^`Ab!RaV%wENziCJjzH}tUeER8hdU4mI#BkF>|uD{FgQK)X%2`
z5B7hc-^3nvWm}{($^~WR3eZJ4Tl{12oAkmiB>)CuwSllz>w!Qp90bw_0@<+de=L8~
zF#c`y-)GbSz|Qf{UHm=gUt%`4uGsSSe1EIZh`YJkpqv4Gzo<8-#1lJ9q${@GI(Fe$
zs)(91%EAqa)r#T!Tc$=5D-q+0awdSD4v97RtBrN46jn(F06kqg7Q}k{Ok2_Nfjf4K
zE&%B1im?Xb;%Z6)zfl6{FY3rY3Pc{xmR8tf0EH4@<&pk=0bo!lR;tJf@C$>(_z~Ff
zIeh_~{>Fe{#A%`WGZ;3=PfOXK!LW_fBXAZ2^CQmp1ww$J^K*c}kkdFl(-+DQhhzP9
z2IGSQPlc7vU@(3l|M|W^2=*SIvjZZar>vnfeL)cLDShWG27>_4+W`@PQS4uc*2LWT#?zz4&Fh4dN&e&mvtoX3E@eBrn{pl;L9T*z~XY8;ZI1Q&W
z7#zlT%3eByfx$r79~kyzoZlPP?vzt^t}h7o$C|+q*!eYs!F-_e7#|-PnVGigJNmX=Y5aGPLIKvHADHK!1HrpBjfbwp0R_$q5S9f3xmV{h$|SJ
zA9j9T7(e)r*o8w8fA|lJ{o#8!42*p^pIr+ah6Vq`{zG3l=zJW&u^TxbYgp_LKV#4S
zALks4ohFwve!*h!f7`FCvze`fr8B{464bQy#HK4OQ&Izkas@!J-aAc8@=jJL0Cx3%
zT}uHB076z^ONfP~g}H?#(h7-0AP^t~0*W+)SeYRa=0LEO2*Lks0x This is the class II cff91 forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 1.0   1    atom_types				cff91
+ 1.0   1    equivalence				cff91
+ 1.0   1    quartic_bond			cff91
+ 1.0   1    quartic_angle			cff91
+ 1.0   1    bond-bond				cff91
+ 1.0   1    bond-angle				cff91
+ 1.0   1    torsion_3				cff91
+ 1.0   1    angle-angle-torsion_1		cff91
+ 1.0   1    end_bond-torsion_3			cff91
+ 1.0   1    middle_bond-torsion_3		cff91
+ 1.0   1    angle-torsion_3			cff91
+ 1.0   1    torsion-torsion_1	                cff91
+ 2.0   2    wilson_out_of_plane			cff91   cff91_auto
+ 1.0   1    angle-angle				cff91
+ 1.0   1    bond-bond_1_3		     	cff91
+ 2.0   2    auto_equivalence                    cff91_auto
+ 2.0   2    quadratic_bond                      cff91_auto
+ 2.0   2    quadratic_angle                     cff91_auto
+ 2.0   2    torsion_1                           cff91_auto
+ 2.0   2    nonbond(9-6)			cff91      
+ 2.0   2    bond_increments                     cff91      
+
+
+
+
+#atom_types	cff91
+
+> Atom type definitions for any variant of cff91
+> Masses from CRC 1973/74 pages B-250.
+
+!Ver  Ref  Type    Mass      Element  Connection   Comment
+!---- ---  ----  ----------  -------  -----------------------------------------
+ 1.0   1    c    12.01115    C             4       generic SP3 carbon
+ 1.0   1    c3   12.01115    C             4       sp3 carbon with 3 hHs 1 heavy
+ 1.0   1    c2   12.01115    C             4       sp3 carbon with 2 H's, 2 Heavy's
+ 1.0   1    co   12.01115    C             4       sp3 carbon in acetals
+ 1.0   1    c3m  12.01115    C             4       sp3 carbon in 3-membered ring
+ 1.0   1    c4m  12.01115    C             4       sp3 carbon in 4-membered ring
+ 2.0   1    coh  12.01115    C             4       sp3 carbon in acetals with hydrogen
+ 2.0   2    c3h  12.01115    C             4       sp3 carbon in 3-membered ring with hydrogens
+ 2.0   2    c4h  12.01115    C             4       sp3 carbon in 4-membered ring with hydrogens
+ 1.0   1    c1   12.01115    C             4       sp3 carbon with 1 H 3 heavies
+ 1.0   1    ca   12.01115    C             4       general amino acid alpha carbon (sp3)
+ 1.0   1    cg   12.01115    C             4       sp3 alpha carbon in glycine
+ 1.0   1    c=   12.01115    C             3       non aromatic end doubly bonded carbon
+ 2.0   3    c=1  12.01115    C             3       non aromatic, next to end doubly bonded carbon
+ 2.0   3    c=2  12.01115    C             3       non aromatic doubly bonded carbon
+ 2.0   4    c*   12.01115    C             3       carbon in carbonyl  group,   non_amides
+ 1.0   1    c"   12.01115    C             3       carbon in carbonyl  group,   non_amides
+ 1.0   1    c'   12.01115    C             3       carbon in carbonyl  group of amides
+ 1.0   1    cp   12.01115    C             3       sp2 aromatic carbon
+ 1.0   1    c5   12.01115    C             3       sp2 aromatic carbon in 5-membered ring
+ 1.0   1    c-   12.01115    C             3       C in charged carboxylate
+ 1.0   1    cr   12.01115    C             3       C in neutral arginine
+ 1.0   1    c+   12.01115    C             3       C in guanidinium group
+ 1.0   1    cs   12.01115    C             3       sp2 aromatic carbon in 5 membered ring next to S
+ 1.0   1    ci   12.01115    C             3       sp2 aromatic carbon in charged imidazole ring (His+)
+ 1.0   1    ct   12.01115    C             2       sp carbon   involved in a triple bond
+ 2.0   6    ct2  12.01115    C             2       sp carbon    in CO2
+ 1.0   1    na   14.00670    N             3       sp3 nitrogen in amines
+ 1.0   1    n3m  14.00670    N             3       sp3 nitrogen in 3- membered ring
+ 1.0   1    n4m  14.00670    N             3       sp3 nitrogen in 4- membered ring
+ 2.0   2    n3n  14.00670    N             3       sp2 nitrogen in 3- membered ring
+ 2.0   2    n4n  14.00670    N             3       sp2 nitrogen in 4- membered ring
+ 1.0   1    nb   14.00670    N             3       sp2 nitrogen in aromatic amines
+ 1.0   1    nn   14.00670    N             3       sp2 nitrogen in aromatic amines
+ 1.0   1    n    14.00670    N             3       generic sp2 nitrogen (in amids))
+ 1.0   1    np   14.00670    N             2       sp2 nitrogen in 5- or 6- membered ring
+ 2.0   2    npc  14.00670    N             3       sp2 nitrogen in 5- or 6- membered ring  bonded to a heavy atom
+ 1.0   1    nh   14.00670    N             3       sp2 nitrogen in 5-or 6-  membered ring  with  hydrogen attached
+ 2.0   2    nho  14.00670    N             3       sp2 nitrogen in 6-  membered ring next to a carbonyl group and with a hydrogen
+ 2.0   2    nh+  14.00670    N             3       protonated  nitrogen in 6- membered ring  with  hydrogen attached
+ 1.0   1    n+   14.00670    N             4       sp3 nitrogen in protonated amines
+ 1.0   1    n4   14.00670    N             4       sp3 nitrogen in protonated amines
+ 1.0   1    nr   14.00670    N             3       sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
+ 1.0   1    n=   14.00670    N             2       non aromatic end doubly bonded nitrogen
+ 2.0   3    n=1  14.00670    N             2       non aromatic, next to end doubly bonded carbon
+ 2.0   3    n=2  14.00670    N             2       non aromatic doubly bonded nitrogen            
+ 1.0   1    ni   14.00670    N             3       nitrogen in charged imidazole ring
+ 1.0   1    n1   14.00670    N             3       sp2 nitrogen in charged arginine
+ 1.0   1    n2   14.00670    N             3       sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 
+ 1.0   1    nt   14.00670    N             1       sp nitrogen involved in a triple bond
+ 1.0   1    nz   14.00670    N             1       sp nitrogen in N2
+ 1.0   1    o    15.99940    O             2       generic SP3 oxygen
+ 1.0   1    oh   15.99940    O             2       oxygen bonded to hydrogen
+ 1.0   1    oc   15.99940    O             2       sp3 oxygen  in ether or acetals
+ 1.0   1    oe   15.99940    O             2       sp3 oxygen  in ester
+ 1.0   1    o3e  15.99940    O             2       sp3 oxygen  in three membered ring
+ 1.0   1    o4e  15.99940    O             2       sp3 oxygen  in  four  membered ring
+ 1.0   1    o'   15.99940    O             1       oxygen in carbonyl group
+ 1.0   1    op   15.99940    O             2       sp2 aromatic in 5 membered ring 
+ 1.0   1    o*   15.99940    O             2       oxygen in water
+ 1.0   1    o-   15.99940    O             1       partial double oxygen bonded to something then bonded to another 
+!                                                  partial double oxygen
+ 1.0   1    h    1.007970    H             1       generic hydrogen bound to C, Si,or H    
+ 1.0   1    h*   1.007970    H             1       hydrogen bonded to nitrogen, Oxygen
+ 1.0   1    h+   1.007970    H             1       charged hydrogen in cations
+ 1.0   1    hs   1.007970    H             1       hydrogen bonded to sulfur  
+ 1.0   1    hc   1.007970    H             1       hydrogen bonded to carbon  
+ 1.0   1    hp   1.007970    H             1       hydrogen bonded to phosphorus 
+ 1.0   1    ho   1.007970    H             1       hydrogen bonded to oxygen
+ 1.0   1    hn   1.007970    H             1       hydrogen bonded to nitrogen 
+ 1.0   1    hi   1.007970    H             1       Hydrogen in charged imidazole ring
+ 1.0   1    hw   1.007970    H             1       hydrogen in water
+ 1.0   1    dw   2.014000    D             1       deuterium in heivy water    
+ 1.0   1    s    32.06400    S             2       sp3 sulfur
+ 1.0   1    sc   32.06400    S             2       sp3 sulfur in methionines (C-S-C) group
+ 2.0   2    s3e  32.06400    S             2       sulfur  in three membered ring
+ 2.0   2    s4e  32.06400    S             2       sulfur  in four membered ring
+ 1.0   1    s1   32.06400    S             2       sp3 sulfur involved in (S-S) group of disulfides
+ 1.0   1    sh   32.06400    S             2       sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) 
+ 1.0   1    sp   32.06400    S             2       sulfur in an aromatic ring (e.g. thiophene)
+ 1.0   1    s'   32.06400    S             1       S in thioketone group
+ 1.0   1    s-   32.06400    S             1       partial double sulfur bonded to something then bonded to  another
+!                                                  partial double  oxygen or sulfur      
+ 1.0   1    p    30.97380    P             4       general phosphorous atom
+ 1.0   1    si   28.08600    Si            4       silicon atom
+ 1.0   1    ca+  40.08000    Ca            1       calcium ion  
+ 1.0   1    f    18.99840    F             1       fluorine  atom  
+ 1.0   1    cl   35.45300    Cl            1       chlorine atom
+ 1.0   1    Cl   35.45300    Cl            1       chlorine ion
+ 1.0   1    br   79.90900    Br            1       bromine atom
+ 1.0   1    Br   79.90900    Br            1       bromine ion
+ 1.0   1    i    126.9044    I             1       iodine atom
+ 1.0   1    Na   22.98980    Na            1       sodium ion
+ 1.0   1    lp   1.000000    L             1       lone pair
+ 1.0   1    ar   39.94800    Ar            0       Argon atom        
+
+
+#equivalence	cff91
+
+
+!		         	  Equivalences
+!                 -----------------------------------------
+!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
+!---- ---   ----  ----     ----    -----    -------    ----
+ 1.0   1    h     h        h        h        h         h   
+ 1.0   1    hs    h        h        h        h         h  
+ 1.0   1    hc    h        h        h        h         h   
+ 1.0   1    hp    h        h        h        h         h   
+ 1.0   1    h*    h*       h*       h*       h*        h*  
+ 1.0   1    hn    h*       h*       h*       h*        h*  
+ 1.0   1    hi    h*       hi       h*       h*        h*  
+ 1.0   1    ho    h*       h*       h*       h*        h*  
+ 1.0   1    hw    h*       h*       h*       h*        h*  
+ 1.0   1    h+    h+       h+       h+       h+        h+
+ 1.0   1    dw    h*       h*       h*       h*        h*
+ 1.0   1    c     c        c        c        c         c    
+ 1.0   1    c3    c        c        c        c         c   
+ 1.0   1    c2    c        c        c        c         c   
+ 1.0   1    co    c        c        c        c         c    
+ 1.0   1    c3m   c        c        c        c         c   
+ 1.0   1    c4m   c        c        c        c         c   
+ 2.0   2    coh   c        c        c        c         c    
+ 2.0   2    c3h   c        c        c        c         c   
+ 2.0   2    c4h   c        c        c        c         c   
+ 1.0   1    c1    c        c        c        c         c   
+ 1.0   1    ca    c        c        c        c         c   
+ 1.0   1    cg    c        c        c        c         c   
+ 1.0   1    c=    c=       c=       c=       c=        c=  
+ 2.0   3    c=1   c=       c=1      c=       c=1       c=  
+ 2.0   3    c=2   c=       c=2      c=       c=2       c=  
+ 2.0   4    c*    c*       c*       c*       c*        c*  
+ 2.0   4    c"    c*       c*       c*       c*        c*  
+ 1.0   1    c'    c'       c'       c'       c'        c'  
+ 1.0   1    cp    cp       cp       cp       cp        cp  
+ 1.0   1    c5    cp       cp       cp       cp        cp  
+ 1.0   1    cs    cp       cp       cp       cp        cp  
+ 1.0   1    ci    cp       cp       cp       cp        cp  
+ 1.0   1    cr    cr       cr       cr       cr        cr  
+ 1.0   1    c+    c+       c+       c+       c+        c+  
+ 1.0   1    c-    c-       c-       c-       c-        c-
+ 2.0   7    ct    c=       ct       ct       ct        ct
+ 2.0   6    ct2   c=       ct2      ct2      ct2       ct2
+ 1.0   1    n     n        n        n        n         n   
+ 2.0   2    n3n   n        n        n        n         n   
+ 2.0   2    n4n   n        n        n        n         n   
+ 1.0   1    na    na       na       na       na        na
+ 1.0   1    n3m   na       na       na       na        na
+ 1.0   1    n4m   na       na       na       na        na
+ 1.0   1    nn    nn       nn       nn       nn        nn
+ 1.0   1    nb    nn       nn       nn       nn        nn
+ 1.0   1    n+    n+       n+       n+       n+        n+  
+ 1.0   1    n4    n+       n+       n+       n+        n+  
+ 1.0   1    np    np       np       np       np        np  
+ 2.0   2    npc   nh       nh       nh       nh        nh  
+ 1.0   1    nh    nh       nh       nh       nh        nh  
+ 2.0   2    nho   nh       nh       nh       nh        nh  
+ 2.0   2    nh+   nh       nh+      nh       nh        nh  
+ 1.0   1    nr    nr       nr       nr       nr        nr  
+ 1.0   1    n2    nr       nr       nr       nr        nr  
+ 1.0   1    n=    n=       n=       n=       n=        n=  
+ 1.0   1    n=1   n=       n=1      n=       n=1       n=  
+ 1.0   1    n=2   n=       n=2      n=       n=2       n=  
+ 1.0   1    n1    nr       nr       nr       nr        nr   
+ 1.0   1    ni    nh       nh       nh       nh        nh
+ 2.0   5    nt    n=       nt       nt       nt        nt
+ 1.0  10    nz    n=       nz       nz       nz        nz
+ 1.0   1    o'    o'       o'       o'       o'        o'  
+ 1.0   1    op    op       op       op       op        op  
+ 1.0   1    o     o        o        o        o         o
+ 1.0   1    oc    o        o        o        o         o 
+ 1.0   1    oe    o        o        o        o         o 
+ 1.0   1    o3e   o        o        o        o         o
+ 1.0   1    o4e   o        o        o        o         o
+ 1.0   1    o-    o-       o-       o-       o-        o-  
+ 1.0   1    o*    o*       o*       o*       o*        o*  
+ 1.0   1    oh    o        o        o        o         o   
+ 1.0   1    s     s        s        s        s         s   
+ 1.0   1    sc    s        s        s        s         s   
+ 2.0   2    s3e   s        s        s        s         s   
+ 2.0   2    s4e   s        s        s        s         s   
+ 1.0   1    s1    s        s        s        s         s   
+ 1.0   1    sh    s        s        s        s         s  
+ 1.0   1    sp    sp       sp       sp       sp        sp  
+ 1.0  11    s'    sp       s'       s'       s'        s'  
+ 1.0  11    s-    sp       s-       s-       s-        s-  
+ 1.0   1    p     p        p        p        p         p    
+ 1.0   1    pz    p        p        p        p         p
+ 1.0   1    f     f        f        f        f         f
+ 1.0   1    i     i        i        i        i         i  
+ 1.0   1    cl    cl       cl       cl       cl        cl 
+ 1.0   1    br    br       br       br       br        br   
+ 1.0   1    si    si       si       si       si        si 
+ 1.0   1    sz    sz       sz       sz       sz        sz 
+ 1.0   1    nu    nu       nu       nu       nu        nu
+ 1.0   1    Cl    Cl       Cl       Cl       Cl        Cl 
+ 1.0   1    Br    Br       Br       Br       Br        Br
+ 1.0   1    Na    Na       Na       Na       Na        Na 
+ 1.0   1    ar    ar       ar       ar       ar        ar 
+ 2.0   9    ca+   ca+      ca+      ca+      ca+       ca+
+
+
+
+
+#auto_equivalence	cff91_auto
+
+!		         	  Equivalences
+!                 -----------------------------------------                       
+!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
+!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
+!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
+ 2.0   2    h     h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    d     h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    hc    h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    hn    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    ho    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    hp    h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    hs    h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    h*    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    hw    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    hi    h*    hi    h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    h+    h+    h+    h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    dw    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0   2    c     c     c     c_       c_       c_        c_        c_           c_       c_ 
+ 2.0   2    cg    c     c     c_       c_       c_        c_        c_           c_       c_   
+ 2.0   2    ca    c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0   2    c3    c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0   2    cn    c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0   2    c2    c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0   2    c1    c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0   2    co    c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0   2    c3m   c     c     c3m_     c3m_     c3m_      c_        c_           c_       c_
+ 2.0   2    c4m   c     c     c4m_     c4m_     c4m_      c_        c_           c_       c_
+ 2.0   2    coh   c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0   2    c3h   c     c     c3m_     c3m_     c3m_      c_        c_           c_       c_
+ 2.0   2    c4h   c     c     c4m_     c4m_     c4m_      c_        c_           c_       c_
+ 2.0   2    cp    cp    cp    cp_      c_       cp_       c_        cp_          c_       cp_ 
+ 2.0   2    c5    cp    cp    cp_      c_       cp_       c_        cp_          c_       cp_
+ 2.0   2    cs    cp    cp    cp_      c_       cp_       c_        cp_          c_       cp_
+ 2.0   2    ci    cp    ci    cp_      c_       cp_       c_        cp_          c_       cp_
+ 2.0   4    c*    c*    c*    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0   4    c"    c*    c*    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0   2    c'    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0   2    cr    cr    cr    cr_      c_       c'_       c_        c=_3         c_       c'_
+ 2.0   2    c-    c-    c-    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0   2    c+    c+    c+    cr_      c_       c'_       c_        c+_          c_       c'_
+ 2.0   2    c=    c=    c=    c=_3     c_       c=_       c_        c=_3         c_       c=_
+ 2.0   2    c=1   c=    c=    c=_1     c_       c=_       c_        c=_1         c_       c=_
+ 2.0   2    c=2   c=    c=    c=_2     c_       c=_       c_        c=_2         c_       c=_
+ 2.0   7    ct    c=    ct    ct_      c_       ct_       c_        ct_          c_       ct_
+ 2.0   6    ct2   c=    ct    ct2_     c_       ct2_      c_        ct_          c_       ct_
+ 2.0   2    na    na    na    na_      n_       na_       n_        na_          n_       na_
+ 2.0   2    n3m   na    na    n3m_     n3m_     n3m_      n_        na_          n_       na_
+ 2.0   2    n4m   na    na    n4m_     n4m_     n4m_      n_        na_          n_       na_
+ 2.0   2    np    np    np    np_      n_       np_       n_        np_          n_       np_
+ 2.0   2    npc   nh    nh    np_      n_       np_       n_        np_          n_       np_
+ 2.0   2    nh    nh    nh    np_      n_       np_       n_        np_          n_       np_
+ 2.0   2    nho   nh    nh    np_      n_       np_       n_        np_          n_       np_
+ 2.0   2    nh+   nh    nh+   np_      n_       np_       n_        np_          n_       np_
+ 2.0   2    ni    nh    nh    np_      n_       np_       n_        np_          n_       np_
+ 2.0   2    nn    nn    nn    na_      n_       n_        n_        n_           n_       n_
+ 2.0   2    nb    nn    nn    np_      n_       n_        n_        n_           n_       n_
+ 2.0   2    n+    n+    n+    n+_      n_       na_       n_        na_          n_       na_
+ 2.0   2    n4    n+    n+    n+_      n_       na_       n_        na_          n_       na_
+ 2.0   2    n     n     n     n_       n_       n_        n_        n_           n_       n_
+ 2.0   2    n3n   n     n     n3m_     n3m_     n3m_      n_        n3n_         n_       n_
+ 2.0   2    n4n   n     n     n4m_     n4m_     n4m_      n_        n_           n_       n_
+ 2.0   2    nr    nr    nr    n_       n_       n_        n_        n_           n_       nr_
+ 2.0   2    n2    nr    nr    n_       n_       n_        n_        n_           n_       nr_
+ 2.0   2    n1    nr    nr    n_       n_       n_        n_        n_           n_       nr_
+ 2.0   2    n=    n=    n=    n=_3     n_       n_        n_        n=_3         n_       n=_
+ 2.0   2    n=1   n=    n=    n=_1     n_       n_        n_        n=_1         n_       n=_
+ 2.0   2    n=2   n=    n=    n=_2     n_       n_        n_        n=_2         n_       n=_
+ 2.0   2    nt    nt    nt    nt_      n_       nt_       n_        nt_          n_       nt_
+ 2.0   2    nz    nz    nz    nz_      n_       nz_       n_        nz_          n_       nz_
+ 2.0   2    o     o     o     o_       o_       o_        o_        o_           o_       o_
+ 2.0   2    o*    o*    o*    o_       o_       o*_       o_        o_           o_       o_
+ 2.0   2    oh    o     o     o_       o_       o_        o_        o_           o_       o_
+ 2.0   2    oc    o     o     o_       o_       o_        o_        o_           o_       o_
+ 2.0   2    oe    o     o     o_       o_       o_        o_        o_           o_       o_
+ 2.0   2    o3e   o     o     o3e_     o3e_     o3e_      o_        o_           o_       o_
+ 2.0   2    o4e   o     o     o4e_     o4e_     o4e_      o_        o_           o_       o_
+ 2.0   2    op    op    op    op_      o_       op_       o_        o_           o_       op_
+ 2.0   2    o'    o'    o'    o'_      o'_      o_        o_        o_           o_       o_ 
+ 2.0   2    o-    o-    o-    o-_      o'_      o_        o_        o_           o_       o_ 
+ 2.0   2    s     s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0   2    s'    s     s'    s'_      s'_      s_        s_        s_           s_       s_ 
+ 2.0   2    s-    s     s-    s-_      s'_      s_        s_        s_           s_       s_ 
+ 2.0   2    sc    s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0   2    s3e   s     s     s3e_     s3e_     s3e_      s_        s_           s_       s_
+ 2.0   2    s4e   s     s     s4e_     s4e_     s4e_      s_        s_           s_       s_
+ 2.0   2    s1    s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0   2    sh    s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0   2    sp    sp    sp    sp_      s_       sp_       s_        sp_          s_       sp_
+ 2.0   2    p     p     p     p_       p_       p_        p_        p_           p_       p_
+ 2.0   2    pz    p     p     p_       p_       p_        p_        p_           p_       p_
+ 2.0   2    f     f     f     f_       f_       f_        f_        f_           f_       f_
+ 2.0   2    i     i     i     i_       f_       i_        i_        i_           i_       i_
+ 2.0   2    cl    cl    cl    cl_      f_       cl_       cl_       cl_          cl_      cl_
+ 2.0   2    br    br    br    br_      f_       br_       br_       br_          br_      br_
+ 2.0   2    si    si    si    si_      si_      si_       si_       si_          si_      si_
+ 2.0   2    sz    sz    sz    sz_      sz_      sz_       sz_       sz_          sz_      sz_
+ 2.0   2    nu    nu    nu    nu_      nu_      nu_       nu_       nu_          nu_      nu_ 
+ 2.0   2    Cl    Cl    Cl    Cl_      Cl_      Cl_       Cl_       Cl_          Cl_      Cl_
+ 2.0   2    Br    Br    Br    Br_      Br_      Br_       Br_       Br_          Br_      Br_
+ 2.0   2    Na    Na    Na    Na_      Na_      Na_       Na_       Na_          Na_      Na_
+ 2.0   2    ar    ar    ar    ar_      ar_      ar_       ar_       ar_          ar_      ar_
+ 2.0   9    ca+   ca+   ca+   ca+_     ca+_     ca+_      ca+_      ca+_         ca+_     ca+_
+
+
+
+
+
+#quartic_bond	cff91
+
+> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4
+
+!Ver  Ref     I     J          R0         K2          K3          K4
+!---- ---    ----  ----     -------    --------   ---------    --------
+ 1.0   1     c     h         1.1010    341.0000   -691.8900    844.6000
+ 1.0   1     c     c         1.5330    299.6700   -501.7700    679.8100
+ 1.0   1     c=    c=        1.3521    545.2663  -1005.6330   1225.7415
+ 2.0   3     c=    c=1       1.3521    545.2663  -1005.6330   1225.7415
+ 2.0   3     c=    c=2       1.3521    545.2663  -1005.6330   1225.7415
+ 1.0   1     c     c=        1.5060    312.3517   -582.1861    339.8971
+ 2.0   3     c     c=1       1.5060    312.3517   -582.1861    339.8971
+ 2.0   3     c     c=2       1.5060    312.3517   -582.1861    339.8971
+ 1.0   1     c=    h         1.0883    365.7679   -725.5404    781.6621
+ 2.0   3     c=1   h         1.0883    365.7679   -725.5404    781.6621
+ 2.0   3     c=2   h         1.0883    365.7679   -725.5404    781.6621
+ 1.0   1     c     o         1.4200    400.3954   -835.1951   1313.0142
+ 1.0   1     h*    o         0.9650    532.5062  -1282.9050   2004.7658
+ 1.0   1     c     na        1.4570    365.8052   -699.6368    998.4842
+ 1.0   1     h*    na        1.0060    466.7400  -1073.6018   1251.1056
+ 1.0   1     c     s         1.8230    225.2768   -327.7057    488.9722
+ 1.0   1     h     s         1.3261    275.1123   -531.3181    562.9630
+ 1.0   1     s     s         2.0559    197.6560   -196.1366    644.4103
+ 1.0   4     c     c*        1.5140    312.3719   -465.8290    473.8300
+ 1.0   4     c*    h         1.1220    304.8631   -623.3705    700.2828
+ 1.0   4     c*    o'        1.2160    823.7948  -1878.7940   2303.5311
+ 1.0   4     c*    o         1.3649    368.7309   -832.4784   1274.0231
+ 1.0   1     c'    o'        1.2195    820.7018  -1875.1000   2303.7600
+ 1.0   1     c'    n         1.4160    359.1591   -558.4730   1146.3810
+ 1.0   1     c     c'        1.5202    253.7067   -423.0370    396.9000
+ 1.0   1     c     n         1.4520    327.1657   -547.8990    526.5000
+ 1.0   1     h*    n         1.0100    462.7500  -1053.6300   1545.7570
+ 1.0   1     c'    h         1.1110    325.5717   -632.1990    726.0003
+ 1.0   1     cp    cp        1.4314    356.0904   -627.6179   1327.6345
+ 1.0   1     cp    h         1.0862    377.7644   -803.4526    894.3173
+ 1.0   1     cp    np        1.3485    508.8587   -977.6914   1772.5134
+ 1.0   1     np    np        1.3121    513.0111   -873.6366   1634.3437
+ 1.0   1     h*    nh        1.0053    463.9230  -1050.8070   1284.7262
+ 1.1   1     hi    nh        1.0053    463.9230  -1050.8070   1284.7262
+ 1.0   1     cp    nh        1.3749    477.5202   -848.5592   1022.3909
+ 1.0   1     nh    np        1.3204    646.7598  -1639.8800   6799.7099
+ 1.0   1     cp    op        1.3597    547.5169   -834.0665    544.3090
+ 1.0   1     cp    sp        1.7053    364.2568   -457.7758    291.1498
+ 1.0   1     cp    o         1.3768    428.8798   -738.2351   1114.9655
+ 1.0   1     c     cp        1.5010    321.9021   -521.8208    572.1628
+ 1.0   1     cp    nn        1.3912    447.0438   -784.5346    886.1671
+ 1.0   1     h*    nn        1.0012    465.8608  -1066.2360   1496.5647
+ 1.0   1     h+    n+        1.0119    448.6300   -963.1917   1248.4000
+ 1.0   1     c     n+        1.5185    293.1700   -603.7882    629.6900
+ 1.0   1     c     c-        1.5483    253.0800   -449.0300    457.3200
+ 1.0   1     c-    o-        1.2339    711.3500  -1543.9000   1858.6000
+ 1.0   1     c-    h         1.1331    241.0600   -574.7800    853.7500
+ 1.0   1     c+    nr        1.3834    380.4600   -814.4300   1153.3000
+ 1.0   1     h*    nr        1.0023    462.3900  -1044.6000   1468.7000
+ 1.0   1     c     nr        1.4695    340.2400   -589.4800    854.5300
+ 1.1   1     nr    cr        1.3200    388.0000      0.0000      0.0000
+ 1.1   1     n=    cr        1.2600    560.0000      0.0000      0.0000
+ 2.0   3     n=1   cr        1.2600    560.0000      0.0000      0.0000
+ 2.0   3     n=2   cr        1.2600    560.0000      0.0000      0.0000
+ 1.1   1     n=    c         1.4750    336.0000      0.0000      0.0000
+ 2.0   3     n=1   c         1.4750    336.0000      0.0000      0.0000
+ 2.0   3     n=2   c         1.4750    336.0000      0.0000      0.0000
+ 1.1   3     h*    o*        0.9700    563.2800  -1428.2200   1902.1200
+
+
+
+#quartic_angle	cff91
+
+> Delta = Theta - Theta0
+> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4
+
+!Ver  Ref     I     J     K       Theta0         K2         K3          K4  
+!---- ---    ----  ----  ----    --------     -------    --------    --------
+ 1.0   1     h     c     h       107.6600     39.6410    -12.9210     -2.4318
+ 1.0   1     c     c     h       110.7700     41.4530    -10.6040      5.1290
+ 1.0   1     c     c     c       112.6700     39.5160     -7.4430     -9.5583
+ 1.0   1     c     c=    c=      126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=    c=1     126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=    c=2     126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=1   c=      126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=1   c=1     126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=1   c=2     126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=2   c=      126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=2   c=1     126.2600     43.8250    -27.7266      1.0056
+ 2.0   3     c     c=2   c=2     126.2600     43.8250    -27.7266      1.0056
+ 1.0   1     c=    c=    h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=1   c=    h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=2   c=    h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=    c=1   h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=1   c=1   h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=2   c=1   h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=    c=2   h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=1   c=2   h       124.8800     35.2766    -17.7740     -1.6215
+ 2.0   3     c=2   c=2   h       124.8800     35.2766    -17.7740     -1.6215
+ 1.0   1     c     c=    h       117.2700     30.0944     -8.0826     -8.6781
+ 2.0   3     c     c=1   h       117.2700     30.0944     -8.0826     -8.6781
+ 2.0   3     c     c=2   h       117.2700     30.0944     -8.0826     -8.6781
+ 1.0   1     c     c     c=      111.7600     45.7026    -10.6396     -9.9121
+ 2.0   3     c     c     c=1     111.7600     45.7026    -10.6396     -9.9121
+ 2.0   3     c     c     c=2     111.7600     45.7026    -10.6396     -9.9121
+ 1.0   1     c=    c     h       110.0600     41.2784    -14.2963      5.2229
+ 2.0   3     c=1   c     h       110.0600     41.2784    -14.2963      5.2229
+ 2.0   3     c=2   c     h       110.0600     41.2784    -14.2963      5.2229
+ 1.0   1     h     c=    h       115.4900     29.6363    -12.4853     -6.2218
+ 2.0   3     h     c=1   h       115.4900     29.6363    -12.4853     -6.2218
+ 2.0   3     h     c=2   h       115.4900     29.6363    -12.4853     -6.2218
+ 1.0   1     c     c=    c       121.0100     29.2704    -10.1175     -6.7906
+ 2.0   3     c     c=1   c       121.0100     29.2704    -10.1175     -6.7906
+ 2.0   3     c     c=2   c       121.0100     29.2704    -10.1175     -6.7906
+ 1.0   1     c=    c     c=      113.0100     44.2251    -10.2683     -9.5886
+ 2.0   3     c=1   c     c=      113.0100     44.2251    -10.2683     -9.5886
+ 2.0   3     c=2   c     c=      113.0100     44.2251    -10.2683     -9.5886
+ 2.0   3     c=1   c     c=1     113.0100     44.2251    -10.2683     -9.5886
+ 2.0   3     c=2   c     c=2     113.0100     44.2251    -10.2683     -9.5886
+ 2.0   3     c=1   c     c=2     113.0100     44.2251    -10.2683     -9.5886
+ 1.0   1     c     o     c       104.5000     35.7454    -10.0067     -6.2729
+ 1.0   1     h     c     o       108.7280     58.5446    -10.8088    -12.4006
+ 1.0   1     c     c     o       111.2700     54.5381     -8.3642    -13.0838
+ 1.0   1     c     o     h*      105.8000     52.7061    -12.1090     -9.8681
+ 1.0   1     c     na    c       112.4436     47.2337    -10.6612    -10.2062
+ 1.0   1     c     na    h*      110.9538     50.8652     -4.4522    -10.0298
+ 1.0   1     h*    na    h*      107.0671     45.2520     -7.5558     -9.5120
+ 1.0   1     c     c     na      111.9100     60.7147    -13.3366    -13.0785
+ 1.0   1     h     c     na      110.6204     51.3137     -6.7198     -2.6003
+ 1.0   1     c     s     h        96.8479     56.7336     14.2713      0.0000
+ 1.0   1     c     c     s       112.5642     47.0276    -10.6790    -10.1687
+ 1.0   1     h     c     s       107.8522     51.4949    -13.5270      7.0260
+ 1.0   1     c     s     c        97.5000     57.6938     -5.0559    -11.8206
+ 1.0   1     c     s     s       100.3000     57.2900     -6.5301    -11.8204
+ 1.0   1     s     c     s       111.5000     27.9677      0.0000      0.0000
+ 1.0   1     h     s     s        97.2876     54.4281      0.0000      0.0000
+ 1.0   1     h     s     h        94.3711     54.9676      0.0000      0.0000
+ 1.0   4     c     c     c*      108.4000     43.9594     -8.3924     -9.3379
+ 1.0   4     c*    c     h       107.8594     38.0833    -17.5074      0.0000
+ 1.0   4     c     c*    h       106.2000     27.4878     -1.9350     14.5545
+ 1.0   4     c     c*    o'      119.3000     65.1016    -17.9766      0.0000
+ 1.0   4     h     c*    o'      116.5000     59.6420    -21.9179      0.0000
+ 1.0   4     c     c*    c       110.5884     34.6214     -7.0939     -7.4032
+ 1.0   4     h     c*    h       108.6000     40.0764     -6.8139     -8.4349
+ 1.0   4     o     c*    o'      118.9855     98.6813    -22.2485     10.3673
+ 1.0   4     c     c*    o       100.3182     38.8631     -3.8323     -7.9802
+ 1.0   4     c*    o     h*      111.2537     53.5303    -11.8454    -11.5405
+ 1.0   4     c*    c     o       106.1764     74.4143    -12.6018    -48.7850
+ 1.0   4     c     o     c*      102.9695     38.9739     -6.2595     -8.1710
+ 1.0   4     h     c*    o        94.5209     32.3751     -0.6174     -6.5639
+ 1.0   1     n     c'    o'      125.5420     92.5720    -34.4800    -11.1871
+ 1.0   1     c     c'    o'      123.1451     55.5431    -17.2123      0.1348
+ 1.0   1     c     c'    n       116.9257     39.4193    -10.9945     -8.7733
+ 1.0   1     c     n     c'      111.0372     31.8958     -6.6942     -6.8370
+ 1.0   1     c'    n     h*      117.9607     37.4964     -8.1837      0.0000
+ 1.0   1     c     n     h*      113.8683     45.9271    -20.0824      0.0000
+ 1.0   1     c'    c     n       100.5663     52.0966     -5.2642    -10.7045
+ 1.0   1     c     c     n       114.3018     42.6589    -10.5464     -9.3243
+ 1.0   1     h     c     n       108.9372     57.4010      2.9374      0.0000
+ 1.0   1     c     c     c'      108.5295     51.9747     -9.4851    -10.9985
+ 1.0   1     c'    c     h       107.7336     40.6099    -28.8121      0.0000
+ 1.0   1     h     c'    o'      117.8326     45.9187    -22.5264      0.0000
+ 1.0   1     h     c'    n       110.3935     52.1647    -18.4845      0.0000
+ 1.0   1     h*    n     h*      116.9402     37.5749     -8.6676      0.0000
+ 1.0   1     c     n     c       111.5635     39.6084     -8.5459     -8.5152
+ 1.0   1     n     c'    n       122.5292    104.0857    -36.7315    -24.2616
+ 1.0   1     c'    n     c'      121.9556     76.3105    -26.3166    -17.6944
+ 1.0   1     cp    cp    cp      118.9000     61.0226    -34.9931      0.0000
+ 1.0   1     cp    cp    h       117.9400     35.1558    -12.4682      0.0000
+ 1.0   1     cp    np    cp      111.6800     84.5159    -48.5528      0.0000
+ 1.0   1     cp    cp    np      116.5100     76.6970    -35.3868      0.0000
+ 1.0   1     h     cp    np      110.5500     40.8275    -13.0318      0.0000
+ 1.0   1     np    cp    np      115.3800     85.4923     -6.5225      0.0000
+ 1.0   1     cp    np    np      106.0400    109.1158    -42.9319      0.0000
+ 1.0   1     cp    nh    h*      109.3800     47.0120    -17.3556      0.0000
+ 1.0   1     cp    nh    cp      106.0100    109.7746     -9.0636      0.0000
+ 1.0   1     cp    cp    nh      112.5900     78.6418    -16.3888      0.0000
+ 1.0   1     h     cp    nh      109.8000     43.8408     -9.5153      0.0000
+ 1.0   1     nh    cp    np      108.9100     98.8519     -5.7502      0.0000
+ 1.0   1     cp    nh    np      109.3900    119.1811      0.0000      0.0000
+ 1.0   1     h*    nh    np       99.4530     41.6499     -5.7422      0.0000
+ 1.0   1     cp    np    nh      108.2200    119.0383    -24.2061      0.0000
+ 1.0   1     cp    op    cp      103.4300    112.4497    -25.7326      0.0000
+ 1.0   1     cp    cp    op      104.1700    101.3206    -17.3072      0.0000
+ 1.0   1     h     cp    op      106.1700     48.0995     -9.0144      0.0000
+ 1.0   1     np    cp    op      104.0100    104.4800      0.0000      0.0000
+ 1.0   1     cp    sp    cp       88.2540    130.6992    -18.4789      0.0000
+ 1.0   1     cp    cp    sp      105.5300     96.2006    -44.9267      0.0000
+ 1.0   1     h     cp    sp      115.9800     36.7902    -13.1342      0.0000
+ 1.0   1     np    cp    sp      114.2300     92.3110    -35.5956      0.0000
+ 1.0   1     nh    cp    nh      105.0080    107.0693    -27.7154      0.0000
+ 1.0   1     cp    cp    o       123.4200     73.6781    -21.6787      0.0000
+ 1.0   1     cp    o     h*      108.1900     53.1250     -8.5016      0.0000
+ 1.0   1     c     cp    cp      120.0500     44.7148    -22.7352      0.0000
+ 1.0   1     cp    c     h       111.0000     44.3234     -9.4454      0.0000
+ 1.0   1     cp    cp    nn      121.4584     61.0647    -21.6172      0.0000
+ 1.0   1     cp    nn    h*      111.8725     40.8369    -15.6673      0.0000
+ 1.0   1     h*    nn    h*      107.5130     42.5182    -21.7566     -4.3372
+ 1.0   1     nn    cp    np      118.5414     56.9522     -7.2655      0.0000
+ 1.0   1     h+    n+    h+      106.1100     45.3280    -14.0474      1.9350
+ 1.0   1     c     n+    h+      110.5100     49.2170    -12.2153    -18.9667
+ 1.0   1     c     c     n+      112.1300     66.4520      4.8694     37.7860
+ 1.0   1     h     c     n+      105.8500     72.2630    -28.1923      0.0000
+ 1.0   1     c     n+    c       109.7700     44.8220     -3.9132      0.0000
+ 1.0   1     c-    c     h       109.6700     37.9190     -7.3877     -8.0694
+ 1.0   1     c     c-    o-      115.0600     59.0960    -15.1430    -12.9820
+ 1.0   1     o-    c-    o-      130.0100    111.2900    -52.3390    -28.1070
+ 1.0   1     c     c     c-      104.4900     31.3750     -4.4023     -6.5271
+ 1.0   1     h     c-    o-      112.7500     61.1530    -14.0190    -13.2380
+ 1.0   1     c+    nr    h*      119.0700     45.8110      0.0000      0.0000
+ 1.0   1     h*    nr    h*      110.9100     31.0910      0.0000      0.0000
+ 1.0   1     nr    c+    nr      117.4500     83.9840      0.0000      0.0000
+ 1.0   1     c     c     nr      117.3500     55.0400      0.0000      0.0000
+ 1.0   1     h     c     nr      107.5000     62.6790      0.0000      0.0000
+ 1.0   1     c     nr    c+      117.0900     31.4400      0.0000      0.0000
+ 1.0   1     c     nr    h*      117.2000     37.2620      0.0000      0.0000
+ 1.1   1     cr    nr    h*      122.9480     40.482     -16.2028      0.0
+ 1.1   1     n=    cr    nr      125.532     101.8765    -41.8094      0.0
+ 2.0   3     n=1   cr    nr      125.532     101.8765    -41.8094      0.0
+ 2.0   3     n=2   cr    nr      125.532     101.8765    -41.8094      0.0
+ 1.1   1     nr    cr    nr      122.5292    104.0857    -36.7315    -24.2616
+ 1.1   1     c     n=    cr      117.0900     31.6888      0.0000      0.0000
+ 1.1   1     n=    c     h       107.4989     62.7484      0.0000      0.0000
+ 2.0   3     n=1   c     h       107.4989     62.7484      0.0000      0.0000
+ 2.0   3     n=2   c     h       107.4989     62.7484      0.0000      0.0000
+ 1.1   1     c     c     n=      117.2847     55.4431      0.0000      0.0000
+ 1.2   1     h*    o*    h*      103.7000     49.8400    -11.6000     -8.0000
+ 1.3   1     c'    c     n+      100.5663     52.0966     -5.2642    -10.7045
+ 1.3   1     c     c     cp      108.4000     43.9594     -8.3924     -9.3379
+ 1.3   1     c     cp    np      120.0500     44.7148    -22.7352      0.0000
+ 1.3   1     c-    c     n       100.5663     52.0966     -5.2642    -10.7045
+ 1.4   1     c     o     cp      102.9695     38.9739     -6.2595     -8.1710
+ 1.5   1     cp    c     cp      111.0000     44.3234     -9.4454      0.0000
+
+
+
+
+#bond-bond	cff91
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver  Ref     I     J     K       K(b,b')
+!---- ---    ----  ----  ----     -------
+ 1.0   1     h     c     h         5.3316
+ 1.0   1     c     c     h         3.3872
+ 1.0   1     c     c     c         0.0000
+ 1.0   1     c     c=    c=       17.7913
+ 2.0   3     c     c=    c=1      17.7913
+ 2.0   3     c     c=    c=2      17.7913
+ 2.0   3     c     c=1   c=       17.7913
+ 2.0   3     c     c=1   c=1      17.7913
+ 2.0   3     c     c=1   c=2      17.7913
+ 2.0   3     c     c=2   c=       17.7913
+ 2.0   3     c     c=2   c=1      17.7913
+ 2.0   3     c     c=2   c=2      17.7913
+ 1.0   1     c=    c=    h        10.1047
+ 2.0   3     c=1   c=    h        10.1047
+ 2.0   3     c=2   c=    h        10.1047
+ 2.0   3     c=    c=1   h        10.1047
+ 2.0   3     c=1   c=1   h        10.1047
+ 2.0   3     c=2   c=1   h        10.1047
+ 2.0   3     c=    c=2   h        10.1047
+ 2.0   3     c=1   c=2   h        10.1047
+ 2.0   3     c=2   c=2   h        10.1047
+ 1.0   1     c     c=    h         3.4394
+ 2.0   3     c     c=1   h         3.4394
+ 2.0   3     c     c=2   h         3.4394
+ 1.0   1     c     c     c=        7.7827
+ 2.0   3     c     c     c=1       7.7827
+ 2.0   3     c     c     c=2       7.7827
+ 1.0   1     c=    c     h         9.9922
+ 2.0   3     c=1   c     h         9.9922
+ 2.0   3     c=2   c     h         9.9922
+ 1.0   1     h     c=    h         4.8506
+ 2.0   3     h     c=1   h         4.8506
+ 2.0   3     h     c=2   h         4.8506
+ 1.0   1     c     c=    c         3.3730
+ 2.0   3     c     c=1   c         3.3730
+ 2.0   3     c     c=2   c         3.3730
+ 1.0   1     c=    c     c=        3.3730
+ 2.0   3     c=    c     c=1       3.3730
+ 2.0   3     c=    c     c=2       3.3730
+ 2.0   3     c=1   c     c=1       3.3730
+ 2.0   3     c=2   c     c=2       3.3730
+ 2.0   3     c=1   c     c=2       3.3730
+ 1.0   1     c     o     c        -7.1131
+ 1.0   1     h     c     o        23.1979
+ 1.0   1     c     c     o        11.4318
+ 1.0   1     c     o     h*       -9.6879
+ 1.0   1     c     na    c        -2.1113
+ 1.0   1     c     na    h*       -6.4168
+ 1.0   1     h*    na    h*       -1.8749
+ 1.0   1     c     c     na        4.6217
+ 1.0   1     h     c     na       12.4260
+ 1.0   1     c     s     h        -0.5700
+ 1.0   1     c     c     s        10.9186
+ 1.0   1     h     c     s         7.0463
+ 1.0   1     c     s     c       -22.3144
+ 1.0   1     c     s     s        -3.6612
+ 1.0   1     s     c     s       -22.3144
+ 1.0   1     h     s     s        -0.0556
+ 1.0   1     h     s     h        -0.9847
+ 1.0   4     c     c     c*       16.1683
+ 1.0   4     c*    c     h         2.2522
+ 1.0   4     c     c*    h        -6.8198
+ 1.0   4     c     c*    o'       77.5201
+ 1.0   4     h     c*    o'       72.7273
+ 1.0   4     c     c*    c        -7.1992
+ 1.0   4     h     c*    h        -1.1646
+ 1.0   4     o     c*    o'      210.1813
+ 1.0   4     c     c*    o        19.1069
+ 1.0   4     c*    o     h*       -6.2138
+ 1.0   4     c*    c     o         6.2211
+ 1.0   4     c     o     c*       26.1360
+ 1.0   4     h     c*    o        33.1111
+ 1.0   1     n     c'    o'      138.4954
+ 1.0   1     c     c'    o'       46.0685
+ 1.0   1     c     c'    n        -6.4788
+ 1.0   1     c     n     c'       12.1186
+ 1.0   1     c'    n     h*       -4.3126
+ 1.0   1     c     n     h*       -3.4710
+ 1.0   1     c'    c     n        -3.8353
+ 1.0   1     c     c     n         3.5446
+ 1.0   1     h     c     n        15.2994
+ 1.0   1     c     c     c'        5.4199
+ 1.0   1     c'    c     h         0.7115
+ 1.0   1     h     c'    o'       42.1741
+ 1.0   1     h     c'    n         2.8000
+ 1.0   1     h*    n     h*       -0.5655
+ 1.0   1     c     n     c        -1.4980
+ 1.0   1     n     c'    n        25.9530
+ 1.0   1     c'    n     c'       25.9530
+ 1.0   1     cp    cp    cp       68.2856
+ 1.0   1     cp    cp    h         1.0795
+ 1.0   1     cp    np    cp      125.0057
+ 1.0   1     cp    cp    np      104.8601
+ 1.0   1     h     cp    np       11.4027
+ 1.0   1     np    cp    np      125.0057
+ 1.0   1     cp    np    np      140.0177
+ 1.0   1     cp    nh    h*        0.5187
+ 1.1   1     cp    nh    hi        0.5187
+ 1.0   1     cp    nh    cp       97.2420
+ 1.0   1     cp    cp    nh       70.0451
+ 1.0   1     h     cp    nh        0.8510
+ 1.0   1     nh    cp    np      124.5049
+ 1.0   1     cp    nh    np       99.0082
+ 1.0   1     h*    nh    np        2.0609
+ 1.1   1     hi    nh    np        2.0609
+ 1.0   1     cp    np    nh       94.4808
+ 1.0   1     cp    op    cp      109.9080
+ 1.0   1     cp    cp    op       80.0290
+ 1.0   1     h     cp    op        2.1806
+ 1.0   1     np    cp    op      139.6091
+ 1.0   1     cp    sp    cp        4.0747
+ 1.0   1     cp    cp    sp       72.5954
+ 1.0   1     h     cp    sp       -1.0209
+ 1.0   1     np    cp    sp      123.7272
+ 1.0   1     nh    cp    nh       97.2420
+ 1.0   1     cp    cp    o        48.4754
+ 1.0   1     cp    o     h*       20.6577
+ 1.0   1     c     cp    cp       12.0676
+ 1.0   1     cp    c     h         2.9168
+ 1.0   1     cp    cp    nn       46.9513
+ 1.0   1     cp    nn    h*        4.5393
+ 1.0   1     h*    nn    h*       -9.9447
+ 1.0   1     nn    cp    np       99.2160
+ 1.0   1     h+    n+    h+        2.8266
+ 1.0   1     c     n+    h+        8.6951
+ 1.0   1     c     c     n+       16.4280
+ 1.0   1     h     c     n+       -1.4797
+ 1.0   1     c     n+    c        14.9590
+ 1.0   1     c-    c     h        -1.1701
+ 1.0   1     c     c-    o-       57.8750
+ 1.0   1     o-    c-    o-      166.5900
+ 1.0   1     c     c     c-       16.4650
+ 1.0   1     h     c-    o-       55.5960
+ 1.0   1     c+    nr    h*       15.7970
+ 1.0   1     h*    nr    h*        1.4574
+ 1.0   1     nr    c+    nr       88.8170
+ 1.0   1     c     c     nr       22.7100
+ 1.0   1     h     c     nr        5.6638
+ 1.0   1     c     nr    c+       48.6960
+ 1.0   1     c     nr    h*       12.5630
+ 1.1   1     c     c     n=       22.7100
+ 2.0   3     c     c     n=1      22.7100
+ 2.0   3     c     c     n=2      22.7100
+ 1.1   1     h     c     n=        5.6638
+ 2.0   3     h     c     n=1       5.6638
+ 2.0   3     h     c     n=2       5.6638
+ 1.1   1     c     n=    cr       48.6960
+ 1.1   1     cr    nr    h*       0.00000
+ 1.1   1     n=    cr    nr      116.9445
+ 2.0   3     n=1   cr    nr      116.9445
+ 2.0   3     n=2   cr    nr      116.9445
+ 1.1   1     nr    cr    nr       25.9530
+ 1.2   1     h*    o*    h*       -9.5000
+ 1.3   1     c'    c     n+        0.0000
+ 1.3   1     c     c     cp        0.0000
+ 1.3   1     c     cp    np        0.0000
+ 1.3   1     c-    c     n         0.0000
+
+
+
+
+
+#bond-angle	cff91
+
+> E = K * (R - R0) * (Theta - Theta0)
+
+!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
+!---- ---    ----  ----  ----     ---------- -----------
+ 1.0   1     h     c     h        18.1030
+ 1.0   1     c     c     h        20.7540     11.4210
+ 1.0   1     c     c     c         8.0160
+ 1.0   1     c     c=    c=       31.5885     24.2252
+ 2.0   3     c     c=    c=1      31.5885     24.2252
+ 2.0   3     c     c=    c=2      31.5885     24.2252
+ 2.0   3     c     c=1   c=       31.5885     24.2252
+ 2.0   3     c     c=1   c=1      31.5885     24.2252
+ 2.0   3     c     c=1   c=2      31.5885     24.2252
+ 2.0   3     c     c=2   c=       31.5885     24.2252
+ 2.0   3     c     c=2   c=1      31.5885     24.2252
+ 2.0   3     c     c=2   c=2      31.5885     24.2252
+ 1.0   1     c=    c=    h        23.3588     19.0592
+ 2.0   3     c=1   c=    h        23.3588     19.0592
+ 2.0   3     c=2   c=    h        23.3588     19.0592
+ 2.0   3     c=    c=1   h        23.3588     19.0592
+ 2.0   3     c=1   c=1   h        23.3588     19.0592
+ 2.0   3     c=2   c=1   h        23.3588     19.0592
+ 2.0   3     c=    c=2   h        23.3588     19.0592
+ 2.0   3     c=1   c=2   h        23.3588     19.0592
+ 2.0   3     c=2   c=2   h        23.3588     19.0592
+ 1.0   1     c     c=    h        17.6452     15.3492
+ 2.0   3     c     c=1   h        17.6452     15.3492
+ 2.0   3     c     c=2   h        17.6452     15.3492
+ 1.0   1     c     c     c=       15.9818     18.9779
+ 2.0   3     c     c     c=1      15.9818     18.9779
+ 2.0   3     c     c     c=2      15.9818     18.9779
+ 1.0   1     c=    c     h        20.8767     14.2741
+ 2.0   3     c=1   c     h        20.8767     14.2741
+ 2.0   3     c=2   c     h        20.8767     14.2741
+ 1.0   1     h     c=    h        17.9795
+ 2.0   3     h     c=1   h        17.9795
+ 2.0   3     h     c=2   h        17.9795
+ 1.0   1     c     c=    c         4.9578
+ 2.0   3     c     c=1   c         4.9578
+ 2.0   3     c     c=2   c         4.9578
+ 1.0   1     c=    c     c=        8.2266
+ 2.0   3     c=    c     c=1       8.2266      8.2266
+ 2.0   3     c=    c     c=2       8.2266      8.2266 
+ 2.0   3     c=1   c     c=1       8.2266   
+ 2.0   3     c=2   c     c=2       8.2266
+ 2.0   3     c=1   c     c=2       8.2266      8.2266
+ 1.0   1     c     o     c        -2.8112
+ 1.0   1     h     c     o         4.6189     55.3270
+ 1.0   1     c     c     o         2.6868     20.4033
+ 1.0   1     c     o     h*       28.5800     18.9277
+ 1.0   1     c     na    c        -7.2229
+ 1.0   1     c     na    h*       31.8096     20.5799
+ 1.0   1     h*    na    h*       28.0322
+ 1.0   1     c     c     na        6.0876     16.5702
+ 1.0   1     h     c     na       13.4582     42.4332
+ 1.0   1     c     s     h        10.7325      5.1221
+ 1.0   1     c     c     s        -3.5621     22.3865
+ 1.0   1     h     c     s         9.3225     44.9874
+ 1.0   1     c     s     c       -13.0015
+ 1.0   1     c     s     s        -5.3481     13.1766
+ 1.0   1     s     c     s       -20.1517
+ 1.0   1     h     s     s        -4.4794     15.8741
+ 1.0   1     h     s     h         7.8128
+ 1.0   4     c     c     c*       17.6996     13.7504
+ 1.0   4     c*    c     h        15.5988     14.6287
+ 1.0   4     c     c*    h        10.1404      4.8798
+ 1.0   4     c     c*    o'       31.8455     46.6613
+ 1.0   4     h     c*    o'       12.4733     63.9355
+ 1.0   4     c     c*    c        13.7595
+ 1.0   4     h     c*    h         9.2776
+ 1.0   4     o     c*    o'       57.0987     79.4497
+ 1.0   4     c     c*    o         1.3435      4.6978
+ 1.0   4     c*    o     h*       29.8208     22.5219
+ 1.0   4     c*    c     o       -12.1485      6.5577
+ 1.0   4     c     o     c*      -16.6748     21.5366
+ 1.0   4     h     c*    o         7.7210     19.8871
+ 1.0   1     n     c'    o'       62.7124     52.4045
+ 1.0   1     c     c'    o'       34.9982     37.1298
+ 1.0   1     c     c'    n        25.3712      6.0803
+ 1.0   1     c     n     c'        3.7812     14.8633
+ 1.0   1     c'    n     h*       29.5743     10.8422
+ 1.0   1     c     n     h*       11.8828      5.9339
+ 1.0   1     c'    c     n        -5.1640     17.3942
+ 1.0   1     c     c     n        -5.4790      4.6031
+ 1.0   1     h     c     n        10.6917     34.8907
+ 1.0   1     c     c     c'       18.1678     15.8758
+ 1.0   1     c'    c     h        12.4632      9.1765
+ 1.0   1     h     c'    o'       15.2461     49.0551
+ 1.0   1     h     c'    n        22.3253     31.3099
+ 1.0   1     h*    n     h*       19.8125
+ 1.0   1     c     n     c        -2.0497
+ 1.0   1     n     c'    n        68.0739
+ 1.0   1     c'    n     c'       20.0533
+ 1.0   1     cp    cp    cp       28.8708
+ 1.0   1     cp    cp    h        20.0033     24.2183
+ 1.0   1     cp    np    cp      111.2194
+ 1.0   1     cp    cp    np       42.9246     93.4857
+ 1.0   1     h     cp    np       19.5506     39.7430
+ 1.0   1     np    cp    np       88.0095
+ 1.0   1     cp    np    np      125.6977    126.6400
+ 1.0   1     cp    nh    h*        7.7413      4.8660
+ 1.1   1     cp    nh    hi        7.7413      4.8660
+ 1.0   1     cp    nh    cp      113.4930
+ 1.0   1     cp    cp    nh       64.0522     87.1000
+ 1.0   1     h     cp    nh       20.9885     28.2335
+ 1.0   1     nh    cp    np      105.2357    135.8199
+ 1.0   1     cp    nh    np      128.9399    188.5399
+ 1.0   1     h*    nh    np       -0.5376     13.6130
+ 1.1   1     hi    nh    np       -0.5376     13.6130
+ 1.0   1     cp    np    nh      139.9650    204.4943
+ 1.0   1     cp    op    cp      222.4125
+ 1.0   1     cp    cp    op       97.6770    187.8282
+ 1.0   1     h     cp    op       18.9548     46.0338
+ 1.0   1     np    cp    op      157.6130    201.2784
+ 1.0   1     cp    sp    cp      187.8084
+ 1.0   1     cp    cp    sp       98.2635    135.6617
+ 1.0   1     h     cp    sp       19.9829     21.5045
+ 1.0   1     np    cp    sp      158.8190    146.3903
+ 1.0   1     nh    cp    nh      143.5717
+ 1.0   1     cp    cp    o        58.4790    107.6806
+ 1.0   1     cp    o     h*       53.8614     23.9224
+ 1.0   1     c     cp    cp       47.0579     31.0771
+ 1.0   1     cp    c     h        26.4608     11.7717
+ 1.0   1     cp    cp    nn       39.4040     73.6548
+ 1.0   1     cp    nn    h*       38.5704     16.5524
+ 1.0   1     h*    nn    h*       17.1597
+ 1.0   1     nn    cp    np       78.2291     53.0190
+ 1.0   1     h+    n+    h+       10.1080
+ 1.0   1     c     n+    h+       27.8810      6.2182
+ 1.0   1     c     c     n+       14.0620     49.7730
+ 1.0   1     h     c     n+       15.8820     50.0180
+ 1.0   1     c     n+    c        23.0930
+ 1.0   1     c-    c     h        11.8650     14.9650
+ 1.0   1     c     c-    o-       51.5840     62.0560
+ 1.0   1     o-    c-    o-       73.3500
+ 1.0   1     c     c     c-       23.0840     19.1590
+ 1.0   1     h     c-    o-       36.5860     60.2920
+ 1.0   1     c+    nr    h*       27.0330      7.9962
+ 1.0   1     h*    nr    h*        8.4895
+ 1.0   1     nr    c+    nr       60.9880
+ 1.0   1     c     c     nr       19.2440     59.4220
+ 1.0   1     h     c     nr        6.4066     46.3730
+ 1.0   1     c     nr    c+        5.7957     39.5260
+ 1.0   1     c     nr    h*       18.4860      7.8369
+ 1.1   1     c     c     n=       19.2440     59.4220
+ 2.0   3     c     c     n=1      19.2440     59.4220
+ 2.0   3     c     c     n=2      19.2440     59.4220
+ 1.1   1     h     c     n=        6.4066     46.3730
+ 2.0   3     h     c     n=1       6.4066     46.3730
+ 2.0   3     h     c     n=2       6.4066     46.3730
+ 1.1   1     c     n=    cr        5.7957     39.5260
+ 2.0   3     c     n=1   cr        5.7957     39.5260
+ 2.0   3     c     n=2   cr        5.7957     39.5260
+ 1.1   1     cr    nr    h*       24.8312     15.0778
+ 1.1   1     n=    cr    nr       76.1093     72.8758
+ 2.0   3     n=1   cr    nr       76.1093     72.8758
+ 2.0   3     n=2   cr    nr       76.1093     72.8758
+ 1.1   1     nr    cr    nr       68.0739
+ 1.2   1     h*    o*    h*       22.3500
+ 1.3   1     c'    c     n+        0.0000      0.0000
+ 1.3   1     c     c     cp        0.0000      0.0000
+ 1.3   1     c     cp    np        0.0000      0.0000
+ 1.3   1     c-    c     n         0.0000      0.0000
+
+
+
+#torsion_3	cff91
+
+> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
+
+!Ver  Ref     I     J     K     L           V1     Phi0        V2     Phi0        V3     Phi0
+!---- ---    ----  ----  ----  ----      -------  ------    -------  ------    -------  ------
+ 1.0   1     h     c     c     h         -0.2432    0.0      0.0617    0.0     -0.1383    0.0
+ 1.0   1     c     c     c     h          0.0000    0.0      0.0316    0.0     -0.1781    0.0
+ 1.0   1     c     c     c     c          0.1223    0.0      0.0514    0.0     -0.2230    0.0
+ 1.0   1     c     c=    c=    c          0.0860    0.0      5.1995    0.0      0.0000    0.0
+ 2.0   3     c     c=    c=1   c          0.0860    0.0      5.1995    0.0      0.0000    0.0
+ 2.0   3     c     c=    c=2   c          0.0860    0.0      5.1995    0.0      0.0000    0.0
+ 1.0   1     c     c=    c=    h          0.0000    0.0      5.2097    0.0      0.0000    0.0
+ 2.0   3     c     c=    c=1   h          0.0000    0.0      5.2097    0.0      0.0000    0.0
+ 2.0   3     c     c=    c=2   h          0.0000    0.0      5.2097    0.0      0.0000    0.0
+ 2.0   3     c     c=1   c=    h          0.0000    0.0      5.2097    0.0      0.0000    0.0
+ 2.0   3     c     c=2   c=    h          0.0000    0.0      5.2097    0.0      0.0000    0.0
+ 1.0   1     h     c=    c=    h          0.0000    0.0      4.8974    0.0      0.0000    0.0
+ 2.0   3     h     c=    c=1   h          0.0000    0.0      4.8974    0.0      0.0000    0.0
+ 2.0   3     h     c=    c=2   h          0.0000    0.0      4.8974    0.0      0.0000    0.0
+ 1.0   1     c     c     c=    c=         0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=    c=1        0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=    c=2        0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=1   c=         0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=1   c=1        0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=1   c=2        0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=2   c=         0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=2   c=1        0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 2.0   3     c     c     c=2   c=2        0.2433    0.0      0.0000    0.0      0.1040    0.0
+ 1.0   1     h     c     c=    c=         0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=    c=1        0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=    c=2        0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=1   c=         0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=1   c=1        0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=1   c=2        0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=2   c=         0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=2   c=1        0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 2.0   3     h     c     c=2   c=2        0.1143    0.0      0.0000    0.0      0.1854    0.0
+ 1.0   1     c     c     c=    h         -0.2433    0.0      0.0000    0.0     -0.3281    0.0
+ 2.0   3     c     c     c=1   h         -0.2433    0.0      0.0000    0.0     -0.3281    0.0
+ 2.0   3     c     c     c=2   h         -0.2433    0.0      0.0000    0.0     -0.3281    0.0
+ 1.0   1     h     c     c=    h         -0.1143    0.0      0.0000    0.0     -0.1349    0.0
+ 2.0   3     h     c     c=1   h         -0.1143    0.0      0.0000    0.0     -0.1349    0.0
+ 2.0   3     h     c     c=2   h         -0.1143    0.0      0.0000    0.0     -0.1349    0.0
+ 1.0   1     c     c     c     c=         0.0883    0.0      0.0000    0.0     -0.0198    0.0
+ 2.0   3     c     c     c     c=1        0.0883    0.0      0.0000    0.0     -0.0198    0.0
+ 2.0   3     c     c     c     c=2        0.0883    0.0      0.0000    0.0     -0.0198    0.0
+ 1.0   1     c=    c     c     h          0.0000    0.0      0.0000    0.0     -0.1166    0.0
+ 2.0   3     c=1   c     c     h          0.0000    0.0      0.0000    0.0     -0.1166    0.0
+ 2.0   3     c=2   c     c     h          0.0000    0.0      0.0000    0.0     -0.1166    0.0
+ 1.0   1     h     c     c=    c         -0.1143    0.0      0.0000    0.0     -0.1682    0.0
+ 2.0   3     h     c     c=1   c         -0.1143    0.0      0.0000    0.0     -0.1682    0.0
+ 2.0   3     h     c     c=2   c         -0.1143    0.0      0.0000    0.0     -0.1682    0.0
+ 1.0   1     c     c     c=    c         -0.0871    0.0      0.0619    0.0     -0.7371    0.0
+ 2.0   3     c     c     c=1   c         -0.0871    0.0      0.0619    0.0     -0.7371    0.0
+ 2.0   3     c     c     c=2   c         -0.0871    0.0      0.0619    0.0     -0.7371    0.0
+ 1.0   1     c=    c     c=    c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=1   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=2   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=    c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=1   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=2   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=    c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=1   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=    c     c=2   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=    c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=1   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=2   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=    c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=1   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=2   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=    c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=1   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=1   c     c=2   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=    c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=1   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=2   c=         0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=    c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=1   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=2   c=1        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=    c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=1   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 2.0   3     c=2   c     c=2   c=2        0.0025    0.0      0.0000    0.0      0.0173    0.0
+ 1.0   1     c=    c     c=    h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=1   c     c=    h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=2   c     c=    h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=    c     c=1   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=1   c     c=1   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=2   c     c=1   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=    c     c=2   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=1   c     c=2   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 2.0   3     c=2   c     c=2   h          0.0025    0.0      0.0000    0.0     -0.2911    0.0
+ 1.0   1     c=    c     c     c=         0.0000    0.0      0.0000    0.0     -0.3160    0.0
+ 2.0   3     c=1   c     c     c=         0.0000    0.0      0.0000    0.0     -0.3160    0.0
+ 2.0   3     c=2   c     c     c=         0.0000    0.0      0.0000    0.0     -0.3160    0.0
+ 2.0   3     c=1   c     c     c=1        0.0000    0.0      0.0000    0.0     -0.3160    0.0
+ 2.0   3     c=2   c     c     c=1        0.0000    0.0      0.0000    0.0     -0.3160    0.0
+ 2.0   3     c=2   c     c     c=2        0.0000    0.0      0.0000    0.0     -0.3160    0.0
+ 1.0   1     h     c     o     c          0.5302    0.0      0.0000    0.0     -0.2836    0.0
+ 1.0   1     c     c     o     c         -0.5203    0.0     -0.3028    0.0     -0.3450    0.0
+ 1.0   1     h     c     c     o         -0.1435    0.0      0.2530    0.0     -0.0905    0.0
+ 1.0   1     c     c     c     o          0.7137    0.0      0.2660    0.0     -0.2545    0.0
+ 1.0   1     o     c     c     o         -0.1820    0.0     -0.1084    0.0     -0.7047    0.0
+ 1.0   1     h     c     o     h*         0.1863    0.0     -0.4338    0.0     -0.2121    0.0
+ 1.0   1     c     c     o     h*        -0.6732    0.0     -0.4778    0.0     -0.1670    0.0
+ 1.0   1     h     c     na    c          0.1904    0.0     -0.1342    0.0     -0.2460    0.0
+ 1.0   1     h     c     na    h*        -0.5187    0.0     -0.4837    0.0     -0.1692    0.0
+ 1.0   1     c     c     na    h*        -1.1506    0.0     -0.6344    0.0     -0.1845    0.0
+ 1.0   1     c     c     na    c         -0.1406    0.0      0.4168    0.0      0.0150    0.0
+ 1.0   1     h     c     c     na        -0.2428    0.0      0.4065    0.0     -0.3079    0.0
+ 1.0   1     c     c     c     na         0.1764    0.0      0.1766    0.0     -0.5206    0.0
+ 1.0   1     na    c     c     na         0.3805    0.0      0.3547    0.0     -0.1102    0.0
+ 1.0   1     c     c     s     h         -0.4871    0.0     -0.4514    0.0     -0.1428    0.0
+ 1.0   1     h     c     s     h         -0.5374    0.0     -0.5091    0.0     -0.1361    0.0
+ 1.0   1     s     c     c     s         -1.2002    0.0     -1.2999    0.0     -0.1626    0.0
+ 1.0   1     h     c     c     s         -0.2078    0.0     -0.1060    0.0     -0.3595    0.0
+ 1.0   1     c     c     s     c         -0.5073    0.0      0.0155    0.0     -0.0671    0.0
+ 1.0   1     h     c     s     c         -0.3338    0.0     -0.0684    0.0     -0.1706    0.0
+ 1.0   1     c     s     s     c         -1.8578    0.0     -3.8321    0.0     -0.4469    0.0
+ 1.0   1     c     c     s     s         -0.6269    0.0     -0.9598    0.0     -0.4957    0.0
+ 1.0   1     h     c     s     s         -0.0610    0.0     -0.6387    0.0     -0.3072    0.0
+ 1.0   1     s     c     s     c         -1.9835    0.0     -1.9213    0.0     -0.3816    0.0
+ 1.0   1     c     c     c     s         -0.7017    0.0      0.0201    0.0      0.1040    0.0
+ 1.0   1     c     s     s     h         -0.4956    0.0     -3.4601    0.0     -0.2482    0.0
+ 1.0   1     h     s     s     h         -0.0528    0.0     -3.5171    0.0     -0.2394    0.0
+ 1.0   1     s     c     s     h         -0.0591    0.0     -0.6235    0.0     -0.0788    0.0
+ 1.0   4     c     c     c     c*         0.0929    0.0      0.0689    0.0     -0.2466    0.0
+ 1.0   4     c*    c     c     h         -0.1569    0.0     -0.2030    0.0     -0.1599    0.0
+ 1.0   4     c     c     c*    h          0.3055    0.0      0.6703    0.0     -0.2816    0.0
+ 1.0   4     c     c     c*    o'         0.6989    0.0      1.2089    0.0     -0.0445    0.0
+ 1.0   4     h     c     c*    h         -0.5265    0.0      0.3627    0.0     -0.1792    0.0
+ 1.0   4     h     c     c*    o'        -0.9975    0.0      0.9060    0.0     -0.0195    0.0
+ 1.0   4     c     c     c*    c          0.2904    0.0      1.0177    0.0     -0.1085    0.0
+ 1.0   4     h     c     c*    c         -0.4768    0.0      0.6051    0.0     -0.1205    0.0
+ 1.0   4     c*    c     c     c*        -1.2352    0.0     -0.2551    0.0     -0.1335    0.0
+ 1.0   4     h     c     c*    o         -0.6359    0.0      1.4807    0.0     -0.0438    0.0
+ 1.0   4     o'    c*    o     h*        -2.7332    0.0      2.9646    0.0     -0.0155    0.0
+ 1.0   4     c     c*    o     h*        -2.9126    0.0      1.0199    0.0     -0.2077    0.0
+ 1.0   4     o     c     c*    o'         0.6444    0.0      0.7897    0.0      1.0604    0.0
+ 1.0   4     o'    c*    o     c          0.8905    0.0      3.2644    0.0      0.2646    0.0
+ 1.0   4     h     c     o     c*         0.9513    0.0      0.1155    0.0      0.0720    0.0
+ 1.0   4     c     c*    o     c         -2.5594    0.0      2.2013    0.0      0.0325    0.0
+ 1.0   4     c     c     c*    o          1.8341    0.0      2.0603    0.0     -0.0195    0.0
+ 1.0   4     c     c     o     c*         0.1302    0.0     -0.3250    0.0      0.1134    0.0
+ 1.0   4     h     c*    o     c         -0.9993    0.0      0.2131    0.0     -0.4274    0.0
+ 1.0   4     c*    c     o     c*        -1.8534    0.0      0.1981    0.0      0.2423    0.0
+ 1.0   4     o     c     c*    h         -0.0390    0.0      1.4052    0.0      0.0757    0.0
+ 1.0   4     h     c*    o     h*        -1.4540    0.0      0.8387    0.0     -0.4912    0.0
+ 1.0   4     c*    c     c     o         -0.0858    0.0     -0.1320    0.0     -0.5909    0.0
+ 1.0   1     o'    c'    n     c          0.8297    0.0      3.7234    0.0     -0.0495    0.0
+ 1.0   1     o'    c'    n     h*        -1.6938    0.0      2.7386    0.0     -0.3360    0.0
+ 1.0   1     c     c'    n     c         -0.7532    0.0      2.7392    0.0      0.0907    0.0
+ 1.0   1     c     c'    n     h*        -0.8236    0.0      2.1467    0.0     -0.2142    0.0
+ 1.0   1     h     c     c'    o'        -0.1804    0.0      0.0012    0.0      0.0371    0.0
+ 1.0   1     h     c     c'    n          0.1693    0.0     -0.0090    0.0     -0.0687    0.0
+ 1.0   1     c'    c     n     c'        -0.0688    0.0      0.0762    0.0     -0.0618    0.0
+ 1.0   1     c     c     n     c'         0.0143    0.0     -0.0132    0.0      0.0091    0.0
+ 1.0   1     h     c     n     c'         0.0219    0.0     -0.0260    0.0      0.0714    0.0
+ 1.0   1     c'    c     n     h*         0.0546    0.0      0.0756    0.0      0.0728    0.0
+ 1.0   1     c     c     n     h*        -0.0483    0.0     -0.0077    0.0     -0.0014    0.0
+ 1.0   1     h     c     n     h*        -0.0148    0.0     -0.0791    0.0     -0.0148    0.0
+ 1.0   1     n     c     c'    o'         0.0899    0.0      0.1220    0.0      0.0905    0.0
+ 1.0   1     n     c     c'    n         -0.0892    0.0      0.1259    0.0     -0.0884    0.0
+ 1.0   1     c     c     c'    o'         0.0442    0.0      0.0292    0.0      0.0562    0.0
+ 1.0   1     c     c     c'    n         -0.0368    0.0      0.0389    0.0     -0.0529    0.0
+ 1.0   1     h     c     c     n         -0.0228    0.0      0.0280    0.0     -0.1863    0.0
+ 1.0   1     c'    c     c     h         -0.0228    0.0      0.0280    0.0     -0.1863    0.0
+ 1.0   1     h     c'    n     c          0.3345    0.0      2.5838    0.0     -0.4006    0.0
+ 1.0   1     h     c'    n     h*        -0.0078    0.0      2.6186    0.0     -0.0900    0.0
+ 1.0   1     c     c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.0   1     c     c     c     c'         0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.0   1     c     c     n     c         -0.0017    0.0     -0.0072    0.0      0.0008    0.0
+ 1.0   1     h     c     n     c          0.0406    0.0      0.0354    0.0     -0.1649    0.0
+ 1.0   1     c'    c     c     c'         0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.0   1     c'    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.0   1     c'    c     n     c         -0.0036    0.0      0.0049    0.0      0.0039    0.0
+ 1.0   1     n     c'    n     h*        -0.7358    0.0      0.4643    0.0     -1.1098    0.0
+ 1.0   1     o'    c'    n     c'        -0.4066    0.0      1.2513    0.0     -0.7507    0.0
+ 1.0   1     h     c'    n     c'         0.1907    0.0      1.1212    0.0      0.0426    0.0
+ 1.0   1     cp    cp    cp    cp         8.3667    0.0      1.1932    0.0      0.0000    0.0
+ 1.0   1     cp    cp    cp    h          0.0000    0.0      3.9661    0.0      0.0000    0.0
+ 1.0   1     h     cp    cp    h          0.0000    0.0      1.8769    0.0      0.0000    0.0
+ 1.0   1     cp    cp    np    cp         0.0000    0.0      6.8517    0.0      0.0000    0.0
+ 1.0   1     h     cp    np    cp         0.0000    0.0      5.6183    0.0      0.0000    0.0
+ 1.0   1     cp    cp    cp    np         0.0000    0.0      4.7675    0.0      0.0000    0.0
+ 1.0   1     h     cp    cp    np         0.0000    0.0      3.6689    0.0      0.0000    0.0
+ 1.0   1     np    cp    np    cp         0.0000    0.0      7.4664    0.0      0.0000    0.0
+ 1.0   1     np    cp    cp    np         0.0000    0.0      8.8338    0.0      0.0000    0.0
+ 1.0   1     cp    np    np    cp         0.0000    0.0     13.7232    0.0      0.0000    0.0
+ 1.0   1     cp    cp    np    np         0.0000    0.0     12.0680    0.0      0.0000    0.0
+ 1.0   1     h     cp    np    np         0.0000    0.0      6.3346    0.0      0.0000    0.0
+ 1.0   1     cp    cp    nh    h*         0.0000    0.0      1.8202    0.0      0.0000    0.0
+ 1.0   1     h     cp    nh    h*         0.0000    0.0      1.3342    0.0      0.0000    0.0
+ 1.0   1     cp    cp    nh    cp        10.8765    0.0      6.3475    0.0      0.0000    0.0
+ 1.0   1     h     cp    nh    cp         0.0000    0.0      3.7848    0.0      0.0000    0.0
+ 1.0   1     cp    cp    cp    nh        11.5270    0.0      2.7183    0.0      0.0000    0.0
+ 1.0   1     h     cp    cp    nh         0.0000    0.0      3.0202    0.0      0.0000    0.0
+ 1.0   1     np    cp    nh    cp         0.0000    0.0     20.0173    0.0      0.0000    0.0
+ 1.0   1     np    cp    nh    h*         0.0000    0.0      3.5096    0.0      0.0000    0.0
+ 1.0   1     nh    cp    np    cp         0.0000    0.0      9.7830    0.0      0.0000    0.0
+ 1.0   1     nh    cp    cp    np         0.0000    0.0      4.8266    0.0      0.0000    0.0
+ 1.0   1     cp    nh    np    cp         0.0000    0.0     14.4766    0.0      0.0000    0.0
+ 1.0   1     h*    nh    np    cp         0.0000    0.0      7.4549    0.0      0.0000    0.0
+ 1.0   1     cp    cp    nh    np         0.0000    0.0     10.7803    0.0      0.0000    0.0
+ 1.0   1     h     cp    nh    np         0.0000    0.0      4.1751    0.0      0.0000    0.0
+ 1.0   1     cp    cp    np    nh         0.0000    0.0      5.1942    0.0      0.0000    0.0
+ 1.0   1     h     cp    np    nh         0.0000    0.0      5.2455    0.0      0.0000    0.0
+ 1.0   1     cp    cp    op    cp         0.0000    0.0     27.5402    0.0      0.0000    0.0
+ 1.0   1     h     cp    op    cp         0.0000    0.0      2.6043    0.0      0.0000    0.0
+ 1.0   1     cp    cp    cp    op         0.0000    0.0     10.6923    0.0      0.0000    0.0
+ 1.0   1     h     cp    cp    op         0.0000    0.0      3.3516    0.0      0.0000    0.0
+ 1.0   1     np    cp    op    cp         0.0000    0.0     30.4292    0.0      0.0000    0.0
+ 1.0   1     op    cp    np    cp         0.0000    0.0     15.3660    0.0      0.0000    0.0
+ 1.0   1     np    cp    cp    op         0.0000    0.0      9.7415    0.0      0.0000    0.0
+ 1.0   1     op    cp    np    np         0.0000    0.0     11.8577    0.0      0.0000    0.0
+ 1.0   1     cp    cp    sp    cp         0.0000    0.0     31.5576    0.0      0.0000    0.0
+ 1.0   1     h     cp    sp    cp         0.0000    0.0      4.2145    0.0      0.0000    0.0
+ 1.0   1     cp    cp    cp    sp         0.0000    0.0      9.2097    0.0      0.0000    0.0
+ 1.0   1     h     cp    cp    sp         0.0000    0.0      3.7957    0.0      0.0000    0.0
+ 1.0   1     np    cp    sp    cp         0.0000    0.0     21.1715    0.0      0.0000    0.0
+ 1.0   1     sp    cp    np    cp         0.0000    0.0     13.6743    0.0      0.0000    0.0
+ 1.0   1     np    cp    cp    sp         0.0000    0.0      8.5974    0.0      0.0000    0.0
+ 1.0   1     sp    cp    np    np         0.0000    0.0     11.5762    0.0      0.0000    0.0
+ 1.0   1     nh    cp    nh    cp         0.0000    0.0     23.0443    0.0      0.0000    0.0
+ 1.0   1     nh    cp    nh    h*         0.0000    0.0      7.0570    0.0      0.0000    0.0
+ 1.0   1     nh    cp    cp    nh         0.0000    0.0     12.7748    0.0      0.0000    0.0
+ 1.0   1     cp    cp    cp    o          0.0000    0.0      4.8498    0.0      0.0000    0.0
+ 1.0   1     h     cp    cp    o          0.0000    0.0      1.7234    0.0      0.0000    0.0
+ 1.0   1     cp    cp    o     h*        -0.6900    0.0      0.5097    0.0      0.0095    0.0
+ 1.0   1     c     cp    cp    cp         0.0000    0.0      4.4072    0.0      0.0000    0.0
+ 1.0   1     c     cp    cp    h          0.0000    0.0      1.5590    0.0      0.0000    0.0
+ 1.0   1     h     c     cp    cp        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+ 1.0   1     cp    cp    cp    nn         0.0000    0.0      5.3826    0.0      0.0000    0.0
+ 1.0   1     h     cp    cp    nn         0.0000    0.0      1.3331    0.0      0.0000    0.0
+ 1.0   1     cp    cp    nn    h*         0.0000    0.0      1.2190    0.0      0.0000    0.0
+ 1.0   1     nn    cp    np    cp         0.0000    0.0      6.7119    0.0      0.0000    0.0
+ 1.0   1     np    cp    nn    h*         0.0000    0.0      2.0184    0.0      0.0000    0.0
+ 1.0   1     c     c     n+    h+        -0.8792    0.0     -0.5978    0.0     -0.3242    0.0
+ 1.0   1     h     c     n+    h+        -0.2458    0.0     -0.2789    0.0     -0.0294    0.0
+ 1.0   1     c     c     c     n+        -1.9394    0.0      0.0086    0.0      0.2775    0.0
+ 1.0   1     h     c     c     n+        -0.2179    0.0     -0.4127    0.0     -0.1252    0.0
+ 1.0   1     h     c     n+    c          0.3624    0.0      0.1012    0.0     -0.2486    0.0
+ 1.0   1     c     c     n+    c          0.7077    0.0     -0.3744    0.0     -0.1914    0.0
+ 1.0   1     h     c     c-    o-        -2.5999    0.0      1.0488    0.0     -0.2089    0.0
+ 1.0   1     c     c     c     c-        -0.4054    0.0      0.4825    0.0      0.4345    0.0
+ 1.0   1     c-    c     c     h         -1.2767    0.0      0.5949    0.0      0.2379    0.0
+ 1.0   1     c     c     c-    o-         1.7311    0.0      1.8510    0.0     -0.1933    0.0
+ 1.0   1     nr    c+    nr    h*        -7.2378    0.0      1.9150    0.0      0.1436    0.0
+ 1.0   1     h     c     c     nr        -0.5336    0.0     -0.0444    0.0     -0.1432    0.0
+ 1.0   1     c     c     nr    c+        -5.4418    0.0     -0.0437    0.0      0.8035    0.0
+ 1.0   1     c     c     nr    h*        -5.0724    0.0     -0.4980    0.0     -0.4381    0.0
+ 1.0   1     h     c     nr    c+         2.8272    0.0     -0.3930    0.0     -0.3847    0.0
+ 1.0   1     h     c     nr    h*         1.2659    0.0     -0.7739    0.0      0.0378    0.0
+ 1.0   1     nr    c+    nr    c         -0.6197    0.0      3.0539    0.0      0.1861    0.0
+ 1.1   1     h     c     n=    cr         0.5865    0.0     -0.5482    0.0     -0.2767    0.0
+ 2.0   3     h     c     n=1   cr         0.5865    0.0     -0.5482    0.0     -0.2767    0.0
+ 2.0   3     h     c     n=2   cr         0.5865    0.0     -0.5482    0.0     -0.2767    0.0
+ 1.1   1     c     n=    cr    nr        -7.3589    0.0      0.4643    0.0     -0.1098    0.0
+ 2.0   3     c     n=1   cr    nr        -7.3589    0.0      0.4643    0.0     -0.1098    0.0
+ 2.0   3     c     n=2   cr    nr        -7.3589    0.0      0.4643    0.0     -0.1098    0.0
+ 1.1   1     c     c     n=    cr         0.0143    0.0     -0.0132    0.0      0.0091    0.0
+ 2.0   3     c     c     n=1   cr         0.0143    0.0     -0.0132    0.0      0.0091    0.0
+ 2.0   3     c     c     n=2   cr         0.0143    0.0     -0.0132    0.0      0.0091    0.0
+ 1.1   1     h     c     c     n=        -0.0228    0.0      0.0280    0.0     -0.1863    0.0
+ 2.0   3     h     c     c     n=1       -0.0228    0.0      0.0280    0.0     -0.1863    0.0
+ 2.0   3     h     c     c     n=2       -0.0228    0.0      0.0280    0.0     -0.1863    0.0
+ 1.1   1     h*    nr    cr    n=        -0.7358    0.0      0.4643    0.0     -1.1098    0.0
+ 2.0   3     h*    nr    cr    n=1       -0.7358    0.0      0.4643    0.0     -1.1098    0.0
+ 2.0   3     h*    nr    cr    n=2       -0.7358    0.0      0.4643    0.0     -1.1098    0.0
+ 1.1   1     n=    c     c     c          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 2.0   3     n=1   c     c     c          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 2.0   3     n=2   c     c     c          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.1   1     nr    cr    nr    h*        -7.2378    0.0      1.9150    0.0      0.1436    0.0
+ 1.3   1     c'    c     n+    h+        -0.8792    0.0     -0.5978    0.0     -0.3242    0.0
+ 1.3   4     c*    c     n+    h+        -0.8792    0.0     -0.5978    0.0     -0.3242    0.0
+ 1.3   1     n+    c     c'    o'         0.0899    0.0      0.1220    0.0      0.0905    0.0
+ 1.3   1     n     c     c     o         -0.1820    0.0     -0.1084    0.0     -0.7047    0.0
+ 1.3   1     cp    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   1     cp    c     c     h         -0.0228    0.0      0.0280    0.0     -0.1863    0.0
+ 1.3   1     c'    c     c     cp         0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   1     c     c     cp    cp        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+ 1.3   1     c     c     cp    np        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+ 1.3   1     h     c     cp    np        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+ 1.3   1     c     cp    cp    nh         0.0000    0.0      3.0202    0.0      0.0000    0.0
+ 1.3   1     c     cp    np    cp         0.0000    0.0      5.6183    0.0      0.0000    0.0
+ 1.3   1     c-    c     n     c'        -0.0688    0.0      0.0762    0.0     -0.0618    0.0
+ 1.3   1     c-    c     n     h*         0.0546    0.0      0.0756    0.0      0.0728    0.0
+ 1.3   1     n     c     c-    o-         0.0899    0.0      0.1220    0.0      0.0905    0.0
+ 1.3   1     c-    c     c     cp         0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   1     n+    c     c'    n         -0.0892    0.0      0.1259    0.0     -0.0884    0.0
+ 1.3   1     c'    c     c     c-         0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   1     s     c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   1     c'    c     c     s          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   1     c-    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   1     c'    c     c     o         -0.0858    0.0     -0.1320    0.0     -0.5909    0.0
+ 1.3   4     c*    c     c     n          0.0972    0.0      0.0722    0.0     -0.2581    0.0
+ 1.3   4     c*    c     c     c'        -1.2352    0.0     -0.2551    0.0     -0.1335    0.0
+ 1.4   1     h     c     o     cp         0.9513    0.0      0.1155    0.0      0.0720    0.0
+ 1.4   1     cp    cp    o     c          0.0000    0.0      1.8000    0.0      0.0000    0.0
+ 1.5   1     cp    c     cp    cp        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+
+
+
+#angle-angle-torsion_1	cff91
+
+>  E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
+!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
+!---- ---    ----  ----  ----  ----    --------------
+ 1.0   1     h     c     c     h        -12.5640
+ 1.0   1     c     c     c     h        -16.1640
+ 1.0   1     c     c     c     c        -22.0450
+ 1.0   1     c     c=    c=    c         -5.5205
+ 2.0   3     c     c=    c=1   c         -5.5205
+ 2.0   3     c     c=    c=2   c         -5.5205
+ 1.0   1     c     c=    c=    h         -7.6912
+ 2.0   3     c     c=    c=1   h         -7.6912
+ 2.0   3     c     c=    c=2   h         -7.6912
+ 2.0   3     c     c=1   c=    h         -7.6912
+ 2.0   3     c     c=1   c=1   h         -7.6912
+ 2.0   3     c     c=1   c=2   h         -7.6912
+ 2.0   3     c     c=2   c=    h         -7.6912
+ 2.0   3     c     c=2   c=1   h         -7.6912
+ 2.0   3     c     c=2   c=2   h         -7.6912
+ 1.0   1     h     c=    c=    h         -7.0058
+ 2.0   3     h     c=    c=1   h         -7.0058
+ 2.0   3     h     c=    c=2   h         -7.0058
+ 1.0   1     c     c     c=    c=       -20.3707
+ 2.0   3     c     c     c=    c=1      -20.3707
+ 2.0   3     c     c     c=    c=2      -20.3707
+ 2.0   3     c     c     c=1   c=       -20.3707
+ 2.0   3     c     c     c=1   c=1      -20.3707
+ 2.0   3     c     c     c=1   c=2      -20.3707
+ 2.0   3     c     c     c=2   c=       -20.3707
+ 2.0   3     c     c     c=2   c=1      -20.3707
+ 2.0   3     c     c     c=2   c=2      -20.3707
+ 1.0   1     h     c     c=    c=       -13.6826
+ 2.0   3     h     c     c=    c=1      -13.6826
+ 2.0   3     h     c     c=    c=2      -13.6826
+ 2.0   3     h     c     c=1   c=       -13.6826
+ 2.0   3     h     c     c=1   c=1      -13.6826
+ 2.0   3     h     c     c=1   c=2      -13.6826
+ 2.0   3     h     c     c=2   c=       -13.6826
+ 2.0   3     h     c     c=2   c=1      -13.6826
+ 2.0   3     h     c     c=2   c=2      -13.6826
+ 1.0   1     c     c     c=    h        -16.8993
+ 2.0   3     c     c     c=1   h        -16.8993
+ 2.0   3     c     c     c=2   h        -16.8993
+ 1.0   1     h     c     c=    h        -10.9512
+ 2.0   3     h     c     c=1   h        -10.9512
+ 2.0   3     h     c     c=2   h        -10.9512
+ 1.0   1     c     c     c     c=       -27.9127
+ 2.0   3     c     c     c     c=1      -27.9127
+ 2.0   3     c     c     c     c=2      -27.9127
+ 1.0   1     c=    c     c     h        -18.3717
+ 2.0   3     c=1   c     c     h        -18.3717
+ 2.0   3     c=2   c     c     h        -18.3717
+ 1.0   1     h     c     c=    c        -12.8653
+ 2.0   3     h     c     c=1   c        -12.8653
+ 2.0   3     h     c     c=2   c        -12.8653
+ 1.0   1     c     c     c=    c         -2.1072
+ 2.0   3     c     c     c=1   c         -2.1072
+ 2.0   3     c     c     c=2   c         -2.1072
+ 1.0   1     c=    c     c=    c=       -20.1370
+ 2.0   3     c=    c     c=1   c=       -20.1370
+ 2.0   3     c=    c     c=2   c=       -20.1370
+ 2.0   3     c=    c     c=    c=1      -20.1370
+ 2.0   3     c=    c     c=1   c=1      -20.1370
+ 2.0   3     c=    c     c=2   c=1      -20.1370
+ 2.0   3     c=    c     c=    c=2      -20.1370
+ 2.0   3     c=    c     c=1   c=2      -20.1370
+ 2.0   3     c=    c     c=2   c=2      -20.1370
+ 2.0   3     c=1   c     c=    c=       -20.1370
+ 2.0   3     c=1   c     c=1   c=       -20.1370
+ 2.0   3     c=1   c     c=2   c=       -20.1370
+ 2.0   3     c=1   c     c=    c=1      -20.1370
+ 2.0   3     c=1   c     c=1   c=1      -20.1370
+ 2.0   3     c=1   c     c=2   c=1      -20.1370
+ 2.0   3     c=1   c     c=    c=2      -20.1370
+ 2.0   3     c=1   c     c=1   c=2      -20.1370
+ 2.0   3     c=1   c     c=2   c=2      -20.1370
+ 2.0   3     c=2   c     c=    c=       -20.1370
+ 2.0   3     c=2   c     c=1   c=       -20.1370
+ 2.0   3     c=2   c     c=2   c=       -20.1370
+ 2.0   3     c=2   c     c=    c=1      -20.1370
+ 2.0   3     c=2   c     c=1   c=1      -20.1370
+ 2.0   3     c=2   c     c=2   c=1      -20.1370
+ 2.0   3     c=2   c     c=    c=2      -20.1370
+ 2.0   3     c=2   c     c=1   c=2      -20.1370
+ 2.0   3     c=2   c     c=2   c=2      -20.1370
+ 1.0   1     c=    c     c=    h         -8.3551
+ 2.0   3     c=1   c     c=    h         -8.3551
+ 2.0   3     c=2   c     c=    h         -8.3551
+ 2.0   3     c=    c     c=1   h         -8.3551
+ 2.0   3     c=1   c     c=1   h         -8.3551
+ 2.0   3     c=2   c     c=1   h         -8.3551
+ 2.0   3     c=    c     c=2   h         -8.3551
+ 2.0   3     c=1   c     c=2   h         -8.3551
+ 2.0   3     c=2   c     c=2   h         -8.3551
+ 1.0   1     c=    c     c     c=        -9.6558
+ 2.0   3     c=1   c     c     c=        -9.6558
+ 2.0   3     c=2   c     c     c=        -9.6558
+ 2.0   3     c=1   c     c     c=1       -9.6558
+ 2.0   3     c=2   c     c     c=2       -9.6558
+ 2.0   3     c=1   c     c     c=2       -9.6558
+ 1.0   1     h     c     o     c        -16.4438
+ 1.0   1     c     c     o     c        -19.0059
+ 1.0   1     h     c     c     o        -20.2006
+ 1.0   1     c     c     c     o        -29.0420
+ 1.0   1     o     c     c     o        -14.0484
+ 1.0   1     h     c     o     h*       -10.5093
+ 1.0   1     c     c     o     h*       -12.1038
+ 1.0   1     h     c     na    c        -12.5567
+ 1.0   1     h     c     na    h*       -10.4258
+ 1.0   1     c     c     na    h*        -7.5499
+ 1.0   1     c     c     na    c        -24.3818
+ 1.0   1     h     c     c     na       -15.7572
+ 1.0   1     c     c     c     na       -27.3953
+ 1.0   1     na    c     c     na       -11.2307
+ 1.0   1     c     c     s     h        -28.1728
+ 1.0   1     h     c     s     h        -18.6334
+ 1.0   1     s     c     c     s        -13.9674
+ 1.0   1     h     c     c     s        -13.1026
+ 1.0   1     c     c     s     c        -32.8949
+ 1.0   1     h     c     s     c        -26.4900
+ 1.0   1     c     s     s     c        -16.7205
+ 1.0   1     c     c     s     s        -24.3566
+ 1.0   1     h     c     s     s        -19.9315
+ 1.0   1     s     c     s     c        -16.2487
+ 1.0   1     c     c     c     s        -26.7100
+ 1.0   1     c     s     s     h        -28.2282
+ 1.0   1     h     s     s     h        -20.9653
+ 1.0   1     s     c     s     h         -7.5707
+ 1.0   4     c     c     c     c*       -20.3304
+ 1.0   4     c*    c     c     h        -14.3155
+ 1.0   4     c     c     c*    h         -9.8926
+ 1.0   4     c     c     c*    o'       -24.7000
+ 1.0   4     h     c     c*    h         -9.3256
+ 1.0   4     h     c     c*    o'       -23.1923
+ 1.0   4     c     c     c*    c        -10.3309
+ 1.0   4     h     c     c*    c        -12.8684
+ 1.0   4     c*    c     c     c*        -4.2783
+ 1.0   4     h     c     c*    o        -13.9734
+ 1.0   4     o'    c*    o     h*       -16.1882
+ 1.0   4     c     c*    o     h*       -10.5663
+ 1.0   4     o     c     c*    o'       -23.6140
+ 1.0   4     o'    c*    o     c        -32.9368
+ 1.0   4     h     c     o     c*       -13.1500
+ 1.0   4     c     c*    o     c        -12.2070
+ 1.0   4     c     c     c*    o         -0.8819
+ 1.0   4     c     c     o     c*       -15.7082
+ 1.0   4     h     c*    o     c         -9.5860
+ 1.0   4     c*    c     o     c*        -4.2319
+ 1.0   4     o     c     c*    h         -2.0131
+ 1.0   4     h     c*    o     h*        -6.2388
+ 1.0   4     c*    c     c     o        -32.4436
+ 1.0   1     o'    c'    n     c        -15.5547
+ 1.0   1     o'    c'    n     h*        -7.3186
+ 1.0   1     c     c'    n     c         -6.5335
+ 1.0   1     c     c'    n     h*        -1.3234
+ 1.0   1     h     c     c'    o'       -15.3496
+ 1.0   1     h     c     c'    n        -12.2417
+ 1.0   1     c'    c     n     c'        -9.2222
+ 1.0   1     c     c     n     c'        -7.4314
+ 1.0   1     h     c     n     c'        -8.1335
+ 1.0   1     c'    c     n     h*        -0.9915
+ 1.0   1     c     c     n     h*        -4.6337
+ 1.0   1     h     c     n     h*        -6.6590
+ 1.0   1     n     c     c'    o'        -6.5339
+ 1.0   1     n     c     c'    n         -1.7888
+ 1.0   1     c     c     c'    o'        -8.0190
+ 1.0   1     c     c     c'    n         -5.4514
+ 1.0   1     h     c     c     n        -12.7974
+ 1.0   1     c'    c     c     h         -5.3624
+ 1.0   1     h     c'    n     c         -5.5930
+ 1.0   1     h     c'    n     h*        -5.3514
+ 1.0   1     c     c     c     n         -1.0631
+ 1.0   1     c     c     c     c'        -0.3801
+ 1.0   1     c     c     n     c         -1.7549
+ 1.0   1     h     c     n     c        -12.2367
+ 1.0   1     c'    c     c     c'         0.1398
+ 1.0   1     c'    c     c     n          0.3510
+ 1.0   1     c'    c     n     c          0.1586
+ 1.0   1     n     c'    n     h*        -1.5159
+ 1.0   1     o'    c'    n     c'        -3.3556
+ 1.0   1     h     c'    n     c'        -0.7515
+ 1.0   1     cp    cp    cp    cp         0.0000
+ 1.0   1     cp    cp    cp    h         -4.8141
+ 1.0   1     h     cp    cp    h          0.3598
+ 1.0   1     cp    cp    np    cp         0.0000
+ 1.0   1     h     cp    np    cp        -8.7021
+ 1.0   1     cp    cp    cp    np         0.0000
+ 1.0   1     h     cp    cp    np        -7.3709
+ 1.0   1     np    cp    np    cp         0.0000
+ 1.0   1     np    cp    cp    np         0.0000
+ 1.0   1     cp    np    np    cp         0.0000
+ 1.0   1     cp    cp    np    np         0.0000
+ 1.0   1     h     cp    np    np        -8.7693
+ 1.0   1     cp    cp    nh    h*         0.1778
+ 1.0   1     h     cp    nh    h*        -1.9416
+ 1.0   1     cp    cp    nh    cp         0.0000
+ 1.0   1     h     cp    nh    cp        -2.3617
+ 1.0   1     cp    cp    cp    nh         0.0000
+ 1.0   1     h     cp    cp    nh        -1.3637
+ 1.0   1     np    cp    nh    cp         0.0000
+ 1.0   1     np    cp    nh    h*        -5.3541
+ 1.0   1     nh    cp    np    cp         0.0000
+ 1.0   1     nh    cp    cp    np         0.0000
+ 1.0   1     cp    nh    np    cp         0.0000
+ 1.0   1     h*    nh    np    cp         5.3945
+ 1.0   1     cp    cp    nh    np         0.0000
+ 1.0   1     h     cp    nh    np         9.7176
+ 1.0   1     cp    cp    np    nh         0.0000
+ 1.0   1     h     cp    np    nh        -8.1940
+ 1.0   1     cp    cp    op    cp         0.0000
+ 1.0   1     h     cp    op    cp       -13.3085
+ 1.0   1     cp    cp    cp    op         0.0000
+ 1.0   1     h     cp    cp    op        -6.0317
+ 1.0   1     np    cp    op    cp         0.0000
+ 1.0   1     op    cp    np    cp         0.0000
+ 1.0   1     np    cp    cp    op         0.0000
+ 1.0   1     op    cp    np    np         0.0000
+ 1.0   1     cp    cp    sp    cp         0.0000
+ 1.0   1     h     cp    sp    cp       -12.4136
+ 1.0   1     cp    cp    cp    sp         0.0000
+ 1.0   1     h     cp    cp    sp        -8.2210
+ 1.0   1     np    cp    sp    cp         0.0000
+ 1.0   1     sp    cp    np    cp         0.0000
+ 1.0   1     np    cp    cp    sp         0.0000
+ 1.0   1     sp    cp    np    np         0.0000
+ 1.0   1     nh    cp    nh    cp         0.0000
+ 1.0   1     nh    cp    nh    h*        -0.3671
+ 1.0   1     nh    cp    cp    nh         0.0000
+ 1.0   1     cp    cp    cp    o        -21.0247
+ 1.0   1     h     cp    cp    o          4.2296
+ 1.0   1     cp    cp    o     h*        -4.6072
+ 1.0   1     c     cp    cp    cp       -14.4097
+ 1.0   1     c     cp    cp    h          4.4444
+ 1.0   1     h     c     cp    cp        -5.8888
+ 1.0   1     cp    cp    cp    nn         0.0000
+ 1.0   1     h     cp    cp    nn         0.0000
+ 1.0   1     cp    cp    nn    h*        -7.1755
+ 1.0   1     nn    cp    np    cp         0.0000
+ 1.0   1     np    cp    nn    h*        -8.0600
+ 1.0   1     c     c     n+    h+       -15.9511
+ 1.0   1     h     c     n+    h+        -9.0674
+ 1.0   1     c     c     c     n+       -41.0718
+ 1.0   1     h     c     c     n+       -18.9263
+ 1.0   1     h     c     n+    c        -14.0443
+ 1.0   1     c     c     n+    c        -18.1594
+ 1.0   1     h     c     c-    o-       -19.4570
+ 1.0   1     c     c     c     c-       -34.6290
+ 1.0   1     c-    c     c     h        -15.6070
+ 1.0   1     c     c     c-    o-       -28.7420
+ 1.0   1     nr    c+    nr    h*        -4.4896
+ 1.0   1     h     c     c     nr       -27.5064
+ 1.0   1     c     c     nr    c+       -28.6245
+ 1.0   1     c     c     nr    h*        -8.8981
+ 1.0   1     h     c     nr    c+        -8.0135
+ 1.0   1     h     c     nr    h*        -9.6278
+ 1.0   1     nr    c+    nr    c        -14.5350
+ 1.1   1     n=    cr    nr    h*        -4.4896
+ 2.0   3     n=1   cr    nr    h*        -4.4896
+ 2.0   3     n=2   cr    nr    h*        -4.4896
+ 1.1   1     h     c     c     n=       -27.5064
+ 2.0   3     h     c     c     n=1      -27.5064
+ 2.0   3     h     c     c     n=2      -27.5064
+ 1.1   1     c     c     n=    cr       -28.6245
+ 2.0   3     c     c     n=1   cr       -28.6245
+ 2.0   3     c     c     n=2   cr       -28.6245
+ 1.1   1     h     c     n=    cr        -8.0135
+ 2.0   3     h     c     n=1   cr        -8.0135
+ 2.0   3     h     c     n=2   cr        -8.0135
+ 1.1   1     nr    cr    n=    c        -14.5350
+ 2.0   3     nr    cr    n=1   c        -14.5350
+ 2.0   3     nr    cr    n=2   c        -14.5350
+ 1.1   1     c     c     c     n=        0.00000
+ 2.0   3     c     c     c     n=1       0.00000
+ 2.0   3     c     c     c     n=2       0.00000
+ 1.3   1     c'    c     n+    h+        0.00000
+ 1.3   4     c*    c     n+    h+        0.00000
+ 1.3   1     n+    c     c'    o'        0.00000
+ 1.3   1     n     c     c     o         0.00000
+ 1.3   1     cp    c     c     n         0.00000
+ 1.3   1     cp    c     c     h         0.00000
+ 1.3   1     c'    c     c     cp        0.00000
+ 1.3   1     c     c     cp    cp        0.00000
+ 1.3   1     c     c     cp    np        0.00000
+ 1.3   1     h     c     cp    np        0.00000
+ 1.3   1     c     cp    cp    nh        0.00000
+ 1.3   1     c     cp    np    cp        0.00000
+ 1.3   1     c-    c     n     c'        0.00000
+ 1.3   1     c-    c     n     h*        0.00000
+ 1.3   1     n     c     c-    o-        0.00000
+ 1.3   1     c-    c     c     cp        0.00000
+ 1.3   1     n+    c     c'    n         0.00000
+ 1.3   1     c'    c     c     c-        0.00000
+ 1.3   1     s     c     c     n         0.00000
+ 1.3   1     c'    c     c     s         0.00000
+ 1.3   1     c-    c     c     n         0.00000
+ 1.3   1     c'    c     c     o         0.00000
+ 1.3   4     c*    c     c     n         0.00000
+ 1.3   4     c*    c     c     c'        0.00000
+
+
+
+
+
+
+
+#end_bond-torsion_3	cff91
+
+> E = (R - R0) * SUM { V(n) * cos[n*phi] }
+
+!                                                      LEFT                                   RIGHT
+!			                 -------------------------------         -------------------------------
+!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
+!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
+ 1.0   1     h     c     c     h          0.2130      0.3120      0.0777
+ 1.0   1     c     c     c     h          0.2486      0.2422     -0.0925          0.0814      0.0591      0.2219
+ 1.0   1     c     c     c     c         -0.0732      0.0000      0.0000
+ 1.0   1     c     c=    c=    c         -0.5916      0.0000     -0.5440
+ 2.0   3     c     c=    c=1   c         -0.5916      0.0000     -0.5440         -0.5916      0.0000     -0.5440
+ 2.0   3     c     c=    c=2   c         -0.5916      0.0000     -0.5440         -0.5916      0.0000     -0.5440
+ 1.0   1     c     c=    c=    h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=    c=1   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=    c=2   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=1   c=    h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=1   c=1   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=1   c=2   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=2   c=    h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=2   c=1   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 2.0   3     c     c=2   c=2   h         -0.2201      0.6770      0.0000          0.5406     -0.1611      0.0000
+ 1.0   1     h     c=    c=    h          0.7129      0.5161      0.0000
+ 2.0   3     h     c=    c=1   h          0.7129      0.5161      0.0000          0.7129      0.5161      0.0000
+ 2.0   3     h     c=    c=2   h          0.7129      0.5161      0.0000          0.7129      0.5161      0.0000
+ 2.0   3     c     c     c=    c=         0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
+ 2.0   3     c     c     c=    c=1        0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
+ 2.0   3     c     c     c=    c=2        0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
+ 2.0   3     c     c     c=1   c=         0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
+ 2.0   3     c     c     c=2   c=         0.1159      0.0000     -0.8513         -0.6486      0.0000     -0.8394
+ 1.0   1     h     c     c=    c=         1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
+ 2.0   3     h     c     c=    c=1        1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
+ 2.0   3     h     c     c=    c=2        1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
+ 2.0   3     h     c     c=1   c=         1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
+ 2.0   3     h     c     c=2   c=         1.9787      0.0000     -0.1805          0.8566      0.0000      0.0811
+ 1.0   1     c     c     c=    h          0.1852      0.0000      0.5906          1.1730      0.0000     -0.0582
+ 2.0   3     c     c     c=1   h          0.1852      0.0000      0.5906          1.1730      0.0000     -0.0582
+ 2.0   3     c     c     c=2   h          0.1852      0.0000      0.5906          1.1730      0.0000     -0.0582
+ 1.0   1     h     c     c=    h          0.2212      0.0000      0.0915          0.5934      0.0000      0.0424
+ 2.0   3     h     c     c=1   h          0.2212      0.0000      0.0915          0.5934      0.0000      0.0424
+ 2.0   3     h     c     c=2   h          0.2212      0.0000      0.0915          0.5934      0.0000      0.0424
+ 1.0   1     c     c     c     c=        -0.6028      0.0000      0.7675          1.0356      0.0000      0.0506
+ 2.0   3     c     c     c     c=1       -0.6028      0.0000      0.7675          1.0356      0.0000      0.0506
+ 2.0   3     c     c     c     c=2       -0.6028      0.0000      0.7675          1.0356      0.0000      0.0506
+ 1.0   1     c=    c     c     h          0.9856      0.0000     -0.0864          0.1954      0.0000     -0.0871
+ 2.0   3     c=1   c     c     h          0.9856      0.0000     -0.0864          0.1954      0.0000     -0.0871
+ 2.0   3     c=2   c     c     h          0.9856      0.0000     -0.0864          0.1954      0.0000     -0.0871
+ 1.0   1     h     c     c=    c          0.2140      0.0000      0.2238          0.7648      0.0000      0.0440
+ 2.0   3     h     c     c=1   c          0.2140      0.0000      0.2238          0.7648      0.0000      0.0440
+ 2.0   3     h     c     c=2   c          0.2140      0.0000      0.2238          0.7648      0.0000      0.0440
+ 1.0   1     c     c     c=    c          0.5103      0.0000      0.4852          0.6079      0.0000      0.1720
+ 2.0   3     c     c     c=1   c          0.5103      0.0000      0.4852          0.6079      0.0000      0.1720
+ 2.0   3     c     c     c=2   c          0.5103      0.0000      0.4852          0.6079      0.0000      0.1720
+ 1.0   1     c=    c     c=    c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=    c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=    c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=1   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=1   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=1   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=2   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=2   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=    c     c=2   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=    c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=    c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=    c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=1   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=1   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=1   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=2   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=2   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=1   c     c=2   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=    c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=    c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=    c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=1   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=1   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=1   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=2   c=         0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=2   c=1        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 2.0   3     c=2   c     c=2   c=2        0.0690      0.0000     -0.7138         -1.0108      0.0000     -0.0830
+ 1.0   1     c=    c     c=    h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
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+ 2.0   3     c=    c     c=1   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
+ 2.0   3     c=1   c     c=1   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
+ 2.0   3     c=2   c     c=1   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
+ 2.0   3     c=    c     c=2   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
+ 2.0   3     c=1   c     c=2   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
+ 2.0   3     c=2   c     c=2   h          0.9447      0.0000      0.5852          0.3580      0.0000      0.3431
+ 1.0   1     c=    c     c     c=         1.0166      0.0000      0.0446
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+ 2.0   3     c=1   c     c     c=1        1.0166      0.0000      0.0446
+ 2.0   3     c=2   c     c     c=2        1.0166      0.0000      0.0446
+ 2.0   3     c=1   c     c     c=2        1.0166      0.0000      0.0446          1.0166      0.0000      0.0446
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+ 1.0   1     h     c     c     na         0.1960      0.7056      0.1120          0.1022      0.2090      0.6433
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+ 1.0   1     c     c     c     s         -0.1586     -0.7244     -0.2608         -0.7991     -0.9590      0.5855
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+ 1.0   1     c     c     nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.0   1     h     c     nr    c+         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.0   1     h     c     nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.0   1     nr    c+    nr    c          0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.1   1     n=    cr    nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     n=1   cr    nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     n=2   cr    nr    h*         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.1   1     h     c     c     n=         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     h     c     c     n=1        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     h     c     c     n=2        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.1   1     c     c     n=    cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     c     c     n=1   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     c     c     n=2   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.1   1     c     c     c     n=         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     c     c     c     n=1        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     c     c     c     n=2        0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.1   1     h     c     n=    cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     h     c     n=1   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     h     c     n=2   cr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.1   1     c     n=    cr    nr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     c     n=1   cr    nr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 2.0   3     c     n=2   cr    nr         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   4     c*    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n+    c     c'    o'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n     c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     cp    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     cp    c     c     h         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     c     cp    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     h     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     cp    cp    nh        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     cp    np    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     n     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     n     h*        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n     c     c-    o-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n+    c     c'    n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     c-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     s     c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     s         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   4     c*    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   4     c*    c     c     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+
+
+
+#middle_bond-torsion_3	cff91
+
+> E = (R - R0) * 
+>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
+
+!Ver  Ref     I     J     K     L	   F(1)        F(2)        F(3)
+!---- ---    ----  ----  ----  ----     --------     -------     -------
+ 1.0   1     h     c     c     h        -14.2610     -0.5322     -0.4864
+ 1.0   1     c     c     c     h        -14.8790     -3.6581     -0.3138
+ 1.0   1     c     c     c     c        -17.7870     -7.1877      0.0000
+ 1.0   1     c     c=    c=    c         -0.1899      5.5768      0.0000
+ 2.0   3     c     c=    c=1   c         -0.1899      5.5768      0.0000
+ 2.0   3     c     c=    c=2   c         -0.1899      5.5768      0.0000
+ 1.0   1     c     c=    c=    h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=    c=1   h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=    c=2   h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=1   c=    h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=1   c=1   h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=1   c=2   h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=2   c=    h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=2   c=1   h          1.1220      6.0669      0.0000
+ 2.0   3     c     c=2   c=2   h          1.1220      6.0669      0.0000
+ 1.0   1     h     c=    c=    h          0.8558      6.3911      0.0000
+ 2.0   3     h     c=    c=1   h          0.8558      6.3911      0.0000
+ 2.0   3     h     c=    c=2   h          0.8558      6.3911      0.0000
+ 1.0   1     c     c     c=    c=        -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=1   c=        -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=2   c=        -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=    c=1       -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=1   c=1       -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=2   c=1       -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=    c=2       -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=1   c=2       -2.1444      0.0000     -0.1038
+ 2.0   3     c     c     c=2   c=2       -2.1444      0.0000     -0.1038
+ 1.0   1     h     c     c=    c=        -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=1   c=        -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=2   c=        -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=    c=1       -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=1   c=1       -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=2   c=1       -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=    c=2       -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=1   c=2       -1.5727      0.0000      0.6565
+ 2.0   3     h     c     c=2   c=2       -1.5727      0.0000      0.6565
+ 1.0   1     c     c     c=    h          1.2814      0.0000     -1.1022
+ 2.0   3     c     c     c=1   h          1.2814      0.0000     -1.1022
+ 2.0   3     c     c     c=2   h          1.2814      0.0000     -1.1022
+ 1.0   1     h     c     c=    h          1.8730      0.0000     -0.3702
+ 2.0   3     h     c     c=1   h          1.8730      0.0000     -0.3702
+ 2.0   3     h     c     c=2   h          1.8730      0.0000     -0.3702
+ 1.0   1     c     c     c     c=        -2.2408      0.0000     -5.4870
+ 2.0   3     c     c     c     c=1       -2.2408      0.0000     -5.4870
+ 2.0   3     c     c     c     c=2       -2.2408      0.0000     -5.4870
+ 1.0   1     c=    c     c     h         -5.0113      0.0000      0.5895
+ 2.0   3     c=1   c     c     h         -5.0113      0.0000      0.5895
+ 2.0   3     c=2   c     c     h         -5.0113      0.0000      0.5895
+ 1.0   1     h     c     c=    c          1.8427      0.0000     -0.2743
+ 2.0   3     h     c     c=1   c          1.8427      0.0000     -0.2743
+ 2.0   3     h     c     c=2   c          1.8427      0.0000     -0.2743
+ 1.0   1     c     c     c=    c          0.5332      0.0000     -3.2287
+ 2.0   3     c     c     c=1   c          0.5332      0.0000     -3.2287
+ 2.0   3     c     c     c=2   c          0.5332      0.0000     -3.2287
+ 1.0   1     c=    c     c=    c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=1   c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=2   c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=    c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=1   c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=2   c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=    c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=1   c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=    c     c=2   c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=    c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=1   c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=2   c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=    c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=1   c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=2   c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=    c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=1   c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=1   c     c=2   c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=    c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=1   c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=2   c=        -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=    c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=1   c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=2   c=1       -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=    c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=1   c=2       -1.6681      0.0000     -0.9939
+ 2.0   3     c=2   c     c=2   c=2       -1.6681      0.0000     -0.9939
+ 1.0   1     c=    c     c=    h          2.9454      0.0000     -0.2084
+ 2.0   3     c=    c     c=1   h          2.9454      0.0000     -0.2084
+ 2.0   3     c=    c     c=2   h          2.9454      0.0000     -0.2084
+ 2.0   3     c=1   c     c=    h          2.9454      0.0000     -0.2084
+ 2.0   3     c=1   c     c=1   h          2.9454      0.0000     -0.2084
+ 2.0   3     c=1   c     c=2   h          2.9454      0.0000     -0.2084
+ 2.0   3     c=2   c     c=    h          2.9454      0.0000     -0.2084
+ 2.0   3     c=2   c     c=1   h          2.9454      0.0000     -0.2084
+ 2.0   3     c=2   c     c=2   h          2.9454      0.0000     -0.2084
+ 1.0   1     c=    c     c     c=        -0.3546      0.0000      0.0483
+ 2.0   3     c=1   c     c     c=        -0.3546      0.0000      0.0483
+ 2.0   3     c=2   c     c     c=        -0.3546      0.0000      0.0483
+ 2.0   3     c=1   c     c     c=1       -0.3546      0.0000      0.0483
+ 2.0   3     c=2   c     c     c=2       -0.3546      0.0000      0.0483
+ 2.0   3     c=1   c     c     c=2       -0.3546      0.0000      0.0483
+ 1.0   1     h     c     o     c         -6.8007     -4.6546     -1.4101
+ 1.0   1     c     c     o     c         -5.9288     -2.7007     -0.3175
+ 1.0   1     h     c     c     o        -16.7975     -1.2296     -0.2750
+ 1.0   1     c     c     c     o        -21.8842     -7.6764     -0.6868
+ 1.0   1     o     c     c     o        -17.2585     -3.6157     -0.8364
+ 1.0   1     h     c     o     h*         0.0000      0.9241     -0.5889
+ 1.0   1     c     c     o     h*         1.2472      0.0000      0.7485
+ 1.0   1     h     c     na    c         -6.4529     -6.8122     -1.1632
+ 1.0   1     h     c     na    h*        -3.4611      1.6996     -0.6007
+ 1.0   1     c     c     na    h*        -2.2208      0.5479     -0.3527
+ 1.0   1     c     c     na    c         -8.0036     -7.7321     -3.0640
+ 1.0   1     h     c     c     na       -10.4959     -0.7647     -0.0545
+ 1.0   1     c     c     c     na       -15.4174     -7.3055     -1.0749
+ 1.0   1     na    c     c     na        -3.3497      1.0143     -3.0062
+ 1.0   1     c     c     s     h          0.5020     -1.0204     -0.9177
+ 1.0   1     h     c     s     h         -0.3729      0.5373     -0.7035
+ 1.0   1     s     c     c     s          1.7001     -3.3479     -0.8067
+ 1.0   1     h     c     c     s         -5.7537     -2.0104      0.2813
+ 1.0   1     c     c     s     c         -2.5172     -2.0107     -2.8547
+ 1.0   1     h     c     s     c         -0.6955     -2.9427     -1.2372
+ 1.0   1     c     s     s     c         -0.2540     -4.3405     -0.5273
+ 1.0   1     c     c     s     s         -0.3126     -0.7601     -0.9170
+ 1.0   1     h     c     s     s         -0.2656     -2.0225     -0.6959
+ 1.0   1     s     c     s     c          1.0855     -2.3500      0.7030
+ 1.0   1     c     c     c     s         -4.2593     -5.6468     -3.3835
+ 1.0   1     c     s     s     h         -0.3517     -5.2531     -0.0775
+ 1.0   1     h     s     s     h         -0.7575     -5.2517     -0.6380
+ 1.0   1     s     c     s     h          0.4519     -0.5196      0.2959
+ 1.0   4     c     c     c     c*       -11.4432     -4.0489     -1.6027
+ 1.0   4     c*    c     c     h        -10.0179     -2.8145      0.1665
+ 1.0   4     c     c     c*    h        -21.9419     -7.2083     -2.8155
+ 1.0   4     c     c     c*    o'       -24.0688     11.6419     -2.4192
+ 1.0   4     h     c     c*    h        -15.5201     -4.9674      0.8183
+ 1.0   4     h     c     c*    o'       -17.9965      9.9861      1.0989
+ 1.0   4     c     c     c*    c        -23.1690     -7.7081     -2.7448
+ 1.0   4     h     c     c*    c        -16.9266     -6.1382      0.9282
+ 1.0   4     c*    c     c     c*        -1.9504     -1.9061      1.9001
+ 1.0   4     h     c     c*    o        -13.7686     -2.5959      1.1934
+ 1.0   4     o'    c*    o     h*         5.2742      3.3850     -7.9263
+ 1.0   4     c     c*    o     h*         2.1452      0.5482     -2.3693
+ 1.0   4     o     c     c*    o'        -5.3484      7.4360     -6.7454
+ 1.0   4     o'    c*    o     c          0.4552      7.3091      0.2842
+ 1.0   4     h     c     o     c*         7.7147      4.2557     -1.0118
+ 1.0   4     c     c*    o     c          1.3445      3.5515     -4.9202
+ 1.0   4     c     c     c*    o        -17.3280     -5.7900     -3.2114
+ 1.0   4     c     c     o     c*         9.9416      2.6421      2.2333
+ 1.0   4     h     c*    o     c          0.1687      3.5065     -2.0722
+ 1.0   4     c*    c     o     c*         0.2579      3.9647      2.0421
+ 1.0   4     o     c     c*    h         -0.5846      2.8755      3.8323
+ 1.0   4     h     c*    o     h*        -1.8538      2.5766     -0.6194
+ 1.0   4     c*    c     c     o        -13.0271     -8.7622     -5.6084
+ 1.0   1     o'    c'    n     c         -8.8301     14.3079     -1.7716
+ 1.0   1     o'    c'    n     h*        -0.9084      6.1447     -0.4852
+ 1.0   1     c     c'    n     c         -9.2512      3.4093     -2.8365
+ 1.0   1     c     c'    n     h*        -0.5298      4.7356     -1.0637
+ 1.0   1     h     c     c'    o'         0.2359      0.9139      0.9594
+ 1.0   1     h     c     c'    n          0.2296     -0.4149      0.8003
+ 1.0   1     c'    c     n     c'        -4.7439     -5.1049     -5.4294
+ 1.0   1     c     c     n     c'        -3.9501     -0.4002     -0.6798
+ 1.0   1     h     c     n     c'        -0.6899     -2.2646      1.1579
+ 1.0   1     c'    c     n     h*        -1.4517      4.0426     -0.5276
+ 1.0   1     c     c     n     h*        -3.5406     -3.3866      0.0352
+ 1.0   1     h     c     n     h*        -1.1752      2.8058      0.8083
+ 1.0   1     n     c     c'    o'        -4.5035      4.8982      0.4274
+ 1.0   1     n     c     c'    n         -4.3657     -2.2332     -5.4979
+ 1.0   1     c     c     c'    o'         0.3388     -0.1096      0.1219
+ 1.0   1     c     c     c'    n         -2.0061     -1.5432      1.9095
+ 1.0   1     h     c     c     n         -4.1028     -0.5941     -0.0470
+ 1.0   1     c'    c     c     h         -3.5039      1.2458     -0.7610
+ 1.0   1     h     c'    n     c        -11.7253      3.2050     -3.0119
+ 1.0   1     h     c'    n     h*        -0.9656      5.2038     -2.3087
+ 1.0   1     c     c     c     n         -4.2324     -3.3023     -1.3244
+ 1.0   1     c     c     c     c'        -1.5945      0.2267     -0.6911
+ 1.0   1     c     c     n     c         -4.7070     -1.0555     -2.9844
+ 1.0   1     h     c     n     c         -2.2930      0.3254      0.9658
+ 1.0   1     c'    c     c     c'         1.4759      0.5852     -0.1863
+ 1.0   1     c'    c     c     n         -1.2216     -4.0706     -3.3973
+ 1.0   1     c'    c     n     c          1.2610     -3.5631     -3.0902
+ 1.0   1     n     c'    n     h*        -1.2443     -4.4363      2.2089
+ 1.0   1     o'    c'    n     c'        -0.1118     -1.1990      0.6784
+ 1.0   1     h     c'    n     c'        -0.4825     -0.0591     -0.8262
+ 1.0   1     cp    cp    cp    cp        27.5989     -2.3120      0.0000
+ 1.0   1     cp    cp    cp    h          0.0000     -1.1521      0.0000
+ 1.0   1     h     cp    cp    h          0.0000      4.8228      0.0000
+ 1.0   1     cp    cp    np    cp         0.0000      6.8193      0.0000
+ 1.0   1     h     cp    np    cp         0.0000      5.5902      0.0000
+ 1.0   1     cp    cp    cp    np         0.0000     11.1878      0.0000
+ 1.0   1     h     cp    cp    np         0.0000      8.6527      0.0000
+ 1.0   1     np    cp    np    cp         0.0000      3.5336      0.0000
+ 1.0   1     np    cp    cp    np         0.0000      1.2134      0.0000
+ 1.0   1     cp    np    np    cp         0.0000     13.3902      0.0000
+ 1.0   1     cp    cp    np    np         0.0000      6.2778      0.0000
+ 1.0   1     h     cp    np    np         0.0000      6.1422      0.0000
+ 1.0   1     cp    cp    nh    h*         0.0000      4.9809      0.0000
+ 1.1   1     cp    cp    nh    hi         0.0000      4.9809      0.0000
+ 1.0   1     h     cp    nh    h*         0.0000      4.1961      0.0000
+ 1.1   1     h     cp    nh    hi         0.0000      4.1961      0.0000
+ 1.0   1     cp    cp    nh    cp       -16.9541      6.1871      0.0000
+ 1.0   1     h     cp    nh    cp         0.0000      1.1896      0.0000
+ 1.0   1     cp    cp    cp    nh        26.8015      0.9613      0.0000
+ 1.0   1     h     cp    cp    nh         0.0000      6.3385      0.0000
+ 1.0   1     np    cp    nh    cp         0.0000     21.5895      0.0000
+ 1.0   1     np    cp    nh    h*         0.0000      0.1319      0.0000
+ 1.1   1     np    cp    nh    hi         0.0000      0.1319      0.0000
+ 1.0   1     nh    cp    np    cp         0.0000     27.4546      0.0000
+ 1.0   1     nh    cp    cp    np         0.0000     12.7701      0.0000
+ 1.0   1     cp    nh    np    cp         0.0000      3.9201      0.0000
+ 1.0   1     h*    nh    np    cp         0.0000     10.0181      0.0000
+ 1.1   1     hi    nh    np    cp         0.0000     10.0181      0.0000
+ 1.0   1     cp    cp    nh    np         0.0000      4.1700      0.0000
+ 1.0   1     h     cp    nh    np         0.0000     -1.5328      0.0000
+ 1.0   1     cp    cp    np    nh         0.0000     40.5311      0.0000
+ 1.0   1     h     cp    np    nh         0.0000     16.9791      0.0000
+ 1.0   1     cp    cp    op    cp         0.0000     42.2966      0.0000
+ 1.0   1     h     cp    op    cp         0.0000      3.1100      0.0000
+ 1.0   1     cp    cp    cp    op         0.0000     26.4272      0.0000
+ 1.0   1     h     cp    cp    op         0.0000      5.2006      0.0000
+ 1.0   1     np    cp    op    cp         0.0000     32.4564      0.0000
+ 1.0   1     op    cp    np    cp         0.0000     32.9586      0.0000
+ 1.0   1     np    cp    cp    op         0.0000     -0.4207      0.0000
+ 1.0   1     op    cp    np    np         0.0000     16.6039      0.0000
+ 1.0   1     cp    cp    sp    cp         0.0000     46.3218      0.0000
+ 1.0   1     h     cp    sp    cp         0.0000      1.5349      0.0000
+ 1.0   1     cp    cp    cp    sp         0.0000     13.4627      0.0000
+ 1.0   1     h     cp    cp    sp         0.0000      8.4859      0.0000
+ 1.0   1     np    cp    sp    cp         0.0000     54.8848      0.0000
+ 1.0   1     sp    cp    np    cp         0.0000     -0.0974      0.0000
+ 1.0   1     np    cp    cp    sp         0.0000    -10.5789      0.0000
+ 1.0   1     sp    cp    np    np         0.0000    -13.8045      0.0000
+ 1.0   1     nh    cp    nh    cp         0.0000     29.4327      0.0000
+ 1.0   1     nh    cp    nh    h*         0.0000      2.6467      0.0000
+ 1.1   1     nh    cp    nh    hi         0.0000      2.6467      0.0000
+ 1.0   1     nh    cp    cp    nh         0.0000     36.5009      0.0000
+ 1.0   1     cp    cp    cp    o          0.0000      4.8255      0.0000
+ 1.0   1     h     cp    cp    o          0.0000      5.5432      0.0000
+ 1.0   1     cp    cp    o     h*         1.1580      3.2697      3.5132
+ 1.0   1     c     cp    cp    cp         0.0000      9.1792      0.0000
+ 1.0   1     c     cp    cp    h          0.0000      3.9421      0.0000
+ 1.0   1     h     c     cp    cp        -5.5679      1.4083      0.3010
+ 1.0   1     cp    cp    cp    nn         0.0000     -0.5693      0.0000
+ 1.0   1     h     cp    cp    nn         0.0000      2.2883      0.0000
+ 1.0   1     cp    cp    nn    h*         0.0000      3.2085      0.0000
+ 1.0   1     nn    cp    np    cp         0.0000      1.2696      0.0000
+ 1.0   1     np    cp    nn    h*         0.0000      3.3310      0.0000
+ 1.0   1     c     c     n+    h+        -0.5922     -1.2262      0.4264
+ 1.0   1     h     c     n+    h+        -0.6980      0.8910     -0.1895
+ 1.0   1     c     c     c     n+        -8.4467     -6.1110     -2.7141
+ 1.0   1     h     c     c     n+        -9.8826     -3.7138     -0.1022
+ 1.0   1     h     c     n+    c          0.7630      2.6303     -2.5974
+ 1.0   1     c     c     n+    c          6.2579     -5.0818      6.0511
+ 1.0   1     h     c     c-    o-        -5.7009      0.7758     -0.4090
+ 1.0   1     c     c     c     c-       -15.9260     -5.9318     -2.5361
+ 1.0   1     c-    c     c     h        -13.6420     -0.8843      0.2118
+ 1.0   1     c     c     c-    o-         0.6798      0.9388     -1.8478
+ 1.0   1     nr    c+    nr    h*         1.5296      4.9027      1.1466
+ 1.0   1     h     c     c     nr        -3.5152     -2.2975     -1.2765
+ 1.0   1     c     c     nr    c+        -1.4041      0.0273      3.4079
+ 1.0   1     c     c     nr    h*        -2.3795      2.5294     -0.7295
+ 1.0   1     h     c     nr    c+         5.1711      0.3481     -1.7808
+ 1.0   1     h     c     nr    h*        -0.4138     -2.8616      0.0071
+ 1.0   1     nr    c+    nr    c         -0.1366      8.6368     -3.9926
+ 1.1   1     n=    cr    nr    h*         1.5296      4.9027      1.1466
+ 2.0   3     n=1   cr    nr    h*         1.5296      4.9027      1.1466
+ 2.0   3     n=2   cr    nr    h*         1.5296      4.9027      1.1466
+ 1.1   1     h     c     c     n=        -3.5152     -2.2975     -1.2765
+ 2.0   3     h     c     c     n=1       -3.5152     -2.2975     -1.2765
+ 2.0   3     h     c     c     n=2       -3.5152     -2.2975     -1.2765
+ 1.1   1     c     c     n=    cr        -1.4041      0.0273      3.4079
+ 2.0   3     c     c     n=1   cr        -1.4041      0.0273      3.4079
+ 2.0   3     c     c     n=2   cr        -1.4041      0.0273      3.4079
+ 1.1   1     c     c     c     n=         0.0000      0.0000      0.0000
+ 2.0   3     c     c     c     n=1        0.0000      0.0000      0.0000
+ 2.0   3     c     c     c     n=2        0.0000      0.0000      0.0000
+ 1.1   1     h     c     n=    c=         5.1711      0.3481     -1.7808
+ 2.0   3     h     c     n=1   c=         5.1711      0.3481     -1.7808
+ 2.0   3     h     c     n=2   c=         5.1711      0.3481     -1.7808
+ 1.1   1     nr    cr    n=    c         -0.1366      8.6368     -3.9926
+ 2.0   3     nr    cr    n=1   c         -0.1366      8.6368     -3.9926
+ 2.0   3     nr    cr    n=2   c         -0.1366      8.6368     -3.9926
+ 1.3   1     c'    c     n+    h+        0.00000      0.0000      0.0000
+ 1.3   4     c*    c     n+    h+        0.00000      0.0000      0.0000
+ 1.3   1     n+    c     c'    o'        0.00000      0.0000      0.0000
+ 1.3   1     n     c     c     o         0.00000      0.0000      0.0000
+ 1.3   1     cp    c     c     n         0.00000      0.0000      0.0000
+ 1.3   1     cp    c     c     h         0.00000      0.0000      0.0000
+ 1.3   1     c'    c     c     cp        0.00000      0.0000      0.0000
+ 1.3   1     c     c     cp    cp        0.00000      0.0000      0.0000
+ 1.3   1     c     c     cp    np        0.00000      0.0000      0.0000
+ 1.3   1     h     c     cp    np        0.00000      0.0000      0.0000
+ 1.3   1     c     cp    cp    nh        0.00000      0.0000      0.0000
+ 1.3   1     c     cp    np    cp        0.00000      0.0000      0.0000
+ 1.3   1     c-    c     n     c'        0.00000      0.0000      0.0000
+ 1.3   1     c-    c     n     h*        0.00000      0.0000      0.0000
+ 1.3   1     n     c     c-    o-        0.00000      0.0000      0.0000
+ 1.3   1     c-    c     c     cp        0.00000      0.0000      0.0000
+ 1.3   1     n+    c     c'    n         0.00000      0.0000      0.0000
+ 1.3   1     c'    c     c     c-        0.00000      0.0000      0.0000
+ 1.3   1     s     c     c     n         0.00000      0.0000      0.0000
+ 1.3   1     c'    c     c     s         0.00000      0.0000      0.0000
+ 1.3   1     c-    c     c     n         0.00000      0.0000      0.0000
+ 1.3   1     c'    c     c     o         0.00000      0.0000      0.0000
+ 1.3   4     c*    c     c     n         0.00000      0.0000      0.0000
+ 1.3   4     c*    c     c     c'        0.00000      0.0000      0.0000
+
+
+#angle-torsion_3	cff91
+
+> E = (Theta - Theta0) * 
+>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
+
+!                                                      LEFT                                   RIGHT
+!                                        -------------------------------         -------------------------------
+!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
+!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
+ 1.0   1     h     c     c     h         -0.8085      0.5569     -0.2466
+ 1.0   1     c     c     c     h         -0.2454      0.0000     -0.1136          0.3113      0.4516     -0.1988
+ 1.0   1     c     c     c     c          0.3886     -0.3139      0.1389
+ 1.0   1     c     c=    c=    c         -4.3970      2.5810      0.0000
+ 2.0   3     c     c=    c=1   c         -4.3970      2.5810      0.0000         -4.3970      2.5810      0.0000
+ 2.0   3     c     c=    c=2   c         -4.3970      2.5810      0.0000         -4.3970      2.5810      0.0000
+ 1.0   1     c     c=    c=    h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=    c=1   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=    c=2   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=1   c=    h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=1   c=1   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=1   c=2   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=2   c=    h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=2   c=1   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 2.0   3     c     c=2   c=2   h         -5.4082      1.4731      0.0000         -1.5176      3.7112      0.0000
+ 1.0   1     h     c=    c=    h         -1.8911      3.2540      0.0000
+ 2.0   3     h     c=    c=1   h         -1.8911      3.2540      0.0000         -1.8911      3.2540      0.0000
+ 2.0   3     h     c=    c=2   h         -1.8911      3.2540      0.0000         -1.8911      3.2540      0.0000
+ 1.0   1     c     c     c=    c=        -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=1   c=        -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=2   c=        -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=    c=1       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=1   c=1       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=2   c=1       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=    c=2       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=1   c=2       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 2.0   3     c     c     c=2   c=2       -0.2409      0.0000      0.3870         -0.1646      0.0000      0.0000
+ 1.0   1     h     c     c=    c=         1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=1   c=         1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=2   c=         1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=    c=1        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=1   c=1        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=2   c=1        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=    c=2        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=1   c=2        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 2.0   3     h     c     c=2   c=2        1.5982      0.0000      0.0000         -1.8873      0.0000      0.0000
+ 1.0   1     c     c     c=    h          0.5311      0.0000      0.0000         -0.9172      0.0000      0.0000
+ 2.0   3     c     c     c=1   h          0.5311      0.0000      0.0000         -0.9172      0.0000      0.0000
+ 2.0   3     c     c     c=2   h          0.5311      0.0000      0.0000         -0.9172      0.0000      0.0000
+ 1.0   1     h     c     c=    h          1.9061      0.0000      0.0000         -0.0677      0.0000      0.0000
+ 2.0   3     h     c     c=1   h          1.9061      0.0000      0.0000         -0.0677      0.0000      0.0000
+ 2.0   3     h     c     c=2   h          1.9061      0.0000      0.0000         -0.0677      0.0000      0.0000
+ 1.0   1     c     c     c     c=         2.4027      0.0000      0.0000          1.1559      0.0000     -1.2900
+ 2.0   3     c     c     c     c=1        2.4027      0.0000      0.0000          1.1559      0.0000     -1.2900
+ 2.0   3     c     c     c     c=2        2.4027      0.0000      0.0000          1.1559      0.0000     -1.2900
+ 1.0   1     c=    c     c     h          0.6083      0.0000      0.0000         -0.8714      0.0000      0.0000
+ 2.0   3     c=1   c     c     h          0.6083      0.0000      0.0000         -0.8714      0.0000      0.0000
+ 2.0   3     c=2   c     c     h          0.6083      0.0000      0.0000         -0.8714      0.0000      0.0000
+ 1.0   1     h     c     c=    c          0.9753      0.0000      0.0000          0.7525      0.0000      0.0000
+ 2.0   3     h     c     c=1   c          0.9753      0.0000      0.0000          0.7525      0.0000      0.0000
+ 2.0   3     h     c     c=2   c          0.9753      0.0000      0.0000          0.7525      0.0000      0.0000
+ 1.0   1     c     c     c=    c          2.0729      0.0000      0.0000         -1.9373      0.0000      0.0000
+ 2.0   3     c     c     c=1   c          2.0729      0.0000      0.0000         -1.9373      0.0000      0.0000
+ 2.0   3     c     c     c=2   c          2.0729      0.0000      0.0000         -1.9373      0.0000      0.0000
+ 1.0   1     c=    c     c=    c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=1   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=2   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=    c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=1   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=2   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=    c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=1   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=    c     c=2   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=    c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=1   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=2   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=    c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=1   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=2   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=    c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=1   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=1   c     c=2   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=    c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=1   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=2   c=         1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=    c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=1   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=2   c=1        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=    c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=1   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 2.0   3     c=2   c     c=2   c=2        1.3509      0.0000     -0.8600         -0.2444      0.0000      1.2900
+ 1.0   1     c=    c     c=    h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=    c     c=1   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=    c     c=2   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=1   c     c=    h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=1   c     c=1   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=1   c     c=2   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=2   c     c=    h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=2   c     c=1   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 2.0   3     c=2   c     c=2   h          4.0231      0.0000      0.0000          0.1654      0.0000      0.0000
+ 1.0   1     c=    c     c     c=        -0.4053      0.0000      0.4300
+ 2.0   3     c=1   c     c     c=        -0.4053      0.0000      0.4300         -0.4053      0.0000      0.4300
+ 2.0   3     c=2   c     c     c=        -0.4053      0.0000      0.4300         -0.4053      0.0000      0.4300
+ 2.0   3     c=1   c     c     c=1       -0.4053      0.0000      0.4300
+ 2.0   3     c=2   c     c     c=2       -0.4053      0.0000      0.4300
+ 2.0   3     c=1   c     c     c=2       -0.4053      0.0000      0.4300         -0.4053      0.0000      0.4300
+ 1.0   1     h     c     o     c         -1.8234      1.6393      0.5144         -0.7777      0.4340     -0.6653
+ 1.0   1     c     c     o     c         -2.7466      1.4877     -0.8955          0.5676      0.9450      0.0703
+ 1.0   1     h     c     c     o          2.3668      2.4920     -1.0122         -0.1892      0.4918      0.7273
+ 1.0   1     c     c     c     o          0.5623     -0.3041     -0.4015          0.9672     -0.7566     -1.2331
+ 1.0   1     o     c     c     o          0.5511      0.9737     -0.6673
+ 1.0   1     h     c     o     h*        -3.4060      1.6396      0.0737          0.0000     -0.2810     -0.5944
+ 1.0   1     c     c     o     h*        -3.5903      2.5225      0.4888          0.8726     -0.3577      0.3888
+ 1.0   1     h     c     na    c         -2.6321      0.9353     -0.8398         -1.3582      0.1465     -0.5729
+ 1.0   1     h     c     na    h*        -3.9582      2.0063      0.3213         -0.4294     -0.4442     -0.6141
+ 1.0   1     c     c     na    h*        -3.3430      4.4558     -0.0346          0.2873     -0.8072     -0.0960
+ 1.0   1     c     c     na    c         -2.7883      1.5193      1.4796          1.2031      1.3645     -0.7071
+ 1.0   1     h     c     c     na         0.5111      1.6328     -1.0155         -1.1075      0.2820      0.8318
+ 1.0   1     c     c     c     na        -1.9225     -1.3450      0.2210          2.0125      0.9440     -2.7612
+ 1.0   1     na    c     c     na         1.3673      0.4528     -2.7700
+ 1.0   1     c     c     s     h         -0.6045      3.8941      0.8885          1.0193     -0.6016      0.2097
+ 1.0   1     h     c     s     h         -2.2533      2.6948     -0.1723          1.4340     -0.1915     -0.2611
+ 1.0   1     s     c     c     s         -5.0565     -0.6355      0.6015
+ 1.0   1     h     c     c     s         -2.0382      0.2102     -0.9023          0.3322     -0.0519     -0.3553
+ 1.0   1     c     c     s     c          5.1289      2.0927     -2.4004         -4.5489      0.0886      0.6237
+ 1.0   1     h     c     s     c          0.5962      3.3479      0.2265         -1.0888     -0.2000     -0.0909
+ 1.0   1     c     s     s     c         -5.9573      3.1622     -1.3506
+ 1.0   1     c     c     s     s         -0.8964      3.3999     -0.2082         -5.9560      6.3297     -4.2261
+ 1.0   1     h     c     s     s         -3.5098      2.3035     -0.5033         -0.2723      0.8581     -0.4014
+ 1.0   1     s     c     s     c         -0.8600      0.8600      0.8600         -6.9151     -2.3017      1.1372
+ 1.0   1     c     c     c     s         -2.0927     -0.1498     -1.7848          1.1179      0.3638      0.9423
+ 1.0   1     c     s     s     h         -2.6305      6.8180     -0.0319         -1.4706      3.8645      0.0227
+ 1.0   1     h     s     s     h         -2.7059      3.6628     -0.2319
+ 1.0   1     s     c     s     h         -0.8600      1.2900      1.2900          2.3096     -1.2955     -0.1262
+ 1.0   4     c     c     c     c*        -0.7456     -0.9583      0.8454         -2.5845     -1.2743      1.7141
+ 1.0   4     c*    c     c     h         -1.6930     -0.6252     -0.2148          0.0492      0.7162     -0.2277
+ 1.0   4     c     c     c*    h         10.6088     -1.1324     -0.0338          1.1057      0.2554     -0.3863
+ 1.0   4     c     c     c*    o'        11.5375     -0.4216     -0.0784          0.6781      1.4473     -0.1388
+ 1.0   4     h     c     c*    h         12.6652     -1.0089     -0.0067         -0.5230      0.4954     -0.0989
+ 1.0   4     h     c     c*    o'        14.4728      0.3339      0.0800         -2.0667      0.9622     -0.2932
+ 1.0   4     c     c     c*    c         11.8711      0.4675     -0.9932          3.3047      1.6116      0.6520
+ 1.0   4     h     c     c*    c         13.8143      0.1133      0.1601          1.8624      0.6555      0.1809
+ 1.0   4     c*    c     c     c*        -1.2721      1.3999      2.1186
+ 1.0   4     h     c     c*    o         13.2959      0.8005     -0.0071         -0.0241      1.4427      0.1212
+ 1.0   4     o'    c*    o     h*        -4.2614     -2.1352     -1.7658         -0.4555      0.2043     -1.0606
+ 1.0   4     c     c*    o     h*        -1.5224     -1.2931     -0.1378          2.2044      0.2483     -1.9797
+ 1.0   4     o     c     c*    o'         1.1337     -1.1729      1.3341          0.9678     -0.1998     -0.3288
+ 1.0   4     o'    c*    o     c          5.9732      2.7261      1.9052          2.3573      1.0059     -0.0327
+ 1.0   4     h     c     o     c*        -0.4990      2.8061     -0.0401         -0.3142     -0.8699      0.0971
+ 1.0   4     c     c*    o     c          0.9701     -2.5169      1.7195          0.8831     -0.8203      0.2405
+ 1.0   4     c     c     c*    o         10.6972      2.7324     -1.1886          5.2514      1.9751      0.1040
+ 1.0   4     c     c     o     c*        -0.4620      1.4492     -0.6765         -0.0890     -0.9159      0.7229
+ 1.0   4     h     c*    o     c          3.4954     -3.1904      0.4900         -0.2532      0.4695      0.8187
+ 1.0   4     c*    c     o     c*        -0.3879      0.1303      0.0515          0.6985     -0.4001     -0.4257
+ 1.0   4     o     c     c*    h         -0.1859      0.8282     -0.3060          0.4929     -0.3498     -0.2581
+ 1.0   4     h     c*    o     h*        -0.8264     -1.1986     -1.0607          0.0916      0.8164     -1.3148
+ 1.0   4     c*    c     c     o         -1.5208     -0.2517     -1.4935          0.1954      2.8739      0.2244
+ 1.0   1     o'    c'    n     c          4.4466      4.0317      1.7129          7.4427      2.1505     -0.2206
+ 1.0   1     o'    c'    n     h*        -2.6238      0.3606      0.5474          2.3848      0.7030      0.1399
+ 1.0   1     c     c'    n     c          4.2133      2.9302      3.2903          5.9160      1.7856      0.4052
+ 1.0   1     c     c'    n     h*        -2.2134      1.2909      0.9726          1.9306      0.2105      0.0557
+ 1.0   1     h     c     c'    o'         9.1299     -0.4847      0.3582         -1.4946      0.7308     -0.2083
+ 1.0   1     h     c     c'    n          7.0950      0.0075      0.6910          2.0013      0.5068      0.8406
+ 1.0   1     c'    c     n     c'         4.7811      1.8407      1.2990         -2.4085      0.8761     -1.1066
+ 1.0   1     c     c     n     c'        -0.7555      0.0564      1.2177         -1.5230      1.1296      0.7167
+ 1.0   1     h     c     n     c'        -1.5157      2.0781      0.5364          0.0372     -0.3418     -0.0775
+ 1.0   1     c'    c     n     h*        -3.6735      2.0320      0.3780          0.0619     -0.3167     -1.4636
+ 1.0   1     c     c     n     h*        -2.8967      2.7084     -0.0375         -0.5807      0.2041     -0.1384
+ 1.0   1     h     c     n     h*        -3.7022      1.3876      0.2393         -0.3868      0.2041      0.0445
+ 1.0   1     n     c     c'    o'        -1.8188     -2.8142      2.3527          0.9836      3.7792      5.5095
+ 1.0   1     n     c     c'    n         -0.8197     -0.8239      2.4591         -0.0446      0.6377     -6.3639
+ 1.0   1     c     c     c'    o'         0.0885     -1.3703     -0.5452          0.6750      0.5965      0.6725
+ 1.0   1     c     c     c'    n          2.1802     -0.0335     -1.3816          2.1221      0.5032     -0.0767
+ 1.0   1     h     c     c     n         -1.2469      1.6933     -1.2081         -1.9820      0.2325     -0.3928
+ 1.0   1     c'    c     c     h         -0.7466     -0.9448     -0.6321          0.0162      1.4211     -1.4092
+ 1.0   1     h     c'    n     c          0.1359      3.1321      0.2142          6.1827     -0.3528     -0.2149
+ 1.0   1     h     c'    n     h*        -2.1825      2.0443     -0.1457          2.2206      0.5706     -0.0180
+ 1.0   1     c     c     c     n         -0.5501     -1.6982      0.2485          0.2039      0.1602     -0.7946
+ 1.0   1     c     c     c     c'        -0.2607      0.3203     -0.2283          0.0515     -0.0674     -0.0474
+ 1.0   1     c     c     n     c         -0.2874      1.7740      0.2737          1.2928      2.0632     -0.1540
+ 1.0   1     h     c     n     c         -1.7530      1.2998      0.5059          0.3543     -0.3981     -0.1951
+ 1.0   1     c'    c     c     c'         3.4514      1.2507     -0.0448
+ 1.0   1     c'    c     c     n         -1.3514     -2.3795     -0.2640         -1.5812     -0.8296     -1.6076
+ 1.0   1     c'    c     n     c          3.4989     -3.5786     -2.2092         -0.4487      2.5120      2.5692
+ 1.0   1     n     c'    n     h*        -2.6748      1.5760      0.0730          0.4592     -0.4613      0.3508
+ 1.0   1     o'    c'    n     c'        -1.5747      2.3997     -0.2851         -0.3038     -0.0548     -0.3188
+ 1.0   1     h     c'    n     c'        -2.5789      2.4858      1.0054          1.6253     -1.2644      0.5926
+ 1.0   1     cp    cp    cp    cp         1.9767      1.0239      0.0000
+ 1.0   1     cp    cp    cp    h          0.0000      2.5014      0.0000          0.0000      2.7147      0.0000
+ 1.0   1     h     cp    cp    h          0.0000      2.4501      0.0000
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+ 1.0   1     h     cp    np    cp         0.0000      2.8755      0.0000          0.0000     -0.7484      0.0000
+ 1.0   1     cp    cp    cp    np         0.0000      8.5235      0.0000          0.0000      6.9465      0.0000
+ 1.0   1     h     cp    cp    np         0.0000      2.6369      0.0000          0.0000      0.9126      0.0000
+ 1.0   1     np    cp    np    cp         0.0000      4.3346      0.0000          0.0000      5.6896      0.0000
+ 1.0   1     np    cp    cp    np         0.0000     16.0967      0.0000
+ 1.0   1     cp    np    np    cp         0.0000      8.9855      0.0000
+ 1.0   1     cp    cp    np    np         0.0000     11.9786      0.0000          0.0000     11.7559      0.0000
+ 1.0   1     h     cp    np    np         0.0000      3.8763      0.0000          0.0000      0.6485      0.0000
+ 1.0   1     cp    cp    nh    h*         0.0000      2.3151      0.0000          0.0000      1.0530      0.0000
+ 1.0   1     h     cp    nh    h*         0.0000     -0.4946      0.0000          0.0000      1.6589      0.0000
+ 1.0   1     cp    cp    nh    cp        25.2371      4.8848      0.0000          1.0949      6.1583      0.0000
+ 1.0   1     h     cp    nh    cp         0.0000      1.2580      0.0000          0.0000      0.8392      0.0000
+ 1.0   1     cp    cp    cp    nh        -9.9278     -5.3449      0.0000         -7.0296     -6.3611      0.0000
+ 1.0   1     h     cp    cp    nh         0.0000      3.8936      0.0000          0.0000      2.6686      0.0000
+ 1.0   1     np    cp    nh    cp         0.0000     23.4288      0.0000          0.0000     38.8606      0.0000
+ 1.0   1     np    cp    nh    h*         0.0000     -0.2659      0.0000          0.0000      0.1553      0.0000
+ 1.0   1     nh    cp    np    cp         0.0000      6.1188      0.0000          0.0000      2.0666      0.0000
+ 1.0   1     nh    cp    cp    np         0.0000     12.8485      0.0000          0.0000      7.4493      0.0000
+ 1.0   1     cp    nh    np    cp         0.0000     32.3549      0.0000          0.0000     27.2556      0.0000
+ 1.0   1     h*    nh    np    cp         0.0000      4.3989      0.0000          0.0000      0.5462      0.0000
+ 1.0   1     cp    cp    nh    np         0.0000     28.9149      0.0000          0.0000      7.0823      0.0000
+ 1.0   1     h     cp    nh    np         0.0000      2.2090      0.0000          0.0000     -1.1106      0.0000
+ 1.0   1     cp    cp    np    nh         0.0000      0.5148      0.0000          0.0000     12.1184      0.0000
+ 1.0   1     h     cp    np    nh         0.0000      6.9505      0.0000          0.0000     -1.8868      0.0000
+ 1.0   1     cp    cp    op    cp         0.0000     35.3158      0.0000          0.0000     38.1416      0.0000
+ 1.0   1     h     cp    op    cp         0.0000     -2.4175      0.0000          0.0000      4.2906      0.0000
+ 1.0   1     cp    cp    cp    op         0.0000     15.0720      0.0000          0.0000     22.8370      0.0000
+ 1.0   1     h     cp    cp    op         0.0000      3.1723      0.0000          0.0000     -1.6882      0.0000
+ 1.0   1     np    cp    op    cp         0.0000     45.0848      0.0000          0.0000     43.8973      0.0000
+ 1.0   1     op    cp    np    cp         0.0000     11.8323      0.0000          0.0000      8.4649      0.0000
+ 1.0   1     np    cp    cp    op         0.0000      0.9449      0.0000          0.0000     12.6989      0.0000
+ 1.0   1     op    cp    np    np         0.0000      7.3738      0.0000          0.0000      5.0348      0.0000
+ 1.0   1     cp    cp    sp    cp         0.0000     49.2187      0.0000          0.0000     45.7531      0.0000
+ 1.0   1     h     cp    sp    cp         0.0000      1.9309      0.0000          0.0000      6.2778      0.0000
+ 1.0   1     cp    cp    cp    sp         0.0000      2.2824      0.0000          0.0000      4.7164      0.0000
+ 1.0   1     h     cp    cp    sp         0.0000      3.2082      0.0000          0.0000      2.4807      0.0000
+ 1.0   1     np    cp    sp    cp         0.0000     69.7354      0.0000          0.0000     59.0299      0.0000
+ 1.0   1     sp    cp    np    cp         0.0000     22.0468      0.0000          0.0000      6.6427      0.0000
+ 1.0   1     np    cp    cp    sp         0.0000      2.3897      0.0000          0.0000      4.2033      0.0000
+ 1.0   1     sp    cp    np    np         0.0000     23.0599      0.0000          0.0000      3.3755      0.0000
+ 1.0   1     nh    cp    nh    cp         0.0000     28.8815      0.0000          0.0000     28.8729      0.0000
+ 1.0   1     nh    cp    nh    h*         0.0000      1.2639      0.0000          0.0000      3.5635      0.0000
+ 1.0   1     nh    cp    cp    nh         0.0000     23.0437      0.0000
+ 1.0   1     cp    cp    cp    o          0.0000     10.0155      0.0000          0.0000      1.7404      0.0000
+ 1.0   1     h     cp    cp    o          0.0000      1.8729      0.0000          0.0000      2.5706      0.0000
+ 1.0   1     cp    cp    o     h*        -5.1360     -1.0122      0.0000          4.6852      0.0230     -0.5980
+ 1.0   1     c     cp    cp    cp         0.0000     -4.4683      0.0000          0.0000      3.8987      0.0000
+ 1.0   1     c     cp    cp    h          0.0000     -0.1242      0.0000          0.0000      3.4601      0.0000
+ 1.0   1     h     c     cp    cp         4.6266      0.1632      0.0461          0.2251      0.6548      0.1237
+ 1.0   1     cp    cp    cp    nn         0.0000      9.0901      0.0000          0.0000     -6.0882      0.0000
+ 1.0   1     h     cp    cp    nn         0.0000      2.9813      0.0000          0.0000      0.2787      0.0000
+ 1.0   1     cp    cp    nn    h*         0.0000      1.2616      0.0000          0.0000      0.7744      0.0000
+ 1.0   1     nn    cp    np    cp         0.0000      5.6896      0.0000          0.0000      1.4949      0.0000
+ 1.0   1     np    cp    nn    h*         0.0000     -1.7963      0.0000          0.0000      1.5019      0.0000
+ 1.0   1     c     c     n+    h+        -3.5237     -0.3880     -0.4954         -2.1025     -0.9363      0.4381
+ 1.0   1     h     c     n+    h+        -2.4112     -0.4658     -0.0738         -1.7705     -0.8407     -0.2881
+ 1.0   1     c     c     c     n+        -0.9595      0.7467     -1.9504         -0.1098     -0.2380      0.1934
+ 1.0   1     h     c     c     n+        -3.4109      0.6476     -0.9584         -2.8694      1.6172     -1.4627
+ 1.0   1     h     c     n+    c         -0.0839      1.5477     -0.2284          1.6840      0.4087      0.4293
+ 1.0   1     c     c     n+    c         -1.2877      4.8056      1.1481         -3.7682      2.7464     -1.6272
+ 1.0   1     h     c     c-    o-        12.0720      0.2388     -0.0426         -4.2825      1.1254     -0.1481
+ 1.0   1     c     c     c     c-        16.6010      0.1267      3.1777         -0.7732      2.4204     -1.5184
+ 1.0   1     c-    c     c     h          1.6575     -0.4577      0.3610          3.9318      2.2235      0.3670
+ 1.0   1     c     c     c-    o-        13.2220      1.3271     -0.3941          2.9333      2.2593     -0.5573
+ 1.0   1     nr    c+    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
+ 1.0   1     h     c     c     nr        -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
+ 1.0   1     c     c     nr    c+        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
+ 1.0   1     c     c     nr    h*        -2.5229      2.8479      2.0585         -3.6916      4.0605     -1.5440
+ 1.0   1     h     c     nr    c+        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
+ 1.0   1     h     c     nr    h*        -1.8945      1.2211     -0.7455          0.1095      0.0654      0.1086
+ 1.0   1     nr    c+    nr    c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
+ 1.1   1     n=    cr    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
+ 2.0   3     n=1   cr    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
+ 2.0   3     n=2   cr    nr    h*        -1.9886      2.4637     -0.3427          1.9914      1.1009      0.0573
+ 1.1   1     h     c     c     n=        -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
+ 2.0   3     h     c     c     n=1       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
+ 2.0   3     h     c     c     n=2       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
+ 1.1   1     c     c     n=    cr        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
+ 2.0   3     c     c     n=1   cr        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
+ 2.0   3     c     c     n=2   cr        -3.6726      1.1461     -1.0045         -1.3328      3.4229      0.0281
+ 1.1   1     c     c     c     n=        -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
+ 2.0   3     c     c     c     n=1       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
+ 2.0   3     c     c     c     n=2       -2.0979      1.8611     -1.6888         -0.1216      1.8930     -0.5667
+ 1.1   1     h     c     n=    cr        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
+ 2.0   3     h     c     n=1   cr        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
+ 2.0   3     h     c     n=2   cr        -2.6999     -0.3540     -0.8903         -1.2402     -0.1664     -1.6410
+ 1.1   1     nr    cr    n=    c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
+ 2.0   3     nr    cr    n=1   c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
+ 2.0   3     nr    cr    n=2   c          4.4676      3.8223     -1.9571          1.8816      1.1008      0.5286
+ 1.3   1     c'    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   4     c*    c     n+    h+        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n+    c     c'    o'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n     c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     cp    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     cp    c     c     h         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     c     cp    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     h     c     cp    np        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     cp    cp    nh        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c     cp    np    cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     n     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     n     h*        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n     c     c-    o-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     c     cp        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     n+    c     c'    n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     c-        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     s     c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     s         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c-    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   1     c'    c     c     o         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   4     c*    c     c     n         0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+ 1.3   4     c*    c     c     c'        0.00000      0.0000      0.0000          0.0000      0.0000      0.0000
+
+
+#torsion-torsion_1      cff91
+
+> E = F * cos(phi) * cos(phi') }
+
+!Ver  Ref     I     J     K     L     M            F      
+!---- ---    ----  ----  ----  ----  ----       --------
+
+#wilson_out_of_plane	cff91
+
+> E = K * (Chi - Chi0)^2
+
+!Ver  Ref     I     J     K     L           K      Chi0
+!---- ---    ----  ----  ----  ----      -------   ----
+ 1.0   1     c     c=    c=    h          2.0765    0.0
+ 1.0   1     c=    c=    h     h          2.8561    0.0
+ 1.0   1     c     c=    c     c=         2.0568    0.0
+ 1.0   1     c     na    c     h*         0.0000    0.0
+ 1.0   1     c     na    h*    h*         0.0000    0.0
+ 1.0   1     c     na    c     c          0.0000    0.0
+ 1.0   4     c     c*    h     o'        38.4069    0.0
+ 1.0   4     c     c*    c     o'        38.7949    0.0
+ 1.0   4     h     c*    h     o'        37.8733    0.0
+ 1.0   4     c     c*    o     o'        46.9264    0.0
+ 1.0   4     h     c*    o     o'        45.3800    0.0
+ 1.0   1     c     c'    n     o'        24.3329    0.0
+ 1.0   1     c     n     c'    h*         0.0000    0.0
+ 1.0   1     h     c'    n     o'        23.1691    0.0
+ 1.0   1     c'    n     h*    h*         0.0000    0.0
+ 1.0   1     c     n     c     c'         0.0000    0.0
+ 1.0   1     n     c'    n     o'        27.0615    0.0
+ 1.0   1     c'    n     c'    h*         0.0000    0.0
+ 1.0   1     cp    cp    cp    h          7.6012    0.0
+ 1.0   1     cp    cp    h     np        10.4920    0.0
+ 1.0   1     h     cp    np    np        14.3802    0.0
+ 1.0   1     cp    nh    cp    h*         5.9154    0.0
+ 1.0   1     cp    cp    h     nh         7.9682    0.0
+ 1.0   1     h     cp    nh    np         8.8464    0.0
+ 1.0   1     cp    nh    h*    np         4.9959    0.0
+ 1.0   1     cp    cp    h     op         8.1654    0.0
+ 1.0   1     h     cp    np    op        10.8102    0.0
+ 1.0   1     cp    cp    h     sp         5.5684    0.0
+ 1.0   1     h     cp    np    sp         7.3414    0.0
+ 1.0   1     h     cp    nh    nh        10.2877    0.0
+ 1.0   1     cp    cp    cp    nh         8.3206    0.0
+ 1.0   1     cp    cp    cp    cp         7.1794    0.0
+ 1.0   1     cp    cp    cp    o         13.0421    0.0
+ 1.0   1     c     cp    cp    cp         6.9644    0.0
+ 1.0   1     cp    cp    cp    nn        10.7855    0.0
+ 1.0   1     cp    nn    h*    h*         0.0000    0.0
+ 1.0   1     nn    cp    np    np        15.0921    0.0
+ 1.0   1     c     c-    o-    o-        44.1500    0.0
+ 1.0   1     h     c-    o-    o-        45.7520    0.0
+ 1.0   1     c+    nr    h*    h*         1.0035    0.0
+ 1.0   1     nr    c+    nr    nr        54.4060    0.0
+ 1.0   1     c     nr    c+    h*         0.3176    0.0
+ 1.1   1     cr    nr    h*    h*         1.0035    0.0
+ 1.1   1     n=    cr    nr    nr        54.4060    0.0
+ 1.1   1     c     n=    cr    h*         0.3176    0.0
+ 1.3   1     cp    cp    c     np        10.4920    0.0
+
+
+#angle-angle	cff91
+
+> E = K * (Theta - Theta0) * (Theta' - Theta0')
+
+!                   J'    I'    K'
+!Ver  Ref     I     J     K                 K
+!---- ---    ----  ----  ----  ----      -------
+ 1.0   1     h     c     h     h         -0.3157
+ 1.0   1     h     c     c     h         -0.4825
+ 1.0   1     c     c     h     h          0.2738
+ 1.0   1     c     c     c     h         -1.3199
+ 1.0   1     c     c     h     c          0.1184
+ 1.0   1     c     c     c     c         -0.1729
+ 1.0   1     c     c=    c=    h          0.0000
+ 1.0   1     c=    c=    c     h          0.0000
+ 1.0   1     c     c=    h     c=         0.0000
+ 1.0   1     c     c     c=    h          0.9747
+ 1.0   1     c=    c     c     h         -1.4639
+ 1.0   1     h     c     c=    h         -8.2464
+ 1.0   1     c     c     h     c=         4.1941
+ 1.0   1     c=    c     h     h         -0.1141
+ 1.0   1     h     c=    c=    h          0.0000
+ 1.0   1     c=    c=    h     h          0.0000
+ 1.0   1     c     c=    c=    c          0.0000
+ 1.0   1     c     c=    c     c=         0.0000
+ 1.0   1     c=    c     c=    h         -6.5349
+ 1.0   1     c=    c     h     c=         0.4530
+ 1.0   1     h     c     o     h          2.1283
+ 1.0   1     h     c     h     o          2.4259
+ 1.0   1     c     c     o     h          0.1689
+ 1.0   1     h     c     c     o          2.5926
+ 1.0   1     c     c     h     o          3.9177
+ 1.0   1     c     c     c     o         -0.8330
+ 1.0   1     c     c     o     c         -3.5744
+ 1.0   1     c     na    c     h*       -10.1289
+ 1.0   1     c     na    h*    c         -1.6152
+ 1.0   1     c     na    c     c          0.4261
+ 1.0   1     h*    na    c     h*        -9.9147
+ 1.0   1     c     na    h*    h*        -6.1569
+ 1.0   1     c     c     c     na         2.1001
+ 1.0   1     c     c     na    c          5.9412
+ 1.0   1     c     c     na    h         -2.5301
+ 1.0   1     h     c     c     na         0.5381
+ 1.0   1     h     c     na    h         -3.5496
+ 1.0   1     c     c     h     na         2.4286
+ 1.0   1     h     c     h     na         2.4321
+ 1.0   1     c     c     s     h         -0.0668
+ 1.0   1     h     c     c     s         -3.0031
+ 1.0   1     h     c     s     h         -0.0640
+ 1.0   1     c     c     h     s          2.7985
+ 1.0   1     h     c     h     s          0.5086
+ 1.0   1     h     c     s     s         -1.3396
+ 1.0   1     s     c     h     s          0.4976
+ 1.0   1     c     c     s     c         -0.8766
+ 1.0   1     c     c     c     s         -0.2564
+ 1.0   4     c     c     c     c*        -0.4167
+ 1.0   4     c*    c     c     h         -4.5020
+ 1.0   4     c     c     c*    c         -2.2400
+ 1.0   4     c     c     c*    h          0.8378
+ 1.0   4     c     c     h     c*         1.0992
+ 1.0   4     h     c*    c     o'         0.0000
+ 1.0   4     c     c*    h     o'         0.0000
+ 1.0   4     c     c*    o'    h          0.0000
+ 1.0   4     h     c     c*    h         -0.3879
+ 1.0   4     c*    c     h     h         -1.7653
+ 1.0   4     c     c*    c     o'         0.0000
+ 1.0   4     c     c*    o'    c          0.0000
+ 1.0   4     h     c*    o'    h          0.0000
+ 1.0   4     h     c*    h     o'         0.0000
+ 1.0   4     c     c*    o'    o          0.0000
+ 1.0   4     o     c*    c     o'         0.0000
+ 1.0   4     c     c*    o     o'         0.0000
+ 1.0   4     h     c     c*    o          4.7955
+ 1.0   4     c*    c     o     h         -2.9540
+ 1.0   4     c*    c     h     o         -0.4690
+ 1.0   4     h     c*    o'    o          0.0000
+ 1.0   4     h     c*    o     o'         0.0000
+ 1.0   4     o     c*    h     o'         0.0000
+ 1.0   1     c     c'    o'    n          0.0000
+ 1.0   1     c     c'    n     o'         0.0000
+ 1.0   1     n     c'    c     o'         0.0000
+ 1.0   1     c     n     c'    h*        -1.4745
+ 1.0   1     c'    n     c     h*        -3.4515
+ 1.0   1     c     n     h*    c'        -4.1671
+ 1.0   1     c     c     n     c'         3.9738
+ 1.0   1     c'    c     n     h          3.0270
+ 1.0   1     c     c     c'    n          5.6826
+ 1.0   1     h     c     c'    n          0.0575
+ 1.0   1     c     c     n     h         -0.6931
+ 1.0   1     c'    c     c     n         -0.8489
+ 1.0   1     h     c     c     n         -3.3697
+ 1.0   1     c'    c     h     n         -1.6511
+ 1.0   1     c     c     h     n         -0.8896
+ 1.0   1     c     c     c'    h          2.0403
+ 1.0   1     c'    c     c     h         -1.8202
+ 1.0   1     c     c     h     c'         1.0827
+ 1.0   1     h     c     c'    h         -3.4976
+ 1.0   1     c'    c     h     h         -3.3867
+ 1.0   1     h     c     n     h          2.5621
+ 1.0   1     h     c     h     n          4.2659
+ 1.0   1     h     c'    o'    n          0.0000
+ 1.0   1     h     c'    n     o'         0.0000
+ 1.0   1     n     c'    h     o'         0.0000
+ 1.0   1     h*    n     c'    h*        -5.8763
+ 1.0   1     c'    n     h*    h*        -2.9106
+ 1.0   1     c     n     c'    c          3.7692
+ 1.0   1     c     n     c     c'        -5.1828
+ 1.0   1     c     c     n     c         -0.5000
+ 1.0   1     c     c     c     n          0.1524
+ 1.0   1     n     c'    n     o'         0.0000
+ 1.0   1     n     c'    o'    n          0.0000
+ 1.0   1     c'    n     c'    h*         0.1551
+ 1.0   1     c'    n     h*    c'        -1.1643
+ 1.0   1     cp    cp    cp    h          0.0000
+ 1.0   1     cp    cp    h     cp         0.0000
+ 1.0   1     cp    cp    np    h          0.0000
+ 1.0   1     h     cp    cp    np         0.0000
+ 1.0   1     cp    cp    h     np         0.0000
+ 1.0   1     h     cp    np    np         0.0000
+ 1.0   1     np    cp    h     np         0.0000
+ 1.0   1     cp    nh    h*    cp         0.0000
+ 1.0   1     cp    nh    cp    h*         0.0000
+ 1.0   1     cp    cp    nh    h          0.0000
+ 1.0   1     h     cp    cp    nh         0.0000
+ 1.0   1     cp    cp    h     nh         0.0000
+ 1.0   1     h     cp    nh    np         0.0000
+ 1.0   1     h     cp    np    nh         0.0000
+ 1.0   1     nh    cp    h     np         0.0000
+ 1.0   1     cp    nh    np    h*         0.0000
+ 1.0   1     h*    nh    cp    np         0.0000
+ 1.0   1     cp    nh    h*    np         0.0000
+ 1.0   1     cp    cp    op    h          0.0000
+ 1.0   1     h     cp    cp    op         0.0000
+ 1.0   1     cp    cp    h     op         0.0000
+ 1.0   1     h     cp    op    np         0.0000
+ 1.0   1     h     cp    np    op         0.0000
+ 1.0   1     np    cp    h     op         0.0000
+ 1.0   1     cp    cp    sp    h          0.0000
+ 1.0   1     h     cp    cp    sp         0.0000
+ 1.0   1     cp    cp    h     sp         0.0000
+ 1.0   1     h     cp    sp    np         0.0000
+ 1.0   1     h     cp    np    sp         0.0000
+ 1.0   1     np    cp    h     sp         0.0000
+ 1.0   1     h     cp    nh    nh         0.0000
+ 1.0   1     nh    cp    h     nh         0.0000
+ 1.0   1     cp    cp    cp    nh         0.0000
+ 1.0   1     cp    cp    nh    cp         0.0000
+ 1.0   1     cp    cp    cp    cp         0.0000
+ 1.0   1     cp    cp    cp    o          0.0000
+ 1.0   1     cp    cp    o     cp         0.0000
+ 1.0   1     c     cp    cp    cp         0.0000
+ 1.0   1     cp    cp    c     cp         0.0000
+ 1.0   1     h     c     cp    h          3.0118
+ 1.0   1     cp    c     h     h          2.3794
+ 1.0   1     cp    cp    cp    nn         0.0000
+ 1.0   1     cp    cp    nn    cp         0.0000
+ 1.0   1     h*    nn    cp    h*       -10.3104
+ 1.0   1     cp    nn    h*    h*        -7.6640
+ 1.0   1     nn    cp    np    np         0.0000
+ 1.0   1     np    cp    nn    np         0.0000
+ 1.0   1     h+    n+    h+    h+        -1.9852
+ 1.0   1     h+    n+    c     h+        -3.6257
+ 1.0   1     c     n+    h+    h+        -2.0310
+ 1.0   1     c     c     n+    h          7.0292
+ 1.0   1     h     c     c     n+         6.0274
+ 1.0   1     h     c     n+    h          7.3365
+ 1.0   1     c     c     h     n+         4.2440
+ 1.0   1     h     c     h     n+         3.5475
+ 1.0   1     c     c     n+    c         -4.2781
+ 1.0   1     c     c     c     n+        -6.4251
+ 1.0   1     c     n+    c     h+        -1.9692
+ 1.0   1     c     n+    h+    c         -3.8350
+ 1.0   1     c     n+    c     c         -1.5155
+ 1.0   1     c-    c     h     h          2.7254
+ 1.0   1     h     c     c-    h         -1.8086
+ 1.0   1     o-    c-    c     o-         0.0000
+ 1.0   1     c     c-    o-    o-         0.0000
+ 1.0   1     c-    c     c     h         -1.0033
+ 1.0   1     c     c     c-    h         -0.0414
+ 1.0   1     c     c     h     c-         2.4594
+ 1.0   1     c     c     c     c-        -7.2391
+ 1.0   1     c     c     c-    c        -13.2630
+ 1.0   1     h     c-    o-    o-         0.0000
+ 1.0   1     o-    c-    h     o-         0.0000
+ 1.0   1     h*    nr    c+    h*         0.0000
+ 1.0   1     c+    nr    h*    h*         0.0000
+ 1.0   1     nr    c+    nr    nr         0.0000
+ 1.1   1     h*    nr    cr    h*         0.0000
+ 1.1   1     cr    nr    h*    h*         0.0000
+ 1.1   1     n=    cr    nr    nr         0.0000
+ 1.1   1     nr    cr    n=    nr         0.0000
+ 1.0   1     h     c     c     nr         1.0909
+ 1.0   1     c     c     nr    h         -1.3055
+ 1.0   1     c     c     h     nr         2.7533
+ 1.0   1     h     c     nr    h         -2.9474
+ 1.0   1     h     c     h     nr         1.7680
+ 1.0   1     c+    nr    c     h*         0.0000
+ 1.0   1     c     nr    c+    h*         0.0000
+ 1.0   1     c     nr    h*    c+         0.0000
+ 1.1   1     h     c     c     n=         1.0909
+ 1.1   1     c     c     n=    h         -1.3055
+ 1.1   1     c     c     h     n=         2.7533
+ 1.1   1     h     c     n=    h         -2.9474
+ 1.1   1     h     c     h     n=         1.7680
+ 1.3   1     c'    c     n+    h          3.0270
+ 1.3   1     c'    c     h     n+        -1.6511
+ 1.3   1     h     c     c'    n+         0.0575
+ 1.3   1     cp    c     c     h         -1.8202
+ 1.3   1     c     c     h     cp         1.0827
+ 1.3   1     c     c     cp    h          2.0403
+ 1.3   1     np    cp    c     cp         0.0000
+ 1.3   1     c     cp    cp    np         0.0000
+ 1.3   1     c     cp    np    cp         0.0000
+ 1.3   1     c-    c     n     h          3.0270
+ 1.3   1     c-    c     h     n         -1.6511
+ 1.3   1     c     c     n     c-         3.9738
+ 1.3   1     h     c     c-    n          0.0575
+ 1.3   1     c     c     c-    n          5.6826
+ 1.3   1     c-    c     c     n         -0.8489
+ 1.3   1     c     c     n+    c'         3.9738
+ 1.3   1     c'    c     c     n+        -0.8489
+ 1.3   1     c     c     c'    n+         5.6826
+
+#bond-bond_1_3	cff91
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver  Ref     I     J     I'    J'         K
+!---- ---    ----  ----  ----  ----      -------
+ 1.0   1     cp    cp    cp    cp       -73.6169
+ 1.0   1     cp    cp    cp    h         -6.2741
+ 1.0   1     h     cp    cp    h         -1.7077
+ 1.0   1     cp    cp    np    cp      -114.6133
+ 1.0   1     h     cp    np    cp         0.7474
+ 1.0   1     cp    cp    cp    np      -114.6133
+ 1.0   1     h     cp    cp    np         0.7474
+ 1.0   1     np    cp    np    cp      -133.9418
+ 1.0   1     np    cp    cp    np      -133.9418
+ 1.0   1     cp    np    np    cp      -133.9418
+ 1.0   1     cp    cp    np    np      -149.4151
+ 1.0   1     h     cp    np    np        -3.4334
+ 1.0   1     cp    cp    nh    h*       -23.4360
+ 1.1   1     cp    cp    nh    hi       -23.4360
+ 1.0   1     h     cp    nh    h*        -1.9118
+ 1.1   1     h     cp    nh    hi        -1.9118
+ 1.0   1     cp    cp    nh    cp       -40.3954
+ 1.0   1     h     cp    nh    cp        -6.2449
+ 1.0   1     cp    cp    cp    nh       -40.3954
+ 1.0   1     h     cp    cp    nh        -6.2449
+ 1.0   1     np    cp    nh    cp       -54.0505
+ 1.0   1     np    cp    nh    h*       -33.0647
+ 1.1   1     np    cp    nh    hi       -33.0647
+ 1.0   1     nh    cp    np    cp       -54.0505
+ 1.0   1     nh    cp    cp    np       -54.0505
+ 1.0   1     cp    nh    np    cp       -54.0505
+ 1.0   1     h*    nh    np    cp       -33.0647
+ 1.1   1     hi    nh    np    cp       -33.0647
+ 1.0   1     cp    cp    nh    np       -66.7435
+ 1.0   1     h     cp    nh    np        -1.3024
+ 1.0   1     cp    cp    np    nh       -66.7435
+ 1.0   1     h     cp    np    nh        -1.3024
+ 1.0   1     cp    cp    op    cp       -73.8410
+ 1.0   1     h     cp    op    cp        -1.7133
+ 1.0   1     cp    cp    cp    op       -73.8410
+ 1.0   1     h     cp    cp    op        -1.7133
+ 1.0   1     np    cp    op    cp      -114.6594
+ 1.0   1     op    cp    np    cp      -114.6594
+ 1.0   1     np    cp    cp    op      -114.6594
+ 1.0   1     op    cp    np    np      -101.5242
+ 1.0   1     cp    cp    sp    cp       -54.3603
+ 1.0   1     h     cp    sp    cp         0.5491
+ 1.0   1     cp    cp    cp    sp       -54.3603
+ 1.0   1     h     cp    cp    sp         0.5491
+ 1.0   1     np    cp    sp    cp       -87.1462
+ 1.0   1     sp    cp    np    cp       -87.1462
+ 1.0   1     np    cp    cp    sp       -87.1462
+ 1.0   1     sp    cp    np    np       -89.5542
+ 1.0   1     nh    cp    nh    cp       -71.6221
+ 1.0   1     nh    cp    nh    h*       -16.8062
+ 1.1   1     nh    cp    nh    hi       -16.8062
+ 1.0   1     nh    cp    cp    nh       -71.6221
+ 1.0   1     cp    cp    cp    o         -2.2436
+ 1.0   1     h     cp    cp    o          2.0517
+ 1.0   1     cp    cp    o     h*         1.1590
+ 1.0   1     c     cp    cp    cp         2.5085
+ 1.0   1     c     cp    cp    h          0.8743
+ 1.0   1     h     c     cp    cp        -3.4826
+ 1.0   1     cp    cp    cp    nn        -9.7999
+ 1.0   1     h     cp    cp    nn        -1.0746
+ 1.0   1     cp    cp    nn    h*         4.2366
+ 1.0   1     nn    cp    np    cp         6.4383
+ 1.0   1     np    cp    nn    h*        -5.1852
+
+
+
+
+#quadratic_bond    cff91_auto
+
+> E = K2 * (R - R0)^2
+
+!Ver  Ref     I     J          R0         K2
+!---- ---    ----  ----     -------    --------
+ 2.0   2     c3m_   c3m_      1.5100    322.7158
+ 2.0   2     c3m_   c4m_      1.5260    322.7158
+ 2.0   2     c3m_   c_        1.5260    322.7158
+ 2.0   2     c3m_   c'_       1.5200    283.0924
+ 2.0   2     c3m_   cp_       1.5100    283.0924
+ 2.0   2     c3m_   c=_       1.5000    322.8000
+ 2.0   3     c3m_   c=_1      1.5000    322.8000
+ 2.0   3     c3m_   c=_2      1.5000    322.8000
+ 2.0   3     c3m_   c=_3      1.5000    322.8000
+ 2.0   2     c3m_   ct_       1.4000    340.0000
+ 2.0   6     c3m_   ct2_      1.4000    340.0000
+ 2.0   2     c3m_   na_       1.4700    356.5988
+ 2.0   2     c3m_   n3m_      1.4850    356.5988
+ 2.0   2     c3m_   n4m_      1.4700    356.5988
+ 2.0   2     c3m_   n_        1.4600    377.5752
+ 2.0   2     c3m_   np_       1.4750    336.8000
+ 2.0   2     c3m_   n=_       1.4750    336.8000
+ 2.0   3     c3m_   n=_1      1.4750    336.8000
+ 2.0   3     c3m_   n=_2      1.4750    336.8000
+ 2.0   3     c3m_   n=_3      1.4750    336.8000
+ 2.0   2     c3m_   n+_       1.4620    270.8836
+ 2.0   2     c3m_   o_        1.4250    273.2000
+ 2.0   2     c3m_   o'_       1.3800    318.9484
+ 2.0   2     c3m_   o3e_      1.4340    273.2000
+ 2.0   2     c3m_   o4e_      1.4250    273.2000
+ 2.0   2     c3m_   op_       1.3800    346.5484
+ 2.0   2     c3m_   s_        1.8000    228.0000
+ 2.0   2     c3m_   sp_       1.7700    242.5324
+ 2.0   2     c3m_   s'_       1.7700    257.3324
+ 2.0   2     c3m_   s3e_      1.8000    228.0000
+ 2.0   2     c3m_   s4e_      1.8000    228.0000
+ 2.0   2     c3m_   h_        1.1050    340.6175
+ 2.0   2     c3m_   p_        1.7500    249.1344
+ 2.0   2     c3m_   f_        1.3630    496.0000
+ 2.0   2     c3m_   cl_       1.7610    314.0000
+ 2.0   2     c3m_   br_       1.9200    223.6000
+ 2.0   2     c3m_   si_       1.8090    238.0000
+ 2.0   2     c3m_   i_        2.1200    200.0000
+ 2.0   2     c4m_   c4m_      1.5520    322.7158
+ 2.0   2     c4m_   c_        1.5260    322.7158
+ 2.0   2     c4m_   c'_       1.5200    283.0924
+ 2.0   2     c4m_   cp_       1.5100    283.0924
+ 2.0   2     c4m_   c=_       1.5000    322.8000
+ 2.0   3     c4m_   c=_1      1.5000    322.8000
+ 2.0   3     c4m_   c=_2      1.5000    322.8000
+ 2.0   3     c4m_   c=_3      1.5000    322.8000
+ 2.0   2     c4m_   ct_       1.4000    340.0000
+ 2.0   6     c4m_   ct2_      1.4000    340.0000
+ 2.0   2     c4m_   na_       1.4700    356.5988
+ 2.0   2     c4m_   n3m_      1.4700    356.5988
+ 2.0   2     c4m_   n4m_      1.4670    356.5988
+ 2.0   2     c4m_   n_        1.4600    377.5752
+ 2.0   2     c4m_   np_       1.4750    336.8000
+ 2.0   2     c4m_   n=_       1.4750    336.8000
+ 2.0   3     c4m_   n=_1      1.4750    336.8000
+ 2.0   3     c4m_   n=_2      1.4750    336.8000
+ 2.0   3     c4m_   n=_3      1.4750    336.8000
+ 2.0   2     c4m_   n+_       1.4620    270.8836
+ 2.0   2     c4m_   o_        1.4250    273.2000
+ 2.0   2     c4m_   o'_       1.3800    318.9484
+ 2.0   2     c4m_   o3e_      1.4250    273.2000
+ 2.0   2     c4m_   o4e_      1.4462    273.2000
+ 2.0   2     c4m_   op_       1.3800    346.5484
+ 2.0   2     c4m_   s_        1.8000    228.0000
+ 2.0   2     c4m_   sp_       1.7700    242.5324
+ 2.0   2     c4m_   s'_       1.7700    257.3324
+ 2.0   2     c4m_   s3e_      1.8000    228.0000
+ 2.0   2     c4m_   s4e_      1.8470    228.0000
+ 2.0   2     c4m_   h_        1.1050    340.6175
+ 2.0   2     c4m_   p_        1.7500    249.1344
+ 2.0   2     c4m_   f_        1.3630    496.0000
+ 2.0   2     c4m_   cl_       1.7610    314.0000
+ 2.0   2     c4m_   br_       1.9200    223.6000
+ 2.0   2     c4m_   si_       1.8090    238.0000
+ 2.0   2     c4m_   i_        2.1200    200.0000
+ 2.0   2     c_     n3m_      1.4700    356.5988
+ 2.0   2     c_     n4m_      1.4700    356.5988
+ 2.0   2     c'_    n3m_      1.4460    272.0000
+ 2.0   2     c'_    n4m_      1.4000    332.0000
+ 2.0   2     c'_    s3e_      1.7700    175.0035
+ 2.0   2     c'_    s4e_      1.7700    175.0035
+ 2.0   2     cp_    n3m_      1.4200    280.0000
+ 2.0   2     cp_    n4m_      1.4200    280.0000
+ 2.0   2     cp_    s3e       1.7300    228.0000
+ 2.0   2     cp_    s4e       1.7300    228.0000
+ 2.0   2     c=_    n3m_      1.4370    273.7168
+ 2.0   2     c=_    n4m_      1.4370    273.7168
+ 2.0   3     c=_1   n3m_      1.4370    273.7168
+ 2.0   3     c=_1   n4m_      1.4370    273.7168
+ 2.0   3     c=_2   n3m_      1.4370    273.7168
+ 2.0   3     c=_2   n4m_      1.4370    273.7168
+ 2.0   3     c=_3   n3m_      1.4370    273.7168
+ 2.0   3     c=_3   n4m_      1.4370    273.7168
+ 2.0   2     c=_    s3e_      1.7750    254.9440
+ 2.0   2     c=_    s4e_      1.7750    254.9440
+ 2.0   3     c=_1   s3e_      1.7750    254.9440
+ 2.0   3     c=_1   s4e_      1.7750    254.9440
+ 2.0   3     c=_2   s3e_      1.7750    254.9440
+ 2.0   3     c=_2   s4e_      1.7750    254.9440
+ 2.0   3     c=_3   s3e_      1.7750    254.9440
+ 2.0   3     c=_3   s4e_      1.7750    254.9440
+ 2.0   2     ct_    n3m_      1.3820    286.8096
+ 2.0   6     ct2_   n3m_      1.3820    286.8096
+ 2.0   2     ct_    n4m_      1.3820    286.8096
+ 2.0   6     ct2_   n4m_      1.3820    286.8096
+ 2.0   2     ct_    s3e_      1.7200    271.4328
+ 2.0   6     ct2_   s3e_      1.7200    271.4328
+ 2.0   2     ct_    s4e_      1.7200    271.4328
+ 2.0   6     ct2_   s4e_      1.7200    271.4328
+ 2.0   2     na_    n3m_      1.3940    220.8000
+ 2.0   2     na_    n4m_      1.3940    220.8000
+ 2.0   2     na_    s3e_      1.7320    206.9404
+ 2.0   2     na_    s4e_      1.7320    206.9404
+ 2.0   2     n3m_   n3m_      1.3940    220.8000
+ 2.0   2     n3m_   n4m_      1.3940    220.8000
+ 2.0   2     n3m_   n_        1.3670    221.6968
+ 2.0   2     n3m_   np_       1.3670    274.4968
+ 2.0   2     n3m_   n=_       1.3670    274.4968
+ 2.0   3     n3m_   n=_1      1.3670    274.4968
+ 2.0   3     n3m_   n=_2      1.3670    274.4968
+ 2.0   3     n3m_   n=_3      1.3670    274.4968
+ 2.0   2     n3m_   n+_       1.3940    211.1592
+ 2.0   2     n3m_   o_        1.3250    301.3500
+ 2.0   2     n3m_   op_       1.3120    274.1760
+ 2.0   2     n3m_   o'_       1.3120    246.5760
+ 2.0   2     n3m_   s_        1.7320    206.9404
+ 2.0   2     n3m_   sp_       1.7020    190.9752
+ 2.0   2     n3m_   s'_       1.7020    205.7752
+ 2.0   2     n3m_   s3e_      1.7320    206.9404
+ 2.0   2     n3m_   s4e_      1.7320    206.9404
+ 2.0   2     n3m_   p_        1.6820    210.5400
+ 2.0   2     n3m_   h_        1.0260    457.4592
+ 2.0   2     n3m_   f_        1.3520    200.9852
+ 2.0   2     n3m_   cl_       1.6890    226.4260
+ 2.0   2     n3m_   br_       1.8370    203.8340
+ 2.0   2     n3m_   i_        2.0230    184.0104
+ 2.0   2     n3m_   si_       1.7920    204.4236
+ 2.0   2     n4m_   n4m_      1.3940    220.8000
+ 2.0   2     n4m_   n_        1.3670    221.6968
+ 2.0   2     n4m_   np_       1.3670    274.4968
+ 2.0   2     n4m_   n=_       1.3670    274.4968
+ 2.0   3     n4m_   n=_1      1.3670    274.4968
+ 2.0   3     n4m_   n=_2      1.3670    274.4968
+ 2.0   3     n4m_   n=_3      1.3670    274.4968
+ 2.0   2     n4m_   n+_       1.3940    211.1592
+ 2.0   2     n4m_   o_        1.3250    301.3500
+ 2.0   2     n4m_   op_       1.3120    274.1760
+ 2.0   2     n4m_   o'_       1.3120    246.5760
+ 2.0   2     n4m_   s_        1.7320    206.9404
+ 2.0   2     n4m_   sp_       1.7020    190.9752
+ 2.0   2     n4m_   s'_       1.7020    205.7752
+ 2.0   2     n4m_   s3e_      1.7320    206.9404
+ 2.0   2     n4m_   s4e_      1.7320    206.9404
+ 2.0   2     n4m_   p_        1.6820    210.5400
+ 2.0   2     n4m_   h_        1.0260    457.4592
+ 2.0   2     n4m_   f_        1.3520    200.9852
+ 2.0   2     n4m_   cl_       1.6890    226.4260
+ 2.0   2     n4m_   br_       1.8370    203.8340
+ 2.0   2     n4m_   i_        2.0230    184.0104
+ 2.0   2     n4m_   si_       1.7920    204.4236
+ 2.0   2     n_     s3e_      1.7050    210.6208
+ 2.0   2     n_     s4e_      1.7050    210.6208
+ 2.0   2     np_    s3e_      1.7050    263.4208
+ 2.0   2     np_    s4e_      1.7050    263.4208
+ 2.0   2     n=_    s3e_      1.7050    263.4208
+ 2.0   2     n=_    s4e_      1.7050    263.4208
+ 2.0   3     n=_1   s3e_      1.7050    263.4208
+ 2.0   3     n=_1   s4e_      1.7050    263.4208
+ 2.0   3     n=_2   s3e_      1.7050    263.4208
+ 2.0   3     n=_2   s4e_      1.7050    263.4208
+ 2.0   3     n=_3   s3e_      1.7050    263.4208
+ 2.0   3     n=_3   s4e_      1.7050    263.4208
+ 2.0   2     o_     s3e_      1.6930    288.0848
+ 2.0   2     o_     s4e_      1.6930    288.0848
+ 2.0   2     op_    s3e_      1.6800    266.7748
+ 2.0   2     op_    s4e_      1.6800    266.7748
+ 2.0   2     o'_    s3e_      1.6500    239.5744
+ 2.0   2     o'_    s4e_      1.6500    239.5744
+ 2.0   2     s_     s3e_      2.1000    160.0000
+ 2.0   2     s_     s4e_      2.1000    160.0000
+ 2.0   2     sp_    s3e_      2.0400    175.1260
+ 2.0   2     sp_    s4e_      2.0400    175.1260
+ 2.0   2     s'_    s3e_      2.0400    189.9260
+ 2.0   2     s'_    s4e_      2.0400    189.9260
+ 2.0   2     s3e_   s3e_      2.0000    180.0000
+ 2.0   2     s3e_   s4e_      2.0000    180.0000
+ 2.0   2     s3e_   p_        2.0200    186.8792
+ 2.0   2     s3e_   h_        1.3300    274.1288
+ 2.0   2     s3e_   f_        1.6900    204.8184
+ 2.0   2     s3e_   cl_       2.0270    212.0812
+ 2.0   2     s3e_   br_       2.1750    187.8836
+ 2.0   2     s3e_   i_        2.3610    167.7624
+ 2.0   2     s3e_   si_       2.1300    177.2928
+ 2.0   2     s4e_   s4e_      2.0000    180.0000
+ 2.0   2     s4e_   p_        2.0200    186.8792
+ 2.0   2     s4e_   h_        1.3300    274.1288
+ 2.0   2     s4e_   f_        1.6900    204.8184
+ 2.0   2     s4e_   cl_       2.0270    212.0812
+ 2.0   2     s4e_   br_       2.1750    187.8836
+ 2.0   2     s4e_   i_        2.3610    167.7624
+ 2.0   2     s4e_   si_       2.1300    177.2928
+ 2.0   2     c_     c_        1.5260    322.7158
+ 2.0   2     c_     c'_       1.5200    283.0924
+ 2.0   2     c_     cp_       1.5100    283.0924
+ 2.0   2     c_     c=_       1.5000    322.8000
+ 2.0   3     c_     c=_1      1.5000    322.8000
+ 2.0   3     c_     c=_2      1.5000    322.8000
+ 2.0   3     c_     c=_3      1.5000    322.8000
+ 2.0   2     c_     ct_       1.4000    340.0000
+ 2.0   6     c_     ct2_      1.4000    340.0000
+ 2.0   2     c_     na_       1.4700    356.5988
+ 2.0   2     c_     n_        1.4600    377.5752
+ 2.0   2     c_     np_       1.4750    336.8000
+ 2.0   2     c_     n=_       1.4750    336.8000
+ 2.0   3     c_     n=_1      1.4750    336.8000
+ 2.0   3     c_     n=_2      1.4750    336.8000
+ 2.0   3     c_     n=_3      1.4750    336.8000
+ 2.0   2     c_     n+_       1.4620    270.8836
+ 2.0   2     c_     o_        1.4250    273.2000
+ 2.0   2     c_     op_       1.3800    346.5484
+ 2.0   2     c_     o'_       1.3800    318.9484
+ 2.0   2     c_     s_        1.8000    228.0000
+ 2.0   2     c_     sp_       1.7700    242.5324
+ 2.0   2     c_     s'_       1.7700    257.3324
+ 2.0   2     c_     h_        1.1050    340.6175
+ 2.0   2     c_     p_        1.7500    249.1344
+ 2.0   2     c_     f_        1.3630    496.0000
+ 2.0   2     c_     cl_       1.7610    314.0000
+ 2.0   2     c_     br_       1.9200    223.6000
+ 2.0   2     c_     si_       1.8090    238.0000
+ 2.0   2     c_     i_        2.1200    200.0000
+ 2.0   2     c'_    c'_       1.5000    266.4000
+ 2.0   2     c'_    cp_       1.5000    284.3316
+ 2.0   2     c'_    c=_       1.5000    322.8000
+ 2.0   3     c'_    c=_1      1.5000    322.8000
+ 2.0   3     c'_    c=_2      1.5000    322.8000
+ 2.0   3     c'_    c=_3      1.5000    322.8000
+ 2.0   2     c'_    ct_       1.4200    311.1492
+ 2.0   6     c'_    ct2_      1.4200    311.1492
+ 2.0   2     c'_    n_        1.3600    388.0000
+ 2.0   2     c'_    n=_       1.4050    296.2996
+ 2.0   3     c'_    n=_1      1.4050    296.2996
+ 2.0   3     c'_    n=_2      1.4050    296.2996
+ 2.0   3     c'_    n=_3      1.4050    296.2996
+ 2.0   2     c'_    np_       1.4050    296.2996
+ 2.0   2     c'_    o_        1.3400    400.0000
+ 2.0   2     c'_    o'_       1.2200    615.3220
+ 2.0   2     c'_    o-_       1.2500    572.8860
+ 2.0   2     c'_    op_       1.3500    294.1008
+ 2.0   2     c'_    s_        1.7700    175.0035
+ 2.0   2     c'_    s'_       1.6110    510.2775
+ 2.0   2     c'_    s-_       1.6800    280.3060
+ 2.0   2     c'_    sp_       1.7400    215.3532
+ 2.0   2     c'_    h_        1.1050    340.6175
+ 2.0   2     c'_    p_        1.7200    241.3820
+ 2.0   2     c'_    f_        1.3900    217.7092
+ 2.0   2     c'_    cl_       1.7270    249.8588
+ 2.0   2     c'_    br_       1.8750    228.2808
+ 2.0   2     c'_    si_       1.8300    239.3552
+ 2.0   2     c'_    i_        2.0610    208.6024
+ 2.0   2     cp_    cp_       1.3900    480.0000
+ 2.0   2     cp_    c=_       1.5000    322.8000
+ 2.0   3     cp_    c=_1      1.5000    322.8000
+ 2.0   3     cp_    c=_2      1.5000    322.8000
+ 2.0   3     cp_    c=_3      1.5000    322.8000
+ 2.0   2     cp_    ct_       1.4000    321.6716
+ 2.0   6     cp_    ct2_      1.4000    321.6716
+ 2.0   2     cp_    na_       1.4120    257.7752
+ 2.0   2     cp_    n_        1.4200    280.0000
+ 2.0   2     cp_    n=_       1.3850    316.0380
+ 2.0   3     cp_    n=_1      1.3850    316.0380
+ 2.0   3     cp_    n=_2      1.3850    316.0380
+ 2.0   3     cp_    n=_3      1.3850    316.0380
+ 2.0   2     cp_    np_       1.3500    440.0000
+ 2.0   2     cp_    n+_       1.4120    251.3344
+ 2.0   2     cp_    o_        1.3700    384.0000
+ 2.0   2     cp_    o'_       1.3300    297.4852
+ 2.0   2     cp_    op_       1.3700    420.0000
+ 2.0   2     cp_    s_        1.7300    228.0000
+ 2.0   2     cp_    s'_       1.7200    239.8024
+ 2.0   2     cp_    sp_       1.7106    320.0000
+ 2.0   2     cp_    h_        1.0800    363.4164
+ 2.0   2     cp_    p_        1.7000    235.0428
+ 2.0   2     cp_    f_        1.3630    496.0000
+ 2.0   2     cp_    cl_       1.7610    314.0000
+ 2.0   2     cp_    br_       1.9200    223.6000
+ 2.0   2     cp_    i_        2.0410    217.4512
+ 2.0   2     cp_    si_       1.8100    225.1676
+ 2.0   2     ci_    ci_       1.3900    280.0000
+ 2.0   2     ci_    ni_       1.3800    320.0000
+ 2.0   2     ci_    h_        1.0800    363.4164
+ 2.0   2     c=_    c=_       1.3300    655.2000
+ 2.0   3     c=_3   c=_3      1.3300    655.2000
+ 2.0   3     c=_1   c=_3      1.3300    655.2000
+ 2.0   3     c=_2   c=_2      1.4100    480.0000
+ 2.0   3     c=_1   c=_2      1.4800    320.0000
+ 2.0   3     c=_1   c=_1      1.4800    320.0000
+ 2.0   3     c=_2   c=_3      1.4800    320.0000
+ 2.0   2     c=_    ct_       1.4250    337.6424
+ 2.0   6     c=_    ct2_      1.3300    655.2000
+ 2.0   2     c=_    na_       1.4370    273.7168
+ 2.0   2     c=_    n_        1.4100    279.0740
+ 2.0   3     c=_1   ct_       1.4250    337.6424
+ 2.0   3     c=_1   ct2_      1.4250    337.6424
+ 2.0   3     c=_1   na_       1.4370    273.7168
+ 2.0   3     c=_1   n_        1.4100    279.0740
+ 2.0   3     c=_2   ct_       1.4250    337.6424
+ 2.0   3     c=_2   ct2_      1.3300    655.2000
+ 2.0   3     c=_2   na_       1.4370    273.7168
+ 2.0   3     c=_2   n_        1.4100    279.0740
+ 2.0   3     c=_3   ct_       1.4250    337.6424
+ 2.0   3     c=_3   ct2_      1.3300    655.2000
+ 2.0   3     c=_3   na_       1.4370    273.7168
+ 2.0   3     c=_3   n_        1.4100    279.0740
+ 2.0   2     c=_    n=_       1.2600    560.0000
+ 2.0   3     c=_3   n=_3      1.2600    560.0000
+ 2.0   3     c=_1   n=_3      1.2600    560.0000
+ 2.0   3     c=_3   n=_1      1.2600    560.0000
+ 2.0   3     c=_2   n=_2      1.3430    493.5268
+ 2.0   3     c=_1   n=_2      1.4100    331.8740
+ 2.0   3     c=_2   n=_1      1.4100    331.8740
+ 2.0   3     c=_1   n=_1      1.4100    331.8740
+ 2.0   3     c=_3   n=_2      1.4100    331.8740
+ 2.0   3     c=_2   n=_3      1.4100    331.8740
+ 2.0   2     c=_    np_       1.4100    331.8740
+ 2.0   2     c=_    o_        1.3680    355.1988
+ 2.0   2     c=_    op_       1.3550    340.5116
+ 2.0   2     c=_    o'_       1.3550    312.9116
+ 2.0   2     c=_    h_        1.0900    361.6000
+ 2.0   2     c=_    p_        1.7250    250.9988
+ 2.0   2     c=_    s_        1.7750    254.9440
+ 2.0   2     c=_    sp_       1.7450    240.9880
+ 2.0   2     c=_    s'_       1.7450    255.7880
+ 2.0   2     c=_    f_        1.3950    285.1320
+ 2.0   2     c=_    cl_       1.7320    278.5132
+ 2.0   2     c=_    br_       1.8800    253.7008
+ 2.0   2     c=_    i_        2.0660    233.4432
+ 2.0   2     c=_    si_       1.8350    241.0424
+ 2.0   3     c=_1   np_       1.4100    331.8740
+ 2.0   3     c=_1   o_        1.3680    355.1988
+ 2.0   3     c=_1   op_       1.3550    340.5116
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+ 2.0   3     c=_1   h_        1.0900    361.6000
+ 2.0   3     c=_1   p_        1.7250    250.9988
+ 2.0   3     c=_1   s_        1.7750    254.9440
+ 2.0   3     c=_1   sp_       1.7450    240.9880
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+ 2.0   3     c=_1   f_        1.3950    285.1320
+ 2.0   3     c=_1   cl_       1.7320    278.5132
+ 2.0   3     c=_1   br_       1.8800    253.7008
+ 2.0   3     c=_1   i_        2.0660    233.4432
+ 2.0   3     c=_1   si_       1.8350    241.0424
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+ 2.0   3     c=_2   op_       1.3550    340.5116
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+ 2.0   3     c=_2   h_        1.0900    361.6000
+ 2.0   3     c=_2   p_        1.7250    250.9988
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+ 2.0   3     c=_2   sp_       1.7450    240.9880
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+ 2.0   3     c=_2   f_        1.3950    285.1320
+ 2.0   3     c=_2   cl_       1.7320    278.5132
+ 2.0   3     c=_2   br_       1.8800    253.7008
+ 2.0   3     c=_2   i_        2.0660    233.4432
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+ 2.0   3     c=_3   o_        1.3680    355.1988
+ 2.0   3     c=_3   op_       1.3550    340.5116
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+ 2.0   3     c=_3   h_        1.0900    361.6000
+ 2.0   3     c=_3   p_        1.7250    250.9988
+ 2.0   3     c=_3   s_        1.7750    254.9440
+ 2.0   3     c=_3   sp_       1.7450    240.9880
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+ 2.0   3     c=_3   f_        1.3950    285.1320
+ 2.0   3     c=_3   cl_       1.7320    278.5132
+ 2.0   3     c=_3   br_       1.8800    253.7008
+ 2.0   3     c=_3   i_        2.0660    233.4432
+ 2.0   3     c=_3   si_       1.8350    241.0424
+ 2.0   2     cr_    n=_       1.2600    560.0000
+ 2.0   3     cr_    n=_1      1.2600    560.0000
+ 2.0   3     cr_    n=_2      1.2600    560.0000
+ 2.0   3     cr_    n=_3      1.2600    560.0000
+ 2.0   2     cr_    n_        1.3200    388.0000
+ 2.0   2     ct_    ct_       1.2040    800.0000
+ 2.0   2     ct_    nt_       1.1580    880.0000
+ 2.0   2     ct_    na_       1.3820    286.8096
+ 2.0   2     ct_    n_        1.3550    289.4448
+ 2.0   2     ct_    n=_       1.3550    342.2448
+ 2.0   3     ct_    n=_1      1.3550    342.2448
+ 2.0   3     ct_    n=_2      1.3550    342.2448
+ 2.0   3     ct_    n=_3      1.3550    342.2448
+ 2.0   2     ct_    n+_       1.3820    278.3768
+ 2.0   2     ct_    o_        1.3130    367.8164
+ 2.0   2     ct_    s_        1.7200    271.4328
+ 2.0   2     ct_    op_       1.3000    346.4680
+ 2.0   2     ct_    o'_       1.3000    318.8680
+ 2.0   2     ct_    sp_       1.6900    256.0344
+ 2.0   2     ct_    s'_       1.6900    270.8344
+ 2.0   2     ct_    p_        1.6700    273.4668
+ 2.0   2     ct_    h_        1.0530    316.9016
+ 2.0   2     ct_    f_        1.3400    278.3932
+ 2.0   2     ct_    cl_       1.6770    292.1952
+ 2.0   2     ct_    br_       1.8250    268.8528
+ 2.0   2     ct_    i_        2.0110    248.9268
+ 2.0   2     ct_    si_       1.7800    267.2964
+ 2.0   6     ct2_   ct2_      1.2040    800.0000
+ 2.0   6     ct2_   nt_       1.1580    880.0000
+ 2.0   6     ct2_   na_       1.3820    286.8096
+ 2.0   6     ct2_   n_        1.3550    289.4448
+ 2.0   6     ct2_   n=_       1.2600    560.0000
+ 2.0   6     ct2_   n=_1      1.3550    342.2448
+ 2.0   6     ct2_   n=_2      1.2600    560.0000
+ 2.0   6     ct2_   n=_3      1.2600    560.0000
+ 2.0   6     ct2_   n+_       1.3820    278.3768
+ 2.0   6     ct2_   o_        1.3130    367.8164
+ 2.0   6     ct2_   s_        1.7200    271.4328
+ 2.0   6     ct2_   op_       1.3000    346.4680
+ 2.0   6     ct2_   o'_       1.1600    615.3220
+ 2.0   6     ct2_   sp_       1.6900    256.0344
+ 2.0   6     ct2_   s'_       1.6000    510.2775
+ 2.0   6     ct2_   p_        1.6700    273.4668
+ 2.0   6     ct2_   h_        1.0530    316.9016
+ 2.0   6     ct2_   f_        1.3400    278.3932
+ 2.0   6     ct2_   cl_       1.6770    292.1952
+ 2.0   6     ct2_   br_       1.8250    268.8528
+ 2.0   6     ct2_   i_        2.0110    248.9268
+ 2.0   6     ct2_   si_       1.7800    267.2964
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+ 2.0   2     na_    np_       1.3670    274.4968
+ 2.0   2     na_    n=_       1.3670    274.4968
+ 2.0   3     na_    n=_1      1.3670    274.4968
+ 2.0   3     na_    n=_2      1.3670    274.4968
+ 2.0   3     na_    n=_3      1.3670    274.4968
+ 2.0   2     na_    n+_       1.3940    211.1592
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+ 2.0   2     na_    sp_       1.7020    190.9752
+ 2.0   2     na_    s'_       1.7020    205.7752
+ 2.0   2     na_    p_        1.6820    210.5400
+ 2.0   2     na_    h_        1.0260    457.4592
+ 2.0   2     na_    f_        1.3520    200.9852
+ 2.0   2     na_    cl_       1.6890    226.4260
+ 2.0   2     na_    br_       1.8370    203.8340
+ 2.0   2     na_    i_        2.0230    184.0104
+ 2.0   2     na_    si_       1.7920    204.4236
+ 2.0   2     n_     n_        1.3400    220.0000
+ 2.0   2     n_     np_       1.3400    272.8000
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+ 2.0   3     n_     n=_3      1.3400    272.8000
+ 2.0   2     n_     n+_       1.3670    210.6360
+ 2.0   2     n_     o_        1.2980    301.2632
+ 2.0   2     n_     s_        1.7050    210.6208
+ 2.0   2     n_     op_       1.2850    267.1080
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+ 2.0   2     n_     sp_       1.6750    193.4844
+ 2.0   2     n_     s'_       1.6750    208.2844
+ 2.0   2     n_     p_        1.6550    219.9524
+ 2.0   2     n_     h_        1.0260    483.4512
+ 2.0   2     n_     f_        1.3250    189.3856
+ 2.0   2     n_     cl_       1.6620    227.5604
+ 2.0   2     n_     br_       1.8100    206.3980
+ 2.0   2     n_     i_        1.9960    186.6972
+ 2.0   2     n_     si_       1.7650    216.8064
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+ 2.0   2     np_    n=_       1.3400    325.6000
+ 2.0   3     np_    n=_1      1.3400    325.6000
+ 2.0   3     np_    n=_2      1.3400    325.6000
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+ 2.0   2     np_    n+_       1.3670    263.4360
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+ 2.0   2     np_    sp_       1.6750    246.2844
+ 2.0   2     np_    p_        1.6550    272.7524
+ 2.0   2     np_    h_        1.0260    483.4512
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+ 2.0   2     n=_    n=_       1.2100    651.2000
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+ 2.0   3     n=_1   n=_2      1.3400    325.6000
+ 2.0   3     n=_1   n=_1      1.3400    325.6000
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+ 2.0   3     n=_1   o_        1.2980    354.0632
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+ 2.0   3     n=_2   o_        1.2980    354.0632
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+ 2.0   3     n=_3   o_        1.2980    354.0632
+ 2.0   2     n=_    o'_       1.1600    575.8720
+ 2.0   3     n=_1   o'_       1.2850    292.3080
+ 2.0   3     n=_2   o'_       1.2225    434.0900
+ 2.0   3     n=_3   o'_       1.1600    575.8720
+ 2.0   2     n=_    o-_       1.2850    319.9080
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+ 2.0   3     n=_3   o-_       1.2850    319.9080
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+ 2.0   2     n=_    s_        1.7050    263.4208
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+ 2.0   2     n=_    sp_       1.6750    246.2844
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+ 2.0   3     n=_2   sp_       1.6750    246.2844
+ 2.0   2     n=_3   sp_       1.6750    246.2844
+ 2.0   2     n=_    s'_       1.5900    489.2400
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+ 2.0   3     n=_2   s'_       1.6325    375.1624
+ 2.0   3     n=_3   s'_       1.5900    489.2400
+ 2.0   2     n=_    p_        1.6550    272.7524
+ 2.0   2     n=_    h_        1.0380    551.2061
+ 2.0   2     n=_    f_        1.3250    242.1856
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+ 2.0   3     n=_1   h_        1.0380    551.2061
+ 2.0   3     n=_1   f_        1.3250    242.1856
+ 2.0   3     n=_1   cl_       1.6620    280.3604
+ 2.0   3     n=_1   br_       1.8100    259.1980
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+ 2.0   3     n=_2   h_        1.0380    551.2061
+ 2.0   3     n=_2   f_        1.3250    242.1856
+ 2.0   3     n=_2   cl_       1.6620    280.3604
+ 2.0   3     n=_2   br_       1.8100    259.1980
+ 2.0   3     n=_2   i_        1.9960    239.4972
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+ 2.0   3     n=_3   h_        1.0380    551.2061
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+ 2.0   3     n=_3   br_       1.8100    259.1980
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+ 2.0   2     n+_    s'_       1.7020    198.0952
+ 2.0   2     n+_    p_        1.6820    209.1536
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+ 2.0   2     n+_    cl_       1.6890    217.7248
+ 2.0   2     n+_    br_       1.8370    196.5940
+ 2.0   2     n+_    i_        2.0230    177.2764
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+ 2.0   2     nz_    nz_       1.0976   1632.4955
+ 2.0   2     nt_    nt_       1.0976   1632.4955
+ 2.0   2     o_     o_        1.2080    833.6868
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+ 2.0   2     o_     br_       1.7980    284.7988
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+ 2.0   2     o'_    s_        1.5900    360.4188
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+ 2.0   2     o'_    s'_       1.5400    421.5188
+ 2.0   2     o'_    p_        1.4800    524.0000
+ 2.0   2     o'_    h_        0.9830    458.4610
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+ 2.0   2     o'_    cl_       1.6070    251.7939
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+ 2.0   2     o'_    i_        1.9410    213.2317
+ 2.0   2     o'_    si_       1.6500    454.7464
+ 2.0   2     op_    op_       1.2300    300.0000
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+ 2.0   2     op_    p_        1.6300    286.0904
+ 2.0   2     op_    h_        0.9830    486.0610
+ 2.0   2     op_    f_        1.2700    231.6505
+ 2.0   2     op_    cl_       1.6070    279.3939
+ 2.0   2     op_    br_       1.7550    260.8954
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+ 2.0   2     op_    si        1.5870    292.2400
+ 2.0   2     o-_    p_        1.4800    428.0000
+ 2.0   2     s_     s_        2.0547    180.0000
+ 2.0   2     s_     sp_       2.0400    175.1260
+ 2.0   2     s_     s'_       2.0400    189.9260
+ 2.0   2     s_     p_        2.0200    186.8792
+ 2.0   2     s_     h_        1.3300    274.1288
+ 2.0   2     s_     f_        1.6900    204.8184
+ 2.0   2     s_     cl_       2.0270    212.0812
+ 2.0   2     s_     br_       2.1750    187.8836
+ 2.0   2     s_     i_        2.3610    167.7624
+ 2.0   2     s_     si_       2.1300    177.2928
+ 2.0   2     s'_    s'_       1.9700    320.0000
+ 2.0   2     s'_    p_        1.9700    255.2524
+ 2.0   2     s'_    h_        1.3730    316.8138
+ 2.0   2     s'_    f_        1.6600    195.3021
+ 2.0   2     s'_    cl_       1.9970    211.1368
+ 2.0   2     s'_    br_       2.1450    187.6017
+ 2.0   2     s'_    i_        2.3310    167.6272
+ 2.0   2     s'_    si_       2.0800    247.5744
+ 2.0   2     s-_    p_        1.9800    210.9800
+ 2.0   2     sp_    sp_       2.0100    160.0000
+ 2.0   2     sp_    s'_       1.9900    240.0000
+ 2.0   2     sp_    p_        1.9900    175.1796
+ 2.0   2     sp_    h_        1.3730    236.5449
+ 2.0   2     sp_    f_        1.6600    180.5021
+ 2.0   2     sp_    cl_       1.9970    196.3368
+ 2.0   2     sp_    br_       2.1450    172.8017
+ 2.0   2     sp_    i_        2.3310    152.8272
+ 2.0   2     sp_    si_       2.1000    167.4260
+ 2.0   2     p_     p_        1.9700    176.0000
+ 2.0   2     p_     h_        1.4300    224.0000
+ 2.0   2     p_     f_        1.5400    230.3664
+ 2.0   2     p_     cl_       2.0430    208.8228
+ 2.0   2     p_     br_       2.1800    183.1472
+ 2.0   2     p_     i_        2.3110    162.7080
+ 2.0   2     p_     si_       1.9170    168.2072
+ 2.0   2     h_     h_        0.7461    398.7301
+ 2.0   2     h_     f_        1.0230    520.7304
+ 2.0   2     h_     cl_       1.3600    345.9024
+ 2.0   2     h_     br_       1.5080    314.1728
+ 2.0   2     h_     i_        1.6940    292.0432
+ 2.0   2     h_     si_       1.4630    288.3168
+ 2.0   2     d_     d_        0.7416    398.2392
+ 2.0   2     f_     f_        1.4170    259.0683
+ 2.0   2     f_     cl_       1.6470    207.1180
+ 2.0   2     f_     br_       1.7950    193.5000
+ 2.0   2     f_     i_        1.9810    174.1664
+ 2.0   2     f_     si_       1.5870    297.3400
+ 2.0   2     cl_    cl_       1.9880    236.5339
+ 2.0   2     cl_    br_       2.1320    209.1876
+ 2.0   2     cl_    i_        2.3180    189.3396
+ 2.0   2     cl_    si_       2.0870    207.9748
+ 2.0   2     br_    br_       2.2900    175.6329
+ 2.0   2     br_    i_        2.4660    165.6156
+ 2.0   2     br_    si_       2.2350    180.2320
+ 2.0   2     i_     i_        2.6620    123.2110
+ 2.0   2     i_     si_       2.4210    158.9664
+ 2.0   2     si_    si_       2.1900    144.0000
+
+#quadratic_angle      cff91_auto
+
+> E = K2 * (Theta - Theta0)^2
+
+!Ver  Ref     I     J     K       Theta0         K2
+!---- ---    ----  ----  ----    --------     -------
+ 2.0   2     c3m_  c3m_  c3m_     60.0000     46.0000       
+ 2.0   2     c3m_  c3m_  *7      109.5000     46.0000       
+ 2.0   2     c4m_  c3m_  *7      109.5000     46.0000       
+ 2.0   2     c_    c3m_  *7      109.5000     46.0000       
+ 2.0   2     n_    c3m_  *6      109.5000     50.0000       
+ 2.0   2     n3m_  c3m_  *6      109.5000     50.0000       
+ 2.0   2     n4m_  c3m_  *6      109.5000     50.0000       
+ 2.0   2     n3m_  c3m_  c3m_     60.0000     50.0000       
+ 2.0   2     n3m_  c3m_  n3m_     60.0000     50.0000       
+ 2.0   2     n_    c3m_  c_      112.0000     50.0000       
+ 2.0   2     n_    c3m_  c3m_    112.0000     50.0000       
+ 2.0   2     n_    c3m_  c4m_    112.0000     50.0000       
+ 2.0   2     o_    c3m_  *5      109.5000     70.0000       
+ 2.0   2     o'_   c3m_  *5      109.5000     70.0000       
+ 2.0   2     o3e_  c3m_  *5      109.5000     70.0000       
+ 2.0   2     o3e_  c3m_  c3m_     60.0000     70.0000       
+ 2.0   2     o4e_  c3m_  *5      109.5000     70.0000       
+ 2.0   2     s_    c3m_  *4      109.5000     62.0000       
+ 2.0   2     s'_   c3m_  *4      109.5000     62.0000       
+ 2.0   2     s3e_  c3m_  *4      109.5000     62.0000       
+ 2.0   2     s3e_  c3m_  c3m_     60.0000     62.0000       
+ 2.0   2     s3e_  c3m_  s3e_     60.0000     62.0000       
+ 2.0   2     s4e_  c3m_  *4      109.5000     62.0000       
+ 2.0   2     h_    c3m_  *2      109.5000     44.0000       
+ 2.0   2     f_    c3m_  *3      107.8000     95.0000
+ 2.0   2     f_    c3m_  h_      107.1000     62.0000
+ 2.0   2     si_   c3m_  *1      112.3000     34.6000
+ 2.0   2     *     c3m_  *       109.5000     60.0000       
+ 2.0   2     c4m_  c4m_  c4m_     95.0000     46.0000       
+ 2.0   2     c4m_  c4m_  n4m_     88.3400     50.0000       
+ 2.0   2     c4m_  c4m_  o4e_     91.8400     70.0000       
+ 2.0   2     c4m_  c4m_  s4e_     94.5900     62.0000       
+ 2.0   2     c3m_  c4m_  *7      109.5000     46.0000       
+ 2.0   2     c4m_  c4m_  *7      109.5000     46.0000       
+ 2.0   2     c4m_  c4m_  o_      121.0000     46.0000       
+ 2.0   2     c_    c4m_  *7      109.5000     46.0000       
+ 2.0   2     n_    c4m_  *6      109.5000     50.0000       
+ 2.0   2     n3m_  c4m_  *6      109.5000     50.0000       
+ 2.0   2     n4m_  c4m_  *6      109.5000     50.0000       
+ 2.0   2     n4m_  c4m_  n4m_     88.4000     50.0000       
+ 2.0   2     n4m_  c4m_  o4m_     90.0000     70.0000       
+ 2.0   2     n4m_  c4m_  s4m_     89.0000     62.0000       
+ 2.0   2     n_    c4m_  c_      112.0000     50.0000       
+ 2.0   2     n_    c4m_  c3m_    112.0000     50.0000       
+ 2.0   2     n_    c4m_  c4m_    112.0000     50.0000       
+ 2.0   2     o_    c4m_  *5      109.5000     70.0000       
+ 2.0   2     o'_   c4m_  *5      109.5000     70.0000       
+ 2.0   2     o3e_  c4m_  *5      109.5000     70.0000       
+ 2.0   2     o4e_  c4m_  *5      109.5000     70.0000       
+ 2.0   2     o4e_  c4m_  o4e_     90.0000     70.0000       
+ 2.0   2     o4e_  c4m_  s4e_     89.0000     70.0000       
+ 2.0   2     s_    c4m_  *4      109.5000     62.0000       
+ 2.0   2     s'_   c4m_  *4      109.5000     62.0000       
+ 2.0   2     s3e_  c4m_  *4      109.5000     62.0000       
+ 2.0   2     s4e_  c4m_  s4e_     91.0000     62.0000       
+ 2.0   2     s4e_  c4m_  *4      109.5000     62.0000       
+ 2.0   2     h_    c4m_  *2      109.5000     44.0000       
+ 2.0   2     f_    c4m_  *3      107.8000     95.0000
+ 2.0   2     f_    c4m_  h_      107.1000     62.0000
+ 2.0   2     si_   c4m_  *1      112.3000     34.6000
+ 2.0   2     *     c4m_  *       109.5000     60.0000       
+ 2.0   2     c3m_  c_    *7      109.5000     46.0000       
+ 2.0   2     c4m_  c_    *7      109.5000     46.0000       
+ 2.0   2     n3m_  c_    *6      109.5000     50.0000       
+ 2.0   2     n4m_  c_    *6      109.5000     50.0000       
+ 2.0   2     n3m_  c_    c_      114.0000     50.0000       
+ 2.0   2     n4m_  c_    c_      114.0000     50.0000       
+ 2.0   2     n_    c_    c3m_    114.0000     50.0000       
+ 2.0   2     n_    c_    c4m_    114.0000     50.0000       
+ 2.0   2     s3m_  c_    *4      109.5000     62.0000       
+ 2.0   2     s4m_  c_    *4      109.5000     62.0000       
+ 2.0   2     c3m_  c'_   *9      120.0000     40.0000       
+ 2.0   2     c4m_  c'_   *9      120.0000     40.0000       
+ 2.0   2     n3m_  c'_   *8      120.0000     53.5000       
+ 2.0   2     n4m_  c'_   *8      120.0000     53.5000       
+ 2.0   2     s3e_  c'_   *5      120.0000     40.0000       
+ 2.0   2     s4e_  c'_   *5      120.0000     40.0000       
+ 2.0   2     n3m_  c'_   c_      114.0000     82.0000       
+ 2.0   2     n4m_  c'_   c_      114.0000     82.0000       
+ 2.0   2     o'_   c'_   n3m_    125.0000    145.0000       
+ 2.0   2     o'_   c'_   n4m_    123.0000    145.0000       
+ 2.0   2     c3m_  cp_   *7      120.0000     80.0000       
+ 2.0   2     c4m_  cp_   *7      120.0000     80.0000       
+ 2.0   2     n3m_  cp_   *6      120.0000    102.0000       
+ 2.0   2     n4m_  cp_   *6      120.0000    102.0000       
+ 2.0   2     s3e_  cp_   *4      120.0000     89.0000       
+ 2.0   2     s4e_  cp_   *4      120.0000     89.0000       
+ 2.0   2     c3m_  c=_   *7      120.0000     36.2000       
+ 2.0   2     c4m_  c=_   *7      120.0000     36.2000       
+ 2.0   2     n3m_  c=_   *6      120.0000     90.0000       
+ 2.0   2     n4m_  c=_   *6      120.0000     90.0000       
+ 2.0   2     s3e_  c=_   *4      120.0000     40.0000       
+ 2.0   2     s4e_  c=_   *4      120.0000     40.0000       
+ 2.0   2     c3m_  na_   *9      109.0000     80.0000       
+ 2.0   2     c4m_  na_   *9      109.0000     80.0000       
+ 2.0   2     n3m_  na_   *8      109.0000     80.0000       
+ 2.0   2     n4m_  na_   *8      109.0000     80.0000       
+ 2.0   2     s3e_  na_   *5      109.0000     80.0000       
+ 2.0   2     s4e_  na_   *5      109.0000     80.0000       
+ 2.0   2     c_    n3m_  *9      114.0000     80.0000       
+ 2.0   2     c_    n3m_  c3m_    113.0000     80.0000       
+ 2.0   2     c3m_  n3m_  c3m_     60.0000     80.0000       
+ 2.0   2     n_    n3m_  *8      109.0000     80.0000       
+ 2.0   2     n3m_  n3m_  *8      109.0000     80.0000       
+ 2.0   2     n4m_  n3m_  *8      109.0000     80.0000       
+ 2.0   2     o_    n3m_  *7      109.0000     80.0000       
+ 2.0   2     o'_   n3m_  *6      114.0000     80.0000       
+ 2.0   2     s_    n3m_  *5      109.0000     80.0000       
+ 2.0   2     s3e_  n3m_  *5      109.0000     80.0000       
+ 2.0   2     s4e_  n3m_  *5      109.0000     80.0000       
+ 2.0   2     s'_   n3m_  *4      114.0000     80.0000       
+ 2.0   2     h_    n3m_  *3      110.0000     41.6000       
+ 2.0   2     h_    n3m_  c3m_    110.0000     41.6000       
+ 2.0   2     f_    n3m_  *2      109.0000     80.0000
+ 2.0   2     si_   n3m_  *1      109.0000     41.6000
+ 2.0   2     *     n3m_  *       109.0000     80.0000       
+ 2.0   2     c_    n4m_  *9      110.0000     80.0000       
+ 2.0   2     c4m_  n4m_  c4m_     91.3800     80.0000       
+ 2.0   2     n_    n4m_  *8      109.0000     80.0000       
+ 2.0   2     n3m_  n4m_  *8      109.0000     80.0000       
+ 2.0   2     n4m_  n4m_  *8      109.0000     80.0000       
+ 2.0   2     o_    n4m_  *7      109.0000     80.0000       
+ 2.0   2     o'_   n4m_  *6      114.0000     80.0000       
+ 2.0   2     s_    n4m_  *5      109.0000     80.0000       
+ 2.0   2     s3e_  n4m_  *5      109.0000     80.0000       
+ 2.0   2     s4e_  n4m_  *5      109.0000     80.0000       
+ 2.0   2     s'_   n4m_  *4      114.0000     80.0000       
+ 2.0   2     h_    n4m_  *3      110.0000     41.6000       
+ 2.0   2     h_    n4m_  c4m_    110.0000     41.6000       
+ 2.0   2     f_    n4m_  *2      109.0000     80.0000
+ 2.0   2     si_   n4m_  *1      109.0000     41.6000
+ 2.0   2     *     n4m_  *       109.0000     80.0000       
+ 2.0   2     c3m_  n_    *9      120.0000     50.0000       
+ 2.0   2     c4m_  n_    *9      120.0000     50.0000       
+ 2.0   2     s3e_  n_    *5      120.0000     50.0000       
+ 2.0   2     s4e_  n_    *5      120.0000     50.0000       
+ 2.0   2     c3m_  np_   *7      120.0000     75.0000       
+ 2.0   2     c4m_  np_   *7      120.0000     75.0000       
+ 2.0   2     s3e_  np_   *4      120.0000     75.0000       
+ 2.0   2     s4e_  np_   *4      120.0000     75.0000       
+ 2.0   2     c3m_  o_    *7      109.5000     60.0000       
+ 2.0   2     c4m_  o_    *7      109.5000     60.0000       
+ 2.0   2     c3m_  o3e_  c3m_     58.9580     60.0000       
+ 2.0   2     c4m_  o4e_  c4m_     91.7370     60.0000       
+ 2.0   2     n3m_  o_    *6      120.0000     72.0000       
+ 2.0   2     n4m_  o_    *6      120.0010     72.0000       
+ 2.0   2     s3e_  o_    *4      109.5000     60.0000       
+ 2.0   2     s4e_  o_    *4      109.5000     60.0000       
+ 2.0   2     *     op_   *       108.0000     75.0000       
+ 2.0   2     si_   op_   *1      106.0000     27.5000       
+ 2.0   2     c3m_  s_    *7       99.0000     58.0000       
+ 2.0   2     c4m_  s_    *7       99.0000     58.0000       
+ 2.0   2     n3m_  s_    *6      113.1000     42.3000       
+ 2.0   2     n4m_  s_    *6      113.1000     42.3000       
+ 2.0   2     s3e_  s_    *4      103.5000     75.0000       
+ 2.0   2     s4e_  s_    *4      103.5000     75.0000       
+ 2.0   2     c3m_  s3e_  c3m_     44.5000     58.0000       
+ 2.0   2     c3m_  s3e_  *7       99.0000     58.0000       
+ 2.0   2     c4m_  s3e_  *7       99.0000     58.0000       
+ 2.0   2     c_    s3e_  *7       99.0000     58.0000       
+ 2.0   2     n_    s3e_  *6      113.1000     42.3000       
+ 2.0   2     n3m_  s3e_  *6      113.1000     42.3000       
+ 2.0   2     n4m_  s3e_  *6      113.1000     42.3000       
+ 2.0   2     o_    s3e_  *5      113.1000     42.3000       
+ 2.0   2     o'_   s3e_  *5      113.1000     42.3000       
+ 2.0   2     s3e_  s3e_  *4      103.5000     75.0000       
+ 2.0   2     s4e_  s3e_  *4      103.5000     75.0000       
+ 2.0   2     s'_   s3e_  *4      109.5000     75.0000       
+ 2.0   2     s_    s3e_  *4      109.5000     75.0000       
+ 2.0   2     h_    s3e_  *2      112.0000     31.8000       
+ 2.0   2     f_    s3e_  *3      109.5000     75.0000
+ 2.0   2     si_   s3e_  *1      109.5000     48.0000       
+ 2.0   2     *     s3e_  *       109.5000     75.0000       
+ 2.0   2     c4m_  s4e_  c4m_     85.9200     58.0000       
+ 2.0   2     c3m_  s4e_  *7       99.0000     58.0000       
+ 2.0   2     c4m_  s4e_  *7       99.0000     58.0000       
+ 2.0   2     c_    s4e_  *7       99.0000     58.0000       
+ 2.0   2     n_    s4e_  *6      113.1000     42.3000       
+ 2.0   2     n3m_  s4e_  *6      113.1000     42.3000       
+ 2.0   2     n4m_  s4e_  *6      113.1000     42.3000       
+ 2.0   2     o_    s4e_  *5      113.1000     42.3000       
+ 2.0   2     o'_   s4e_  *5      113.1000     42.3000       
+ 2.0   2     s3e_  s4e_  *4      103.5000     75.0000       
+ 2.0   2     s4e_  s4e_  *4      103.5000     75.0000       
+ 2.0   2     s'_   s4e_  *4      109.5000     75.0000       
+ 2.0   2     s_    s4e_  *4      109.5000     75.0000       
+ 2.0   2     h_    s4e_  *2      112.0000     31.8000       
+ 2.0   2     f_    s4e_  *3      109.5000     75.0000
+ 2.0   2     si_   s4e_  *1      109.5000     48.0000       
+ 2.0   2     *     s4e_  *       109.5000     75.0000       
+ 2.0   2     c3m_  sp_   *7       92.5670    126.5060       
+ 2.0   2     c4m_  sp_   *7       92.5670    126.5060       
+ 2.0   2     c3m_  p_    *9      109.5000     45.0000       
+ 2.0   2     c4m_  p_    *9      109.5000     45.0000       
+ 2.0   2     c3m_  si_   *7      113.5000     44.4000       
+ 2.0   2     c4m_  si_   *7      113.5000     44.4000       
+ 2.0   2     c_    c_    *7      109.5000     46.0000       
+ 2.0   2     n_    c_    *6      109.5000     50.0000       
+ 2.0   2     n_    c_    c_      114.0000     50.0000       
+ 2.0   2     o_    c_    *5      109.5000     70.0000       
+ 2.0   2     s_    c_    *4      109.5000     62.0000       
+ 2.0   2     s'_   c_    *4      109.5000     62.0000       
+ 2.0   2     c_    c_    o_      110.5000     46.0000       
+ 2.0   2     c_    c_    s_      115.0000     46.0000       
+ 2.0   2     h_    c_    *2      109.5000     44.0000       
+ 2.0   2     f_    c_    *3      107.8000     95.0000       
+ 2.0   2     f_    c_    h_      107.1000     62.0000       
+ 2.0   2     si_   c_    *1      112.3000     34.6000       
+ 2.0   2     *     c_    *       109.5000     60.0000       
+ 2.0   2     c_    c'_   c_      115.0000     40.0000       
+ 2.0   2     c_    c'_   *9      120.0000     40.0000       
+ 2.0   2     n_    c'_   *8      120.0000     53.5000       
+ 2.0   2     o_    c'_   *7      110.0000    122.0000       
+ 2.0   2     o'_   c'_   *6      120.0000     68.0000       
+ 2.0   2     s_    c'_   *5      120.0000     40.0000       
+ 2.0   2     s'_   c'_   *4      123.0000     80.0000       
+ 2.0   2     h_    c'_   *2      110.0000     55.0000       
+ 2.0   2     n_    c'_   n_      120.0000    102.0000       
+ 2.0   2     n_    c'_   c_      114.0000     82.0000       
+ 2.0   2     o'_   c'_   o_      123.0000    145.0000       
+ 2.0   2     o'_   c'_   h_      120.0000     55.0000       
+ 2.0   2     o'_   c'_   n_      123.0000    145.0000       
+ 2.0   2     h_    c'_   h_      117.0200     26.3900       
+ 2.0   2     f_    c'_   *3      120.0000     99.0000       
+ 2.0   2     si_   c'_   *1      120.0000     34.6000       
+ 2.0   2     *     c'_   *       120.0000     65.0000       
+ 2.0   2     c_    cp_   *7      120.0000     80.0000       
+ 2.0   2     n_    cp_   *6      120.0000    102.0000       
+ 2.0   2     o_    cp_   *5      120.0000     60.0000       
+ 2.0   2     o'_   cp_   *5      120.0000     60.0000       
+ 2.0   2     s_    cp_   *4      120.0000     89.0000       
+ 2.0   2     s_    cp_   c_      114.0000     89.0000       
+ 2.0   2     s'_   cp_   *4      120.0000     60.0000       
+ 2.0   2     h_    cp_   *2      120.0000     37.0000       
+ 2.0   2     f_    cp_   *3      120.0000     99.0000       
+ 2.0   2     si_   cp_   *1      120.0000     34.6000       
+ 2.0   2     *     cp_   *       120.0000     65.0000       
+ 2.0   2     c_    c=_   *7      120.0000     36.2000       
+ 2.0   2     n_    c=_   *6      120.0000     90.0000       
+ 2.0   2     o_    c=_   *5      120.0000     68.0000       
+ 2.0   2     o'_   c=_   *5      120.0000     68.0000       
+ 2.0   2     s'_   c=_   *4      120.0000     40.0000       
+ 2.0   2     s_    c=_   *4      120.0000     40.0000       
+ 2.0   2     h_    c=_   *2      120.0000     37.5000       
+ 2.0   2     f_    c=_   *3      120.0000     96.0000       
+ 2.0   2     si_   c=_   *1      120.0000     34.6000       
+ 2.0   2     *     c=_   *       120.0000     60.0000       
+ 2.0   2     *     ct_   *       180.0000    200.0000       
+ 2.0   6     *     ct2_  *       180.0000    200.0000       
+ 2.0   2     c_    na_   *9      109.0000     80.0000       
+ 2.0   2     n_    na_   *8      109.0000     80.0000       
+ 2.0   2     o_    na_   *7      109.0000     80.0000       
+ 2.0   2     o'_   na_   *6      114.0000     80.0000       
+ 2.0   2     s_    na_   *5      109.0000     80.0000       
+ 2.0   2     s'_   na_   *4      114.0000     80.0000       
+ 2.0   2     f_    na_   *2      109.0000     80.0000       
+ 2.0   2     h_    na_   *3      110.0000     41.6000       
+ 2.0   2     si_   na_   *1      109.0000     41.6000       
+ 2.0   2     *     na_   *       109.0000     80.0000       
+ 2.0   2     c_    n_    *9      120.0000     50.0000       
+ 2.0   2     n_    n_    *8      120.0000     50.0000       
+ 2.0   2     o_    n_    *7      120.0000     50.0000       
+ 2.0   2     o'_   n_    *6      120.0000     80.0000       
+ 2.0   2     s_    n_    *5      120.0000     50.0000       
+ 2.0   2     s'_   n_    *4      120.0000     70.0000       
+ 2.0   2     f_    n_    *2      120.0000     50.0000       
+ 2.0   2     h_    n_    *3      122.0000     35.0000       
+ 2.0   2     si_   n_    *1      120.0000     35.0000       
+ 2.0   2     *     n_    *       120.0000     50.0000       
+ 2.0   2     c_    np_   *7      120.0000     75.0000       
+ 2.0   2     n_    np_   *6      120.0000     75.0000       
+ 2.0   2     o_    np_   *5      120.0000     75.0000       
+ 2.0   2     o'_   np_   *5      120.0000     75.0000       
+ 2.0   2     s_    np_   *4      120.0000     75.0000       
+ 2.0   2     s'_   np_   *4      120.0000     75.0000       
+ 2.0   2     f_    np_   *2      120.0000     75.0000       
+ 2.0   2     h_    np_   *3      120.0000     27.5000       
+ 2.0   2     si_   np_   *1      120.0000     27.5000       
+ 2.0   2     *     np_   *       120.0000     75.0000       
+ 2.0   2     *     nt_   *       180.0        50.0          
+ 2.0   2     c_    o_    *7      109.5000     60.0000       
+ 2.0   2     n_    o_    *6      120.0000     72.0000       
+ 2.0   2     o_    o_    *5      109.5000     60.0000       
+ 2.0   2     o'_   o_    *5      109.5000     60.0000       
+ 2.0   2     s_    o_    *4      109.5000     60.0000       
+ 2.0   2     s'_   o_    *4      109.5000     60.0000       
+ 2.0   2     h_    o_    *2      109.0000     58.5000       
+ 2.0   2     h_    o*_   h_      104.5000     50.0000       
+ 2.0   2     f_    o_    *3      109.5000     60.0000       
+ 2.0   2     si_   o_    *1      124.1000     56.4000       
+ 2.0   2     si_   o_    si      149.8000     31.1000       
+ 2.0   2     *     o_    *       109.5000     60.0000       
+ 2.0   2     c_    s_    *7      102.0000     58.0000       
+ 2.0   2     n_    s_    *6      113.1000     42.3000       
+ 2.0   2     o_    s_    *5      113.1000     42.3000       
+ 2.0   2     o'_   s_    *5      113.1000     42.3000       
+ 2.0   2     s_    s_    *4      103.5000     75.0000       
+ 2.0   2     s'_   s_    *4      109.5000     75.0000       
+ 2.0   2     h_    s_    *2      112.0000     31.8000       
+ 2.0   2     f_    s_    *3      109.5000     75.0000       
+ 2.0   2     si_   s_    *1      109.5000     48.0000       
+ 2.0   2     *     s_    *       109.5000     50.0000       
+ 2.0   2     c_    sp_   *7       92.5670    126.5060       
+ 2.0   2     n_    sp_   *6       92.5670    126.5060       
+ 2.0   2     o_    sp_   *5       92.5670    126.5060       
+ 2.0   2     o'_   sp_   *5       92.5670    126.5060       
+ 2.0   2     s_    sp_   *4       92.5670    126.5060       
+ 2.0   2     s'_   sp_   *4       92.5670    126.5060       
+ 2.0   2     h_    sp_   *2       96.0000     48.0000       
+ 2.0   2     f_    sp_   *3       92.5670    126.5060       
+ 2.0   2     si_   sp_   *1       96.0000     48.0000       
+ 2.0   2     *     sp_   *        92.5670    120.0000       
+ 2.0   2     c_    p_    *9      109.5000     45.0000       
+ 2.0   2     n_    p_    *8      109.5000     45.0000       
+ 2.0   2     o_    p_    *7      109.5000     45.0000       
+ 2.0   2     o'_   p_    *6      120.0000    110.0000       
+ 2.0   2     s_    p_    *5      109.5000     45.0000       
+ 2.0   2     s'_   p_    *4      120.0000    100.0000       
+ 2.0   2     h_    p_    *2      109.5000     45.0000       
+ 2.0   2     f_    p_    *3      109.5000     45.0000       
+ 2.0   2     si_   p_    *1      109.5000     30.0000       
+ 2.0   2     *     p_    *       109.5000     45.0000       
+ 2.0   2     c_    si_   *7      113.5000     44.4000       
+ 2.0   2     n_    si_   *6      113.5000     44.4000       
+ 2.0   2     o_    si_   *5      113.1000     42.3000       
+ 2.0   2     s_    si_   *4      113.1000     42.3000       
+ 2.0   2     h_    si_   *2      112.0000     31.8000       
+ 2.0   2     f_    si_   *3      117.3000     44.1000       
+ 2.0   2     si_   si_   *1      113.4000     33.3000       
+ 2.0   2     *     si_   *       113.5000     44.4000       
+                                                            
+
+
+#torsion_1      cff91_auto
+
+> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
+
+!Ver  Ref     I     J      K      L           Kphi        n           Phi0
+!---- ---    ----  ----   ----   ----      -------      ------     -------
+ 2.0   2     *     c_     n3n_   *          0.0500        3         0.
+ 2.0   2     *     c'_    n3n_   *          0.7000        2       180.
+ 2.0   2     *     cp_    n3n_   *          0.5000        2       180.
+ 2.0   2     *     c=_    n3n_   *          0.5000        2       180.
+ 2.0   3     *     c=_1   n3n_   *          0.7000        2       180.
+ 2.0   3     *     c=_2   n3n_   *          0.7000        2       180.
+ 2.0   3     *     c=_3   n3n_   *          0.7000        2       180.
+ 2.0   2     *     ct_    n3n_   *          0.0000        0         0.
+ 2.0   2     *     na_    n3n_   *          0.0000        0         0.
+ 2.0   2     *     n_     n3n_   *          0.0500        2       180.
+ 2.0   2     *     n3n_   n3n_   *          0.0500        2       180.
+ 2.0   2     *     np_    n3n_   *          0.0500        2       180.
+ 2.0   2     *     n=_    n3n_   *          0.0500        2       180.
+ 2.0   3     *     n=_1   n3n_   *          0.0500        2       180.
+ 2.0   3     *     n=_2   n3n_   *          0.0500        2       180.
+ 2.0   3     *     n=_3   n3n_   *          0.0500        2       180.
+ 2.0   2     *     o_     n3n_   *          0.3000        3         0.
+ 2.0   2     *     s_     n3n_   *          0.3000        2         0.
+ 2.0   2     *     si_    n3n_   *          0.0500        3         0.
+ 2.0   2     *     c_     c_     *          0.1580        3         0.
+ 2.0   2     *     c_     c'_    *          0.0000        0         0.
+ 2.0   2     *     c_     cp_    *          0.0000        0         0.
+ 2.0   2     *     c_     c=_    *          0.2110        3         0.
+ 2.0   3     *     c_     c=_1   *          0.2110        3         0.
+ 2.0   3     *     c_     c=_2   *          0.2110        3         0.
+ 2.0   3     *     c_     c=_3   *          0.2110        3         0.
+ 2.0   2     *     c_     ct_    *          0.0000        0         0.
+ 2.0   2     *     c_     na_    *          0.0500        3         0.
+ 2.0   2     *     c_     n_     *          0.0000        0         0.
+ 2.0   2     *     c_     np_    *          0.0000        0         0.
+ 2.0   2     *     c_     n=_    *          0.0000        0         0.
+ 2.0   3     *     c_     n=_1   *          0.0000        0         0.
+ 2.0   3     *     c_     n=_2   *          0.0000        0         0.
+ 2.0   3     *     c_     n=_3   *          0.0000        0         0.
+ 2.0   2     *     c_     o_     *          0.1300        3         0.
+ 2.0   2     *     c_     s_     *          0.1367        3         0.
+ 2.0   2     *     c_     p_     *          0.0000        0         0.
+ 2.0   2     *     c_     si_    *          0.1111        3         0.
+ 2.0   2     *     c'_    c'_    *          0.4500        2       180.
+ 2.0   2     *     c'_    cp_    *          2.5000        2       180.
+ 2.0   2     *     c'_    c=_    *          0.4500        2       180.
+ 2.0   3     *     c'_    c=_1   *          0.4500        2       180.
+ 2.0   3     *     c'_    c=_2   *          0.4500        2       180.
+ 2.0   3     *     c'_    c=_3   *          0.4500        2       180.
+ 2.0   2     *     c'_    ct_    *          0.0000        0         0.
+ 2.0   2     *     c'_    n_     *          3.2000        2       180.
+ 2.0   2     *     c'_    n_     h_         1.2000        2       180.
+ 2.0   2     *     c'_    n=_    *          0.9000        2       180.
+ 2.0   3     *     c'_    n=_1   *          0.9000        2       180.
+ 2.0   3     *     c'_    n=_2   *          0.9000        2       180.
+ 2.0   3     *     c'_    n=_3   *          0.9000        2       180.
+ 2.0   2     *     c'_    np_    *          5.0000        2       180.
+ 2.0   2     *     c'_    np_    h          1.0000        2       180.
+ 2.0   2     *     c'_    o_     *          2.2500        2       180.
+ 2.0   2     *     c'_    op_    *          2.2500        2       180.
+ 2.0   2     *     c'_    s_     *          1.5000        2       180.
+ 2.0   2     *     c'_    sp_    *          1.5000        2       180.
+ 2.0   2     *     c'_    si_    *          0.0000        0         0.
+ 2.0   2     *     cp_    cp_    *          3.0000        2       180.
+ 2.0   2     *     cp_    c=_    *          0.5000        2       180.
+ 2.0   3     *     cp_    c=_1   *          0.5000        2       180.
+ 2.0   3     *     cp_    c=_2   *          0.5000        2       180.
+ 2.0   3     *     cp_    c=_3   *          0.5000        2       180.
+ 2.0   2     *     cp_    ct_    *          0.0000        0         0.
+ 2.0   2     *     cp_    na_    *          2.2500        2       180.
+ 2.0   2     *     cp_    n_     *          2.2500        2       180.
+ 2.0   2     *     cp_    np_    *          2.0000        2       180.
+ 2.0   2     *     cp_    np_    h_         1.0000        2       180.
+ 2.0   2     *     cp_    n=_    *          1.2500        2       180.
+ 2.0   3     *     cp_    n=_1   *          1.2500        2       180.
+ 2.0   3     *     cp_    n=_2   *          1.2500        2       180.
+ 2.0   3     *     cp_    n=_3   *          1.2500        2       180.
+ 2.0   2     *     cp_    o_     *          1.8000        2       180.
+ 2.0   2     *     cp_    o_     h_         0.7500        2       180.
+ 2.0   2     *     cp_    op_    *          6.0000        2       180.
+ 2.0   2     *     cp_    s_     *          1.5000        2       180.
+ 2.0   2     *     cp_    sp_    *          6.0000        2       180.
+ 2.0   2     *     cp_    si_    *          0.1667        3         0.
+ 2.0   2     *     cp_    p_     *          0.2500        3         0.
+ 2.0   2     *     c=_    c=_    *          4.0750        2       180.
+ 2.0   3     *     c=_3   c=_3   *          4.0750        2       180.
+ 2.0   3     *     c=_1   c=_3   *          4.0750        2       180.
+ 2.0   3     *     c=_2   c=_2   *          3.0000        2       180.
+ 2.0   3     *     c=_1   c=_1   *          0.6250        2       180.
+ 2.0   3     *     c=_1   c=_2   *          0.6250        2       180.
+ 2.0   3     *     c=_2   c=_3   *          0.6250        2       180.
+ 2.0   2     *     c=_    ct_    *          0.0000        0         0.
+ 2.0   2     *     c=_    na_    *          0.0000        0         0.
+ 2.0   2     *     c=_    n_     *          1.2500        2       180.
+ 2.0   2     *     c=_    np_    *          1.5000        2       180.
+ 2.0   2     *     c=_    np_    h_         0.7500        2       180.
+ 2.0   3     *     c=_1   ct_    *          0.0000        0         0.
+ 2.0   3     *     c=_1   na_    *          0.0000        0         0.
+ 2.0   3     *     c=_1   n_     *          1.2500        2       180.
+ 2.0   3     *     c=_1   np_    *          1.5000        2       180.
+ 2.0   3     *     c=_1   np_    h_         0.7500        2       180.
+ 2.0   3     *     c=_2   ct_    *          0.0000        0         0.
+ 2.0   3     *     c=_2   na_    *          0.0000        0         0.
+ 2.0   3     *     c=_2   n_     *          1.2500        2       180.
+ 2.0   3     *     c=_2   np_    *          1.5000        2       180.
+ 2.0   3     *     c=_2   np_    h_         0.7500        2       180.
+ 2.0   3     *     c=_3   ct_    *          0.0000        0         0.
+ 2.0   3     *     c=_3   na_    *          0.0000        0         0.
+ 2.0   3     *     c=_3   n_     *          1.2500        2       180.
+ 2.0   3     *     c=_3   np_    *          1.5000        2       180.
+ 2.0   3     *     c=_3   np_    h_         0.7500        2       180.
+ 2.0   2     *     c=_    n=_    *          8.1500        2       180.
+ 2.0   3     *     c=_3   n=_3   *          8.1500        2       180.
+ 2.0   3     *     c=_1   n=_3   *          8.1500        2       180.
+ 2.0   3     *     c=_3   n=_1   *          8.1500        2       180.
+ 2.0   3     *     c=_2   n=_2   *          2.5000        2       180.
+ 2.0   3     *     c=_1   n=_1   *          0.6250        2       180.
+ 2.0   3     *     c=_1   n=_2   *          0.6250        2       180.
+ 2.0   3     *     c=_2   n=_1   *          0.6250        2       180.
+ 2.0   3     *     c=_2   n=_3   *          0.6250        2       180.
+ 2.0   3     *     c=_3   n=_2   *          0.6250        2       180.
+ 2.0   2     *     c=_    o_     *          0.9000        2       180.
+ 2.0   2     *     c=_    op_    *          4.0000        2       180.
+ 2.0   2     *     c=_    s_     *          1.5000        2       180.
+ 2.0   2     *     c=_    sp_    *          6.0000        2       180.
+ 2.0   2     *     c=_    si_    *          0.2110        3         0.
+ 2.0   2     *     c=_    p_     *          1.2500        2       180.
+ 2.0   3     *     c=_1   o_     *          0.9000        2       180.
+ 2.0   3     *     c=_1   op_    *          4.0000        2       180.
+ 2.0   3     *     c=_1   s_     *          1.5000        2       180.
+ 2.0   3     *     c=_1   sp_    *          6.0000        2       180.
+ 2.0   3     *     c=_1   si_    *          0.2110        3         0.
+ 2.0   3     *     c=_1   p_     *          1.2500        2       180.
+ 2.0   3     *     c=_2   o_     *          0.9000        2       180.
+ 2.0   3     *     c=_2   op_    *          4.0000        2       180.
+ 2.0   3     *     c=_2   s_     *          1.5000        2       180.
+ 2.0   3     *     c=_2   sp_    *          6.0000        2       180.
+ 2.0   3     *     c=_2   si_    *          0.2110        3         0.
+ 2.0   3     *     c=_2   p_     *          1.2500        2       180.
+ 2.0   3     *     c=_3   o_     *          0.9000        2       180.
+ 2.0   3     *     c=_3   op_    *          4.0000        2       180.
+ 2.0   3     *     c=_3   s_     *          1.5000        2       180.
+ 2.0   3     *     c=_3   sp_    *          6.0000        2       180.
+ 2.0   3     *     c=_3   si_    *          0.2110        3         0.
+ 2.0   3     *     c=_3   p_     *          1.2500        2       180.
+ 2.0   2     *     c+_    n_     *          3.4000        2       180.
+ 2.0   2     *     ct_    ct_    *          0.0000        0         0.
+ 2.0   2     *     ct_    na_    *          0.0000        0         0.
+ 2.0   2     *     ct_    n_     *          0.0000        0         0.
+ 2.0   2     *     ct_    np_    *          0.0000        0         0.
+ 2.0   2     *     ct_    o_     *          0.0000        0         0.
+ 2.0   2     *     ct_    s_     *          0.0000        0         0.
+ 2.0   2     *     ct_    si_    *          0.0000        0         0.
+ 2.0   2     *     na_    na_    *          0.2500        3         0.
+ 2.0   2     *     na_    n_     *          0.0000        0         0.
+ 2.0   2     *     na_    np_    *          0.0000        0         0.
+ 2.0   2     *     na_    n=_    *          0.0000        0         0.
+ 2.0   3     *     na_    n=_1   *          0.0000        0         0.
+ 2.0   3     *     na_    n=_2   *          0.0000        0         0.
+ 2.0   3     *     na_    n=_3   *          0.0000        0         0.
+ 2.0   2     *     na_    o_     *          0.0975        3         0.
+ 2.0   2     *     na_    s_     *          0.0975        3         0.
+ 2.0   2     *     na_    si_    *          0.0667        3         0.
+ 2.0   2     *     n_     n_     *          0.3750        2       180.
+ 2.0   2     *     n_     np_    *          0.7500        2       180.
+ 2.0   2     *     n_     np_    h_         0.3750        2       180.
+ 2.0   2     *     n_     n=_    *          0.7500        2       180.
+ 2.0   3     *     n_     n=_1   *          0.7500        2       180.
+ 2.0   3     *     n_     n=_2   *          0.7500        2       180.
+ 2.0   3     *     n_     n=_3   *          0.7500        2       180.
+ 2.0   2     *     n_     o_     *          0.5000        2       180.
+ 2.0   2     *     n_     s_     *          0.5000        2       180.
+ 2.0   2     *     n_     si_    *          0.0000        0         0.
+ 2.0   2     *     np_    n=_    *          1.5000        2       180.
+ 2.0   3     *     np_    n=_1   *          1.5000        2       180.
+ 2.0   3     *     np_    n=_2   *          1.5000        2       180.
+ 2.0   3     *     np_    n=_3   *          1.5000        2       180.
+ 2.0   2     *     np_    np_    *         11.0000        2       180.
+ 2.0   2     *     np_    o_     *          1.0000        2       180.
+ 2.0   2     *     np_    op_    *         11.0000        2       180.
+ 2.0   2     *     np_    s_     *          1.0000        2       180.
+ 2.0   2     *     np_    sp_    *         10.0000        2       180.
+ 2.0   2     *     np_    si_    *          0.2500        2       180.
+ 2.0   2     h_    np_    n=_    *          0.7500        2       180.
+ 2.0   3     h_    np_    n=_1   *          0.7500        2       180.
+ 2.0   3     h_    np_    n=_2   *          0.7500        2       180.
+ 2.0   3     h_    np_    n=_3   *          0.7500        2       180.
+ 2.0   2     h_    np_    np_    *          5.5000        2       180.
+ 2.0   2     h_    np_    o_     *          0.5000        2       180.
+ 2.0   2     h_    np_    op_    *         5.50000        2       180.
+ 2.0   2     h_    np_    s_     *          0.5000        2       180.
+ 2.0   2     h_    np_    sp_    *          5.5000        2       180.
+ 2.0   2     h_    np_    si_    *          0.1250        2       180.
+ 2.0   2     *     n=_    n=_    *         15.0000        2       180.
+ 2.0   3     *     n=_3   n=_3   *         15.0000        2       180.
+ 2.0   3     *     n=_1   n=_3   *         15.0000        2       180.
+ 2.0   3     *     n=_2   n=_2   *          7.5000        2       180.
+ 2.0   3     *     n=_1   n=_1   *          1.5000        2       180.
+ 2.0   3     *     n=_1   n=_2   *          1.5000        2       180.
+ 2.0   3     *     n=_2   n=_3   *          1.5000        2       180.
+ 2.0   2     *     n=_    o_     *          0.7000        2       180.
+ 2.0   2     *     n=_    s_     *          0.7000        2       180.
+ 2.0   2     *     n=_    si_    *          0.2333        2       180.
+ 2.0   3     *     n=_1   o_     *          0.7000        2       180.
+ 2.0   3     *     n=_1   s_     *          0.7000        2       180.
+ 2.0   3     *     n=_1   si_    *          0.2333        2       180.
+ 2.0   3     *     n=_2   o_     *          0.7000        2       180.
+ 2.0   3     *     n=_2   s_     *          0.7000        2       180.
+ 2.0   3     *     n=_2   si_    *          0.2333        2       180.
+ 2.0   3     *     n=_3   o_     *          0.7000        2       180.
+ 2.0   3     *     n=_3   s_     *          0.7000        2       180.
+ 2.0   3     *     n=_3   si_    *          0.2333        2       180.
+ 2.0   8     *     o_     o_     *          5.0000        2         0.
+ 2.0   8     *     o_     s_     *          5.0000        2         0.
+ 2.0   2     *     o_     si_    *          0.3333        3         0.
+ 2.0   2     *     o_     p_     *          0.3750        3         0.
+ 2.0   2     *     s_     s_     *          5.5000        2         0.
+ 2.0   2     *     s_     si_    *          0.2333        3         0.
+ 2.0   2     *     s_     p_     *          0.3750        3         0.
+ 2.0   2     *     si_    si_    *          0.1667        3         0.
+ 2.0   2     *     si_    p_     *          0.0000        3         0.
+                                                                      
+                                                                      
+                                                                      
+
+
+
+
+#wilson_out_of_plane	cff91_auto
+
+> E = K * (Chi - Chi0)^2
+
+!Ver  Ref     I     J     K     L           K      Chi0
+!---- ---    ----  ----  ----  ----      -------   ----
+ 2.0   1     *     c'_   *     *         36.0000    0.0
+ 2.0   1     *     cp_   *     *         10.0000    0.0
+ 2.0   1     *     c=_   *     *          2.0568    0.0
+ 2.0   1     *     c+_   *     *         54.4060    0.0
+ 2.0   1     *     na_   *     *          0.0000    0.0
+ 2.0   1     *     n_    *     *          0.1000    0.0
+ 2.0   1     *     np_   *     *          5.5000    0.0
+ 2.0   1     *     n=_   *     *          0.5000    0.0
+ 2.0   1     *     nr_   *     *          1.0035    0.0
+ 2.0   1     *     o_    *     *          0.0000    0.0
+ 2.0   1     *     s_    *     *          0.0000    0.0
+ 2.0   1     *     p_    *     *          0.0000    0.0
+
+ 
+
+
+#nonbond(9-6)	cff91      
+
+> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
+> where    r(ij)* = [(r(i)**6 + r(j)**6))/2]**(1/6)
+>
+>        eps(ij) = 2 sqrt(eps(i) * eps(j)) * 
+>                   r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
+
+@combination sixth-power
+@type r-eps
+
+!Ver  Ref     I          r          eps 
+!---- ---    ----    ---------   ---------
+ 2.0   1     c          4.0100      0.0540
+ 2.0   4     c*         3.3080      0.1200
+ 2.0   1     c'         3.3080      0.1200
+ 2.0   1     cp         4.0100      0.0640
+ 2.0   1     c=         4.0100      0.0640
+ 2.0   3     c=1        4.0100      0.0640
+ 2.0   3     c=2        4.0100      0.0640
+ 2.0   1     c-         3.9080      0.1200
+ 2.0   1     c+         3.3080      0.1200
+ 2.0   1     cr         3.3080      0.1200
+ 2.0   1     na         4.0700      0.0650
+ 2.0   1     n          4.0700      0.1060
+ 2.0   1     nr         4.0700      0.1060
+ 2.0   1     np         3.5700      0.0410
+ 2.0   1     nh         4.0700      0.1340
+ 2.0   1     nn         4.0700      0.0650
+ 2.0   1     n=         4.1210      0.0620
+ 2.0   3     n=1        4.1210      0.0620
+ 2.0   3     n=2        4.1210      0.0620
+ 2.0   1     n+         3.2620      0.0650
+ 2.0   1     o          3.5350      0.2400
+ 2.0   1     o*         3.6080      0.2740
+ 2.0   1     o'         3.5350      0.2670
+ 2.0   1     op         3.5350      0.1090
+ 2.0   1     o-         3.5960      0.1670
+ 2.0   1     s          4.0270      0.0710
+ 2.0   1     sp         4.0270      0.0710
+ 2.0   1     h          2.9950      0.0200
+ 2.0   1     h*         1.0980      0.0130
+ 2.0   1     h+         1.0980      0.0130
+ 2.0   2     p          4.2950      0.2150
+ 2.0   2     f          3.2850      0.3050   
+ 2.0   2     cl         3.9150      0.3050   
+ 2.0   2     Cl         4.0000      0.4000   
+ 2.0   2     br         4.2150      0.3050   
+ 2.0   2     Br         4.3000      0.3600   
+ 2.0   2     i          4.8000      0.4000   
+ 2.0   2     si         4.4350      0.0950   
+ 2.0   2     Na         3.1440      0.5000   
+ 2.0   2     ca+        3.4720      0.0500   
+
+#bond_increments     cff91      
+
+!Ver  Ref     I     J       DeltaIJ     DeltaJI
+!---- ---    ----  ----     -------     -------
+ 1.0   1     c     c         0.0000      0.0000
+ 1.0   4     c*    c         0.0000      0.0000
+ 1.0   1     c'    c         0.0000      0.0000
+ 1.0   1     cp    c         0.0000      0.0000
+ 1.0   1     c=    c         0.0000      0.0000
+ 2.0   3     c=1   c         0.0000      0.0000
+ 2.0   3     c=2   c         0.0000      0.0000
+ 1.0   1     cr    c         0.0000      0.0000
+ 1.0   1     c-    c         0.2300     -0.2300
+ 1.0   1     ct    c        -0.0400      0.0400
+ 2.0   6     ct2   c        -0.0400      0.0400
+ 1.0   1     na    c        -0.0827      0.0827
+ 1.0   1     n     c        -0.2108      0.2108
+ 1.0   2     nn    c        -0.2108      0.2108
+ 1.0   1     nr    c        -0.4802      0.4802
+ 1.0   2     np    c        -0.1100      0.1100
+ 1.0   2     nh    c        -0.0610      0.0610
+ 1.0   1     n=    c        -0.3000      0.3000
+ 2.0   3     n=1   c        -0.3000      0.3000
+ 2.0   3     n=2   c        -0.3000      0.3000
+ 1.0   1     n+    c        -0.1571      0.4071   
+ 1.0   2     nt    c        -0.3640      0.3640   
+ 1.0   1     o     c        -0.1133      0.1133
+ 2.0   2     op    c        -0.3957      0.3957
+ 1.0   1     s     c        -0.0650      0.0650
+ 2.0   2     s'    c        -0.1180      0.1180
+ 2.0   2     sp    c        -0.1180      0.1180
+ 1.0   1     h     c         0.0530     -0.0530
+ 2.0   2     p     c        -0.0110      0.0110
+ 2.0   2     f     c        -0.2750      0.2750
+ 2.0   2     cl    c        -0.2260      0.2260
+ 2.0   2     br    c        -0.1920      0.1920
+ 2.0   2     i     c        -0.1120      0.1120
+ 2.0   2     si    c         0.1767     -0.1767
+ 2.0   2     c'    c'        0.0000      0.0000
+ 2.0   4     c*    c'        0.0000      0.0000
+ 2.0   4     c*    c*        0.0000      0.0000
+ 2.0   2     cp    c'        0.0000      0.0000
+ 2.0   2     c=    c'        0.0000      0.0000
+ 2.0   3     c=1   c'        0.0000      0.0000
+ 2.0   3     c=2   c'        0.0000      0.0000 
+ 2.0   2     c-    c'        0.1368     -0.1368 
+ 2.0   2     ct    c'        0.0927     -0.0927 
+ 2.0   6     ct2   c'        0.0927     -0.0927 
+ 1.0   1     n     c'        0.0000      0.0000
+ 2.0   2     nn    c'       -0.0362      0.0362
+ 2.0   2     np    c'       -0.0362      0.0362
+ 2.0   2     nh    c'        0.1422     -0.1422
+ 2.0   2     n=    c'       -0.0362      0.0362
+ 2.0   3     n=1   c'       -0.0362      0.0362
+ 2.0   3     n=2   c'       -0.0362      0.0362
+ 2.0   2     n+    c'        0.1169      0.1331
+ 2.0   2     nt    c'       -0.1641      0.1641
+ 2.0   4     cp    c*        0.0000      0.0000
+ 2.0   4     c=    c*        0.0000      0.0000
+ 2.0   4     c=1   c*        0.0000      0.0000
+ 2.0   4     c=2   c*        0.0000      0.0000
+ 2.0   4     c-    c*        0.1368     -0.1368 
+ 2.0   4     ct    c*        0.0927     -0.0927 
+ 2.0   6     ct2   c*        0.0927     -0.0927 
+ 1.0   4     n     c*        0.0000      0.0000
+ 2.0   4     nn    c*       -0.0362      0.0362
+ 2.0   4     np    c*       -0.0362      0.0362
+ 2.0   4     nh    c*        0.1422     -0.1422
+ 2.0   4     n=    c*       -0.0362      0.0362
+ 2.0   4     n=1   c*       -0.0362      0.0362
+ 2.0   4     n=2   c*       -0.0362      0.0362
+ 2.0   4     n+    c*        0.1169      0.1331
+ 2.0   4     nt    c*       -0.1641      0.1641
+ 1.0   1     o     c'       -0.0030      0.0030
+ 1.0   4     o     c*       -0.0030      0.0030
+ 1.0   1     o'    c'       -0.3964      0.3964
+ 1.0   4     o'    c*       -0.3964      0.3964
+ 1.0   1     op    c'       -0.0283      0.0283
+ 1.0   1     sp    c'        0.0130     -0.0130
+ 2.0   2     s     c'        0.0140     -0.0140
+ 2.0   2     s'    c'        0.0000      0.0000
+ 1.0   4     op    c*       -0.0283      0.0283
+ 1.0   4     sp    c*        0.0130     -0.0130
+ 2.0   4     s     c*        0.0140     -0.0140
+ 2.0   4     s'    c*        0.0000      0.0000
+ 1.0   1     h     c'        0.0456     -0.0456
+ 1.0   4     h     c*        0.0456     -0.0456
+ 2.0   2     p     c'        0.2396     -0.2396
+ 2.0   2     f     c'       -0.1300      0.1300
+ 2.0   2     cl    c'       -0.1020      0.1020
+ 2.0   2     br    c'       -0.0800      0.0800
+ 2.0   2     i     c'        0.1291     -0.1291
+ 2.0   2     si    c'        0.4405     -0.4405
+ 2.0   4     p     c*        0.2396     -0.2396
+ 2.0   4     f     c*       -0.1300      0.1300
+ 2.0   4     cl    c*       -0.1020      0.1020
+ 2.0   4     br    c*       -0.0800      0.0800
+ 2.0   4     i     c*        0.1291     -0.1291
+ 2.0   4     si    c*        0.4405     -0.4405
+ 1.0   1     cp    cp        0.0000      0.0000
+ 2.0   2     c=    cp        0.0000      0.0000
+ 2.0   3     c=1   cp        0.0000      0.0000
+ 2.0   3     c=2   cp        0.0000      0.0000
+ 2.0   2     c-    cp       -0.0424      0.0424
+ 2.0   2     ct    cp       -0.0852      0.0852
+ 2.0   6     ct2   cp       -0.0852      0.0852
+ 1.0   1     na    cp        0.0000      0.0000
+ 1.0   1     n     cp        0.0000      0.0000
+ 2.0   2     n+    cp       -0.0489      0.2989
+ 1.0   1     nn    cp       -0.0827      0.0827
+ 1.0   1     np    cp       -0.2405      0.2405
+ 1.0   1     nh    cp        0.0500     -0.0500
+ 2.0   2     n=    cp       -0.1993      0.1993
+ 2.0   3     n=1   cp       -0.1993      0.1993
+ 2.0   3     n=2   cp       -0.1993      0.1993
+ 1.0   1     o     cp       -0.0265      0.0265
+ 2.0   2     o'    cp       -0.3964      0.3964
+ 1.0   1     op    cp       -0.0283      0.0283
+ 1.0   1     sp    cp        0.0130     -0.0130
+ 2.0   2     s     cp        0.0120     -0.0120
+ 2.0   2     s'    cp       -0.0732      0.0732
+ 1.0   1     h     cp        0.1268     -0.1268
+ 1.0   2     p     cp        0.0380     -0.0380
+ 2.0   2     f     cp       -0.1300      0.1300
+ 2.0   2     cl    cp       -0.1020      0.1020
+ 2.0   2     br    cp       -0.0800      0.0800
+ 2.0   2     i     cp       -0.0642      0.0642
+ 2.0   2     si    cp        0.2270     -0.2270
+ 2.0   1     c=    c=        0.0000      0.0000
+ 2.0   3     c=1   c=        0.0000      0.0000
+ 2.0   3     c=2   c=        0.0000      0.0000
+ 2.0   3     c=1   c=1       0.0000      0.0000
+ 2.0   3     c=1   c=2       0.0000      0.0000
+ 2.0   3     c=2   c=2       0.0000      0.0000
+ 2.0   2     ct    c=       -0.0852      0.0852
+ 2.0   6     ct2   c=       -0.0852      0.0852
+ 1.0   1     na    c=        0.0000      0.0000
+ 1.0   1     n     c=        0.0000      0.0000
+ 2.0   2     nn    c=        0.0000      0.0000
+ 2.0   2     n+    c=       -0.0489      0.2989
+ 1.0   1     np    c=        0.0000      0.0000
+ 1.0   1     nh    c=        0.0000      0.0000
+ 2.0   2     n=    c=       -0.3000      0.3000
+ 2.0   2     n=1   c=       -0.3000      0.3000
+ 2.0   2     n=2   c=       -0.3000      0.3000
+ 2.0   3     n=    c=1      -0.3000      0.3000
+ 2.0   3     n=1   c=1      -0.3000      0.3000
+ 2.0   3     n=2   c=1      -0.3000      0.3000
+ 2.0   3     n=    c=2      -0.3000      0.3000
+ 2.0   3     n=1   c=2      -0.3000      0.3000
+ 2.0   3     n=2   c=2      -0.3000      0.3000
+ 1.0   1     o     c=       -0.0265      0.0265
+ 2.0   2     op    c=       -0.3583      0.3583
+ 2.0   2     o'    c=       -0.3583      0.3583
+ 2.0   2     s     c=        0.0120     -0.0120
+ 2.0   2     sp    c=       -0.0732      0.0732
+ 2.0   2     s'    c=       -0.0732      0.0732
+ 1.0   1     h     c=        0.1268     -0.1268
+ 2.0   2     p     c=        0.0380     -0.0380
+ 2.0   2     f     c=       -0.1300      0.1300
+ 2.0   2     cl    c=       -0.1020      0.1020
+ 2.0   2     br    c=       -0.0800      0.0800
+ 2.0   2     i     c=       -0.0642      0.0642
+ 2.0   2     si    c=        0.2270     -0.2270
+ 2.0   3     ct    c=1      -0.0852      0.0852
+ 2.0   6     ct2   c=1      -0.0852      0.0852
+ 2.0   3     na    c=1       0.0000      0.0000
+ 2.0   3     n     c=1       0.0000      0.0000
+ 2.0   3     nn    c=1       0.0000      0.0000
+ 2.0   3     n+    c=1      -0.0489      0.2989
+ 2.0   3     np    c=1       0.0000      0.0000
+ 2.0   3     nh    c=1       0.0000      0.0000
+ 2.0   3     o     c=1      -0.0265      0.0265
+ 2.0   3     op    c=1      -0.3583      0.3583
+ 2.0   3     o'    c=1      -0.3583      0.3583
+ 2.0   3     s     c=1       0.0120     -0.0120
+ 2.0   3     sp    c=1      -0.0732      0.0732
+ 2.0   3     s'    c=1      -0.0732      0.0732
+ 2.0   3     h     c=1       0.1268     -0.1268
+ 2.0   3     p     c=1       0.0380     -0.0380
+ 2.0   3     f     c=1      -0.1300      0.1300
+ 2.0   3     cl    c=1      -0.1020      0.1020
+ 2.0   3     br    c=1      -0.0800      0.0800
+ 2.0   3     i     c=1      -0.0642      0.0642
+ 2.0   3     si    c=1       0.2270     -0.2270
+ 2.0   3     ct    c=2      -0.0852      0.0852
+ 2.0   6     ct2   c=2      -0.0852      0.0852
+ 1.0   3     na    c=2       0.0000      0.0000
+ 2.0   3     n     c=2       0.0000      0.0000
+ 2.0   3     nn    c=2       0.0000      0.0000
+ 2.0   3     n+    c=2      -0.0489      0.2989
+ 2.0   3     np    c=2       0.0000      0.0000
+ 2.0   3     nh    c=2       0.0000      0.0000
+ 2.0   3     o     c=2      -0.0265      0.0265
+ 2.0   3     op    c=2      -0.3583      0.3583
+ 2.0   3     o'    c=2      -0.3583      0.3583
+ 2.0   3     s     c=2       0.0120     -0.0120
+ 2.0   3     sp    c=2      -0.0732      0.0732
+ 2.0   3     s'    c=2      -0.0732      0.0732
+ 2.0   3     h     c=2       0.1268     -0.1268
+ 2.0   3     p     c=2       0.0380     -0.0380
+ 2.0   3     f     c=2      -0.1300      0.1300
+ 2.0   3     cl    c=2      -0.1020      0.1020
+ 2.0   3     br    c=2      -0.0800      0.0800
+ 2.0   3     i     c=2      -0.0642      0.0642
+ 2.0   3     si    c=2       0.2270     -0.2270
+ 1.0   1     n=    cr       -0.4000      0.4000
+ 2.0   3     n=1   cr       -0.4000      0.4000
+ 2.0   3     n=2   cr       -0.4000      0.4000
+ 2.0   2     nr    cr       -0.0000      0.0000
+ 1.0   1     o-    c-       -0.5337      0.0337
+ 1.0   1     h     c-        0.0530     -0.0530
+ 2.0   2     c-    c-        0.0000      0.0000 
+ 2.0   2     ct    c-       -0.0432      0.0432 
+ 2.0   6     ct2   c-       -0.0432      0.0432 
+ 2.0   2     n     c-       -0.1607      0.1607 
+ 2.0   2     n+    c-       -0.0097      0.2597 
+ 2.0   2     nn    c-       -0.1607      0.1607 
+ 2.0   2     np    c-       -0.1607      0.1607 
+ 2.0   2     n=    c-       -0.1607      0.1607 
+ 2.0   3     n=1   c-       -0.1607      0.1607 
+ 2.0   3     n=2   c-       -0.1607      0.1607 
+ 2.0   2     nh    c-        0.0176     -0.0176 
+ 2.0   2     o     c-       -0.1012      0.1012
+ 2.0   2     op    c-       -0.3241      0.3241
+ 2.0   2     o'    c-       -0.3241      0.3241
+ 2.0   2     s     c-        0.0087     -0.0087 
+ 2.0   2     s-    c-       -0.3777     -0.1223 
+ 2.0   2     p     c-        0.0857     -0.0857 
+ 2.0   2     f     c-       -0.2241      0.2241 
+ 2.0   2     cl    c-       -0.0747      0.0747 
+ 2.0   2     br    c-       -0.0281      0.0281 
+ 2.0   2     i     c-       -0.0185      0.0185 
+ 2.0   2     si    c-        0.2775     -0.2775 
+ 1.0   1     nr    c+        0.0680      0.2653 
+ 1.0   1     ct    ct        0.0000      0.0000
+ 1.0   6     ct2   ct2       0.0000      0.0000
+ 2.0   2     na    ct        0.0636     -0.0636
+ 2.0   2     n     ct       -0.1204      0.1204
+ 2.0   2     nn    ct       -0.0920      0.0920
+ 2.0   2     n+    ct        0.1508      0.0992 
+ 2.0   2     nt    ct       -0.2454      0.2454
+ 2.0   2     np    ct       -0.1204      0.1204
+ 2.0   2     nh    ct        0.0568     -0.0568
+ 2.0   2     n=    ct       -0.1204      0.1204
+ 2.0   3     n=1   ct       -0.1204      0.1204
+ 2.0   3     n=2   ct       -0.1204      0.1204
+ 2.0   2     o     ct       -0.0675      0.0675 
+ 2.0   2     op    ct       -0.2874      0.2874
+ 2.0   2     o'    ct       -0.2874      0.2874
+ 2.0   2     s     ct        0.0581     -0.0581
+ 2.0   2     sp    ct        0.0135     -0.0135
+ 2.0   2     s'    ct        0.0135     -0.0135
+ 2.0   2     p     ct        0.1335     -0.1335 
+ 2.0   2     h     ct        0.2052     -0.2052 
+ 2.0   2     f     ct       -0.1873      0.1873 
+ 2.0   2     cl    ct       -0.0319      0.0319 
+ 2.0   2     br    ct        0.0173     -0.0173 
+ 2.0   2     i     ct        0.0281     -0.0281 
+ 2.0   6     na    ct2       0.0636     -0.0636
+ 2.0   6     n     ct2      -0.1204      0.1204
+ 2.0   6     nn    ct2      -0.0920      0.0920
+ 2.0   6     n+    ct2       0.1508      0.0992 
+ 2.0   2     nt    ct2      -0.2454      0.2454
+ 2.0   6     np    ct2      -0.1204      0.1204
+ 2.0   6     nh    ct2       0.0568     -0.0568
+ 2.0   6     n=    ct2      -0.1204      0.1204
+ 2.0   6     n=1   ct2      -0.1204      0.1204
+ 2.0   6     n=2   ct2      -0.1204      0.1204
+ 2.0   6     o     ct2      -0.0675      0.0675 
+ 2.0   6     op    ct2      -0.2874      0.2874
+ 2.0   6     o'    ct2      -0.2874      0.2874
+ 2.0   6     s     ct2       0.0581     -0.0581
+ 2.0   6     sp    ct2       0.0135     -0.0135
+ 2.0   6     s'    ct2       0.0135     -0.0135
+ 2.0   6     p     ct2       0.1335     -0.1335 
+ 2.0   6     h     ct2       0.2052     -0.2052 
+ 2.0   6     f     ct2      -0.1873      0.1873 
+ 2.0   6     cl    ct2      -0.0319      0.0319 
+ 2.0   6     br    ct2       0.0173     -0.0173 
+ 2.0   6     i     ct2       0.0281     -0.0281 
+ 2.0   6     si    ct2       0.3266     -0.3266 
+ 2.0   2     na    na        0.0000      0.0000
+ 2.0   2     n     na       -0.0742      0.0742
+ 2.0   2     nn    na       -0.0371      0.0371
+ 2.0   2     np    na       -0.0742      0.0742
+ 2.0   2     nh    na        0.0919     -0.0919
+ 2.0   2     n+    na        0.0850      0.1650
+ 2.0   2     nt    na       -0.1927      0.1927
+ 2.0   2     n=    na       -0.0742      0.0742
+ 2.0   3     n=1   na       -0.0742      0.0742
+ 2.0   3     n=2   na       -0.0742      0.0742
+ 2.0   2     o     na       -0.0254      0.0254
+ 2.0   2     op    na       -0.2369      0.2369
+ 2.0   2     o'    na       -0.2369      0.2369
+ 2.0   2     s     na        0.0966     -0.0966
+ 2.0   2     sp    na        0.0551     -0.0551
+ 2.0   2     s'    na        0.0551     -0.0551
+ 2.0   2     p     na        0.2518     -0.2518
+ 2.0   2     f     na       -0.1415      0.1415
+ 2.0   2     cl    na        0.0117     -0.0117
+ 2.0   2     br    na        0.0601     -0.0601
+ 2.0   2     i     na        0.0714     -0.0714
+ 2.0   2     si    na        0.3501     -0.3501
+ 1.0   1     h*    na        0.2487     -0.2487
+ 2.0   2     n     n         0.0000      0.0000 
+ 2.0   2     nn    n         0.0000      0.0000
+ 2.0   2     np    n         0.0000      0.0000
+ 2.0   2     nh    n         0.1637     -0.1637
+ 2.0   2     n=    n         0.0000      0.0000
+ 2.0   3     n=1   n         0.0000      0.0000
+ 2.0   3     n=2   n         0.0000      0.0000
+ 2.0   2     n+    n         0.1617      0.0883
+ 2.0   2     nt    n        -0.1186      0.1186
+ 2.0   2     o     n         0.0427     -0.0427
+ 2.0   2     op    n        -0.1684      0.1684
+ 2.0   2     o'    n        -0.1684      0.1684
+ 2.0   2     s     n         0.1753     -0.1753
+ 2.0   2     sp    n         0.1346     -0.1346
+ 2.0   2     s'    n         0.1346     -0.1346
+ 1.0   1     h*    n         0.4395     -0.4395
+ 2.0   2     p     n         0.3359     -0.3359
+ 2.0   2     f     n        -0.0731      0.0731
+ 2.0   2     cl    n         0.0897     -0.0897
+ 2.0   2     br    n         0.1422     -0.1422
+ 2.0   2     i     n         0.1554     -0.1554
+ 2.0   2     si    n         0.4368     -0.4368
+ 2.0   2     nn    nn        0.0000      0.0000
+ 2.0   2     np    nn        0.0000      0.0000
+ 2.0   2     nh    nn        0.1637     -0.1637
+ 2.0   2     n=    nn        0.0000      0.0000
+ 2.0   3     n=1   nn        0.0000      0.0000
+ 2.0   3     n=2   nn        0.0000      0.0000
+ 2.0   2     n+    nn        0.1617      0.0883
+ 2.0   2     nt    nn       -0.1186      0.1186
+ 2.0   2     o     nn        0.0427     -0.0427
+ 2.0   2     op    nn       -0.1684      0.1684
+ 2.0   2     o'    nn       -0.1684      0.1684
+ 2.0   2     s     nn        0.1753     -0.1753
+ 2.0   2     sp    nn        0.1346     -0.1346
+ 2.0   2     s'    nn        0.1346     -0.1346
+ 1.0   1     h*    nn        0.2487     -0.2487
+ 2.0   2     p     nn        0.3359     -0.3359
+ 2.0   2     f     nn       -0.0731      0.0731
+ 2.0   2     cl    nn        0.0897     -0.0897
+ 2.0   2     br    nn        0.1422     -0.1422
+ 2.0   2     i     nn        0.1554     -0.1554
+ 2.0   2     si    nn        0.4368     -0.4368
+ 1.0   1     np    np        0.0000      0.0000
+ 1.0   1     nh    np       -0.2823      0.2823
+ 2.0   2     n=    np        0.0000      0.0000
+ 2.0   3     n=1   np        0.0000      0.0000
+ 2.0   3     n=2   np        0.0000      0.0000
+ 2.0   2     n+    np        0.1617      0.0883
+ 2.0   2     nt    np       -0.1186      0.1186
+ 2.0   2     o     np        0.0427     -0.0427
+ 2.0   2     op    np       -0.1684      0.1684
+ 2.0   2     o'    np       -0.1684      0.1684
+ 2.0   2     o-    np       -0.1684      0.1684
+ 2.0   2     s     np        0.1753     -0.1753
+ 2.0   2     sp    np        0.1346     -0.1346
+ 2.0   2     s'    np        0.1346     -0.1346
+ 2.0   2     h*    np        0.3278     -0.3278
+ 2.0   2     p     np        0.3359     -0.3359
+ 2.0   2     f     np       -0.0731      0.0731
+ 2.0   2     cl    np        0.0897     -0.0897
+ 2.0   2     br    np        0.1422     -0.1422
+ 2.0   2     i     np        0.1554     -0.1554
+ 2.0   2     si    np        0.4368     -0.4368
+ 2.0   2     nh    nh        0.0000      0.0000
+ 2.0   2     n=    nh       -0.1637      0.1637
+ 2.0   3     n=1   nh       -0.1637      0.1637
+ 2.0   3     n=2   nh       -0.1637      0.1637
+ 2.0   2     n+    nh       -0.0044      0.2544
+ 2.0   2     nt    nh       -0.2783      0.2783
+ 2.0   2     o     nh       -0.1090      0.1090
+ 2.0   2     op    nh       -0.3148      0.3148
+ 2.0   2     o'    nh       -0.3148      0.3148
+ 2.0   2     s     nh       -0.0046      0.0046
+ 2.0   2     sp    nh       -0.0454      0.0454
+ 2.0   2     s'    nh       -0.0454      0.0454
+ 1.0   1     h*    nh        0.3925     -0.3925
+ 1.0   1     hi    nh        0.3925      0.1075
+ 2.0   2     p     nh        0.1375     -0.1375
+ 2.0   2     f     nh       -0.2220      0.2220
+ 2.0   2     cl    nh       -0.0854      0.0854
+ 2.0   2     br    nh       -0.0438      0.0438
+ 2.0   2     i     nh       -0.0356      0.0358
+ 2.0   2     si    nh        0.2278     -0.2278
+ 2.0   2     n=    n=        0.0000      0.0000
+ 2.0   3     n=1   n=        0.0000      0.0000
+ 2.0   3     n=2   n=        0.0000      0.0000
+ 2.0   3     n=1   n=1       0.0000      0.0000
+ 2.0   3     n=2   n=2       0.0000      0.0000
+ 2.0   3     n=1   n=2       0.0000      0.0000
+ 2.0   2     n+    n=        0.1617      0.0883
+ 2.0   2     nt    n=       -0.1186      0.1186
+ 2.0   2     nt    n=1      -0.1186      0.1186
+ 2.0   2     nt    n=2      -0.1186      0.1186
+ 2.0   2     o     n=        0.0427     -0.0427
+ 2.0   2     op    n=       -0.1684      0.1684
+ 2.0   2     o'    n=       -0.1684      0.1684
+ 2.0   2     o-    n=       -0.1684      0.1684
+ 2.0   2     s     n=        0.1753     -0.1753
+ 2.0   2     sp    n=        0.1346     -0.1346
+ 2.0   2     s'    n=        0.1346     -0.1346
+ 2.0   2     h*    n=        0.3278     -0.3278
+ 2.0   2     p     n=        0.3359     -0.3359
+ 2.0   2     f     n=       -0.0731      0.0731
+ 2.0   2     cl    n=        0.0897     -0.0897
+ 2.0   2     br    n=        0.1422     -0.1422
+ 2.0   2     i     n=        0.1554     -0.1554
+ 2.0   2     si    n=        0.4368     -0.4368
+ 2.0   3     n+    n=1       0.1617      0.0883
+ 2.0   3     o     n=1       0.0427     -0.0427
+ 2.0   3     op    n=1      -0.1684      0.1684
+ 2.0   3     o'    n=1      -0.1684      0.1684
+ 2.0   3     s     n=1       0.1753     -0.1753
+ 2.0   3     sp    n=1       0.1346     -0.1346
+ 2.0   3     s'    n=1       0.1346     -0.1346
+ 2.0   3     h*    n=1       0.3278     -0.3278
+ 2.0   3     p     n=1       0.3359     -0.3359
+ 2.0   3     f     n=1      -0.0731      0.0731
+ 2.0   3     cl    n=1       0.0897     -0.0897
+ 2.0   3     br    n=1       0.1422     -0.1422
+ 2.0   3     i     n=1       0.1554     -0.1554
+ 2.0   3     si    n=1       0.4368     -0.4368
+ 2.0   3     n+    n=2       0.1617      0.0883
+ 2.0   3     o     n=2       0.0427     -0.0427
+ 2.0   3     op    n=2      -0.1684      0.1684
+ 2.0   3     s     n=2       0.1753     -0.1753
+ 2.0   3     sp    n=2       0.1346     -0.1346
+ 2.0   3     o'    n=2      -0.1684      0.1684
+ 2.0   3     s'    n=2       0.1346     -0.1346
+ 2.0   3     h*    n=2       0.3278     -0.3278
+ 2.0   3     p     n=2       0.3359     -0.3359
+ 2.0   3     f     n=2      -0.0731      0.0731
+ 2.0   3     cl    n=2       0.0897     -0.0897
+ 2.0   3     br    n=2       0.1422     -0.1422
+ 2.0   3     i     n=2       0.1554     -0.1554
+ 2.0   3     si    n=2       0.4368     -0.4368
+ 2.0   2     n+    n+        0.0000      0.0000
+ 2.0   2     o     n+        0.1250      0.1250
+ 2.0   2     op    n+       -0.0918      0.3418
+ 2.0   2     o'    n+       -0.0918      0.3418
+ 2.0   2     s     n+        0.2755     -0.0255
+ 2.0   2     sp    n+        0.2341      0.0159
+ 2.0   2     s'    n+        0.2341      0.0159
+ 1.0   1     h+    n+        0.2800     -0.0300
+ 2.0   2     p     n+        0.4494     -0.1994
+ 2.0   2     f     n+        0.0062      0.2438
+ 2.0   2     cl    n+        0.1858      0.0642
+ 2.0   2     br    n+        0.2452      0.0048
+ 2.0   2     i     n+        0.2615     -0.0115
+ 2.0   2     si    n+        0.5583     -0.3083
+ 1.0   1     h*    nr        0.4068     -0.4068
+ 2.0   2     nt    nt        0.0000      0.0000
+ 2.0   2     o     nt        0.1523     -0.1523
+ 2.0   2     op    nt       -0.0585      0.0585
+ 2.0   2     o'    nt       -0.0585      0.0585
+ 2.0   2     s     nt        0.3010     -0.3010
+ 2.0   2     sp    nt        0.2612     -0.2612
+ 2.0   2     s'    nt        0.2612     -0.2612
+ 2.0   2     p     nt        0.4691     -0.4691
+ 2.0   2     h     nt        0.4688     -0.4688
+ 2.0   2     f     nt        0.0367     -0.0367
+ 2.0   2     cl    nt        0.2141     -0.2141
+ 2.0   2     br    nt        0.2727     -0.2727
+ 2.0   2     i     nt        0.2889     -0.2889
+ 2.0   2     si    nt        0.5738     -0.5738
+ 1.0   1     h*    o*        0.3991     -0.3991
+ 1.0   1     h*    o         0.4241     -0.4241
+ 2.0   2     o     o         0.0000      0.0000
+ 2.0   2     op    o        -0.1962      0.1962
+ 2.0   2     o'    o        -0.1962      0.1962
+ 2.0   2     s     o         0.1143     -0.1143
+ 2.0   2     sp    o         0.0766     -0.0766
+ 2.0   2     s'    o         0.0766     -0.0766
+ 2.0   2     p     o         0.2548     -0.2548
+ 2.0   2     f     o        -0.1077      0.1077
+ 2.0   2     cl    o         0.0367     -0.0367
+ 2.0   2     br    o         0.0818     -0.0818
+ 2.0   2     i     o         0.0924     -0.0924
+ 2.0   2     si    o         0.3425     -0.3425
+ 2.0   2     op    op        0.0000      0.0000
+ 2.0   2     o'    op        0.0000      0.0000
+ 2.0   2     s     op        0.3386     -0.3386
+ 2.0   2     sp    op        0.3024     -0.3024
+ 2.0   2     s'    op        0.3024     -0.3024
+ 2.0   2     p     op        0.4933     -0.4933
+ 2.0   2     h     op        0.4943     -0.4943
+ 2.0   2     f     op        0.0888     -0.0888
+ 2.0   2     cl    op        0.2585     -0.2585
+ 2.0   2     br    op        0.3140     -0.3140
+ 2.0   2     i     op        0.3297     -0.3297
+ 2.0   2     si    op        0.5883     -0.5883
+ 2.0   2     o'    o'        0.0000      0.0000
+ 2.0   2     s     o'        0.3386     -0.3386
+ 2.0   2     sp    o'        0.3024     -0.3024
+ 2.0   2     s'    o'        0.3024     -0.3024
+ 2.0   2     p     o'        0.4933     -0.4933
+ 2.0   2     h     o'        0.4943     -0.4943
+ 2.0   2     f     o'        0.0888     -0.0888
+ 2.0   2     cl    o'        0.2585     -0.2585
+ 2.0   2     br    o'        0.3140     -0.3140
+ 2.0   2     i     o'        0.3297     -0.3297
+ 2.0   2     si    o'        0.5883     -0.5883
+ 2.0   2     p     o-        0.3500     -0.8500
+ 2.0   2     s     s         0.0000      0.0000
+ 2.0   2     sp    s        -0.0455      0.0455
+ 2.0   2     s'    s        -0.0455      0.0455
+ 2.0   2     p     s         0.1600     -0.1600
+ 2.0   2     h     s         0.1392     -0.1392
+ 2.0   2     f     s        -0.2380      0.2380
+ 2.0   2     cl    s        -0.0898      0.0898
+ 2.0   2     br    s        -0.0437      0.0437
+ 2.0   2     i     s        -0.0345      0.0345
+ 2.0   2     si    s         0.2634     -0.2634
+ 2.0   2     sp    sp        0.0000      0.0000
+ 2.0   2     s'    sp        0.0000      0.0000
+ 2.0   2     p     sp        0.2106     -0.2106
+ 2.0   2     h     sp        0.1932     -0.1932
+ 2.0   2     f     sp       -0.2011      0.2011
+ 2.0   2     cl    sp       -0.0457      0.0457
+ 2.0   2     br    sp        0.0034     -0.0034
+ 2.0   2     i     sp        0.0140     -0.0140
+ 2.0   2     si    sp        0.3172     -0.3172
+ 2.0   2     s'    s'        0.0000      0.0000
+ 2.0   2     p     s'        0.2106     -0.2106
+ 2.0   2     h     s'        0.1932     -0.1932
+ 2.0   2     f     s'       -0.2011      0.2011
+ 2.0   2     cl    s'       -0.0457      0.0457
+ 2.0   2     br    s'        0.0034     -0.0034
+ 2.0   2     i     s'        0.0140     -0.0140
+ 2.0   2     si    s'        0.3172     -0.3172
+ 2.0   2     p     s-        0.1824     -0.6824
+ 2.0   2     p     p         0.0000      0.0000
+ 2.0   2     h     p        -0.0356      0.0356
+ 2.0   2     f     p        -0.3869      0.3869
+ 2.0   2     cl    p        -0.2544      0.2544
+ 2.0   2     br    p        -0.2156      0.2156
+ 2.0   2     i     p        -0.2110      0.2110
+ 2.0   2     si    p         0.1069     -0.1069
+ 2.0   2     h     h         0.0000      0.0000
+ 2.0   2     f     h        -0.3823      0.3823
+ 2.0   2     cl    h        -0.2404      0.2404
+ 2.0   2     br    h        -0.1978      0.1978
+ 2.0   2     i     h        -0.1923      0.1923
+ 2.0   2     si    h         0.1537     -0.1537
+ 2.0   2     f     f         0.0000      0.0000
+ 2.0   2     cl    f         0.1589     -0.1589
+ 2.0   2     br    f         0.2099     -0.2099
+ 2.0   2     i     f         0.2234     -0.2234
+ 2.0   2     si    f         0.4789     -0.4789
+ 2.0   2     cl    cl        0.0000      0.0000
+ 2.0   2     br    cl        0.0507     -0.0507
+ 2.0   2     i     cl        0.0623     -0.0623
+ 2.0   2     si    cl        0.3598     -0.3598
+ 2.0   2     br    br        0.0000      0.0000
+ 2.0   2     i     br        0.0110     -0.0110
+ 2.0   2     si    br        0.3273     -0.3273
+ 2.0   2     i     i         0.0000      0.0000
+ 2.0   2     si    i         0.3263     -0.3263
+ 2.0   2     si    si        0.0000      0.0000
+
+#reference 1
+cff91 forcefield created
+December 1991
+@Author Biosym Technologies inc
+@Date 25-December-91
+
+#reference 2
+automatic parameter assignment included
+September 1992
+@Author Shenghua Shi                
+@Date 17-August-92
+
+#reference 3
+for conjugated systems                  
+September 1992
+@Author Shenghua Shi                
+@Date 17-August-92
+
+#reference 4
+atom type c" changed to c*              
+September 1992
+@Author Shenghua Shi                
+@Date 19-October-92
+
+#reference 5
+nonbond parameter for nt set equivalent to n=
+December  1992
+@Author Shenghua Shi                
+@Date 04-December-92
+
+#reference 6
+add a new atom type ct2 for carbon in CO2     
+July 1993
+@Author Shenghua Shi                
+@Date 12-July-93
+
+#reference 7
+nonbond parameter for ct set equivalent to c=
+July 1993
+@Author Shenghua Shi                
+@Date 12-July-93
+
+#reference 8
+the auto torison parameters for (* o_ o_ *) and (* o_ s_ *) changed 
+from (1.00  3) to (5.00  2)
+July 1993
+@Author Shenghua Shi                
+@Date 12-July-93
+
+#reference 9
+atom type ca+ is added into the equivalence Table
+July 1993
+@Author Shenghua Shi                
+@Date 30-July-93
+
+#reference 10
+vdw parameter for nz is set equivalent to nt == n=
+September 93
+@Author Shenghua Shi                
+@Date 23-September-93
+
+#reference 11
+vdw parameter for s' and s- have been set equivalent to sp
+April 94
+@Author Shenghua Shi                
+@Date 06-April-94
+
+
+#end
+
+
diff --git a/tools/msi2lmp/biosym_frc_files/clayff.frc b/tools/msi2lmp/biosym_frc_files/clayff.frc
new file mode 100644
index 0000000000..bdc9c2c004
--- /dev/null
+++ b/tools/msi2lmp/biosym_frc_files/clayff.frc
@@ -0,0 +1,154 @@
+!CLAYFF forcefield
+
+#atom_types	cvff
+
+!Ver  Ref  Type    Mass      Element  Connections   Comment
+!---- ---  ----  ----------  -------  -----------------------------------------
+ 1.0   1    st     28.08550    Si          4  
+ 1.0   1    ao     26.98154    Al          6     
+ 1.0   1    at     26.98154    Al          4   
+ 1.0   1   mgo     24.30500    Mg          6   
+ 1.0   1   cao     40.08000    Ca          6
+ 1.0   1   feo     55.84700    Fe          6
+ 1.0   1   lio     6.941000    Li          6
+ 1.0   1    ob    15.99940      O          2
+ 1.0   1  obss     15.99940     O          3   
+ 1.0   1  obts     15.99940     O          2   
+ 1.0   1  obos     15.99940     O          2   
+ 1.0   1   ohs     15.99940     O          2   
+ 1.0   1    oh     15.99940     O          2
+ 1.0   1   oh-     15.99940     O          1
+ 1.0   1    o*     15.99940     O          2
+ 1.0   1    ho     1.007970     H          1   
+ 1.0   1    h*     1.007970     H          1
+ 1.0   1    Na     22.99000    Na          0
+ 1.0   1     K     39.10        K          0 
+ 1.0   1    Cs     132.9100    Cs          0
+ 1.0   1    Ca     40.07980    Ca          0
+ 1.0   1    Ba     137.3300    Ba          0 
+ 1.0   1    Mg      24.3050    Mg          0
+ 1.0   1    Sr      87.6200    Sr          0
+ 1.0   1    Pb     207.2000    Pb          0
+ 1.0   1    Cl     35.45300    Cl          0
+
+
+#equivalence	cvff 
+
+> Equivalence table for any variant of cvff 
+
+!		         	  Equivalences
+!                 -----------------------------------------
+!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
+!---- ---   ----  ----     ----    -----    -------    ----
+ 1.0   1    h     h        h        h        h         h   
+
+
+
+#auto_equivalence	cvff_auto
+
+!		         	  Equivalences
+!                 -----------------------------------------                       
+!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
+!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
+!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
+ 2.0  18    h     h     h     h_       h_       h_        h_        h_           h_       h_
+
+
+
+#hbond_definition	cvff 
+
+
+#morse_bond	cvff 
+
+> E = D * (1 - exp(-ALPHA*(R - R0)))^2
+
+!Ver  Ref     I     J          R0         D           ALPHA
+!---- ---    ----  ----     -------    --------      -------
+ 2.3  23     no    o-        1.2178    140.2486      2.0000
+
+
+
+#quadratic_bond	cvff 
+
+> E = K2 * (R - R0)^2
+
+!Ver  Ref     I     J          R0         K2    
+!---- ---    ----  ----     -------    -------- 
+ 2.1  28      oh   ho        1.0000    553.9350
+ 2.1  28     ohs   ho        1.0000    553.9350
+
+
+#quadratic_angle	cvff 
+
+> E = K2 * (Theta - Theta0)^2
+
+!Ver  Ref     I     J     K       Theta0         K2        
+!---- ---    ----  ----  ----    --------     -------
+ 2.3  23     cp    cp    c'      120.0000     34.6799
+
+
+
+#torsion_1      cvff_auto
+
+> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
+
+!Ver  Ref     I     J      K      L           Kphi        n           Phi0
+!---- ---    ----  ----   ----   ----      -------      ------     -------
+ 2.0  18     *     c_     n3n_   *          0.0500        3         0.
+                                                                      
+                                                                      
+
+#out_of_plane	cvff_auto
+
+> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
+
+!Ver  Ref     I     J     K     L           Kchi        n           Chi0
+!---- ---    ----  ----  ----  ----      -------      ------     -------
+ 2.0  18     *     c'_   *      *        10.0000        2       180.0000
+
+
+#nonbond(12-6)	cvff 
+
+@type A-B
+@combination geometric
+
+> E = Aij/r^12 - Bij/r^6
+> where  Aij = sqrt( Ai * Aj )
+>        Bij = sqrt( Bi * Bj )
+
+!Ver  Ref     I           A             B 
+!---- ---    ----    -----------   -----------
+ 1.0   1    st           12.3645       0.00954
+ 1.0   1    ao          196.1446       0.03230
+ 1.0   1    at           12.3645       0.00954
+ 1.0   1   mgo         1636.3265       0.07688
+ 1.0   1   cao         17814.73	       0.5987 
+ 1.0   1   feo           702.54	       0.0504
+ 1.0   1   lio           112.01	       0.0201
+ 1.0   1    ob       629358.0000     625.50000
+ 1.0   1  obss      629358.0000     625.50000
+ 1.0   1  obts      629358.0000     625.50000
+ 1.0   1  obos      629358.0000     625.50000
+ 1.0   1   ohs      629358.0000     625.50000
+ 1.0   1    oh      629358.0000     625.50000
+ 1.0   1   oh-      629358.0000     625.50000
+ 1.0   1    o*      629358.0000     625.50000
+ 1.0   1    ho        0.00000001       0.00000
+ 1.0   1    h*        0.00000001       0.00000
+ 1.0   1    Na       14763.1719      87.65132
+ 1.0   1    K        754506.86       549.37
+ 1.0   1    Cs       3998193.96	    1264.63
+ 1.0   1    Ca      125966.6068     224.46969
+ 1.0   1    Ba      1799606.56	    582.25
+ 1.0   1    Mg      1369.00	     69.22
+ 1.0   1    Sr      1185860.37	    688.73
+ 1.0   1    Pb      861150.71	    638.08
+ 1.0   1    Cl      21081006.97     2905.31
+
+
+#bond_increments        cvff
+
+!Ver  Ref     I     J       DeltaIJ     DeltaJI
+!---- ---    ----  ----     -------     -------
+ 2.3  23     no    o-        0.1684     -0.1684             
+
diff --git a/tools/msi2lmp/biosym_frc_files/compass_published.frc b/tools/msi2lmp/biosym_frc_files/compass_published.frc
new file mode 100644
index 0000000000..6c2e681b5c
--- /dev/null
+++ b/tools/msi2lmp/biosym_frc_files/compass_published.frc
@@ -0,0 +1,1381 @@
+!BIOSYM forcefield          1
+
+#version compass_published.frc     1.1     30-Jun-09
+#version compass_published.frc     1.0     01-Jun-09
+
+#define compass
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 1.0   1    atom_types                          compass
+ 1.0   1    equivalence                         compass
+ 1.0   1    quartic_bond                        compass
+ 1.0   1    quartic_angle                       compass
+ 1.0   1    bond-bond                           compass
+ 1.0   1    bond-bond_1_3                       compass
+ 1.0   1    bond-angle                          compass
+ 1.0   1    torsion_3                           compass
+ 1.0   1    end_bond-torsion_3                  compass
+ 1.0   1    middle_bond-torsion_3               compass
+ 1.0   1    angle-torsion_3                     compass
+ 1.0   1    wilson_out_of_plane                 compass
+ 1.0   1    angle-angle                         compass
+ 1.0   1    angle-angle-torsion_1               compass
+ 1.0   1    nonbond(9-6)                        compass
+ 1.0   1    bond_increments                     compass
+ 1.0   1    templates				compass
+
+#atom_types     compass
+
+> Atom type definitions for any variant of compass
+> Masses from CRC 1973/74 pages B-250.
+
+!Ver  Ref  Type    Mass      Element  Comment
+!---- ---  ----  ----------  -------  -----------------------------------------
+ 1.0   5    ar   39.94400     Ar         argon 
+ 1.0   1    c3a  12.01115     C          aromatic carbon
+ 1.0   5    c1o  12.01115     C          carbon in CO
+ 1.0   5    c2=  12.01115     C          carbon in CO2 and CS2
+ 1.0   7    c3'  12.01115     C          carbonyl carbon [one polar substituent]
+ 1.0   1    c4   12.01115     C          generic sp3 carbon
+ 1.0   8    c41o 12.01115     C          carbon, sp3, in methanol
+ 1.0   8    c43o 12.01115     C          carbon, sp3 in secondary alcohols
+ 1.0   1    c43  12.01115     C          sp3 carbon with three heavy atoms attached
+ 1.0   1    c44  12.01115     C          sp3 carbon with four heavy atoms attached
+ 1.0   3    c4o  12.01115     C          alpha carbon
+ 1.0   9    c4z  12.01115     C          carbon, sp3, bonded to -N3
+ 1.0   1    h1    1.00797     H          nonpolar hydrogen
+ 1.0   5    h1h   1.00797     H          hydrogen in H2
+ 1.0   3    h1o   1.00797     H          strongly polar hydrogen, bonded to O,F
+ 1.0   5    he    4.00300     He         helium
+ 1.0   5    kr   83.80000     Kr         krypton
+ 1.0   5    n1n  14.00670     N          nitrogen in N2
+ 1.0   5    n1o  14.00670     N          nitrogen in NO
+ 1.0   5    n1z  14.00670     N          nitrogen, terminal atom in -N3
+ 1.0   4    n2=  14.00670     N          nitrogen
+ 1.0   5    n2o  14.00670     N          nitrogen in NO2
+ 1.0   9    n2t  14.00670     N          nitrogen, central atom in -N3
+ 1.0   9    n2z  14.00670     N          nitrogen, first atom in -N3
+ 1.0   7    n3m  14.00670     N          sp3 nitrogen in amides without hydrogen
+ 1.0   6    n3o  14.00670     N          nitrogen in nitro group
+ 1.0   5    ne   20.18300     Ne         neon
+ 1.0   5    o1=  15.99940     O          oxygen in NO2 and SO2 [and carbonyl]
+ 1.0   5    o1=* 15.99940     O          oxygen in CO2
+ 1.0   6    o12  15.99940     O          oxygen in nitro group (-NO2)
+ 1.0   5    o1c  15.99940     O          oxygen in CO
+ 1.0   5    o1n  15.99940     O          oxygen in NO
+ 1.0   5    o1o  15.99940     O          oxygen in O2
+ 1.0   2    o2   15.99940     O          generic oxygen with two bonds attached
+ 1.0   3    o2e  15.99940     O          ether oxygen
+ 1.0   3    o2h  15.99940     O          hydroxyl oxygen
+ 1.0   6    o2n  15.99940     O          oxygen in nitrates
+ 1.0   7    o2s  15.99940     O          ester oxygen
+ 1.0   2    o2z  15.99940     O          oxygen, in siloxanes and zeolites
+ 1.0   4    p4=  30.97380     P          phosphorous 
+ 1.0   5    s1=  32.06400     S          sulfur in CS2
+ 1.0   5    s2=  32.06400     S          sulfur in SO2
+ 1.0   2    si4  28.08600     Si         generic silicon with four bonds attached
+ 1.0   2    si4c 28.08600     Si         a subset of si4, non-hydrogen atom attached [siloxanes]
+ 1.0   5    xe  131.30000     Xe         xenon
+
+
+#equivalence     compass
+
+!                          Equivalences
+!                 -----------------------------------------
+!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
+!---- ---   ----  ----     ----    -----    -------    ----
+ 1.0   5    ar    ar       ar       ar       ar        ar  
+ 1.0   5    c1o   c1o      c1o      c1o      c1o       c1o
+ 1.0   5    c2=   c2=      c2=      c2=      c2=       c2=
+ 1.0   1    c3a   c3a      c3a      c3a      c3a       c3a 
+ 1.0   7    c3'   c3'      c3'      c3'      c3'       c3' 
+ 1.0   1    c4    c4       c4       c4       c4        c4 
+ 1.0   8    c41o  c41o     c4       c4       c4        c4 
+ 1.0   8    c43o  c43o     c4       c4       c4        c4 
+ 1.0   1    c43   c43      c4       c4       c4        c4 
+ 1.0   1    c44   c44      c4       c4       c4        c4 
+ 1.0   3    c4o   c4o      c4       c4       c4        c4 
+ 1.0   9    c4z   c4z      c4       c4       c4        c4 
+ 1.0   1    h1    h1       h1       h1       h1        h1 
+ 1.0   5    h1h   h1h      h1h      h1       h1        h1 
+ 1.0   3    h1o   h1o      h1       h1       h1        h1 
+ 1.0   5    he    he       he       he       he        he 
+ 1.0   5    kr    kr       kr       kr       kr        kr 
+ 1.0   5    n1n   n1n      n1n      n1n      n1n       n1n
+ 1.0   5    n1o   n1o      n1o      n1o      n1o       n1o
+ 1.0   9    n1z   n1z      n1t      n1t      n1t       n1t
+ 1.0   4    n2=   n2=      n2=      n2=      n2=       n2=
+ 1.0   5    n2o   n2o      n2o      n2o      n2o       n2o
+ 1.0   9    n2t   n2t      n2t      n2t      n2t       n2t
+ 1.0   9    n2z   n2z      n2z      n2z      n2z       n2z
+ 1.0   7    n3m   n3m      n3m      n3m      n3m       n3m
+ 1.0   6    n3o   n3o      n3o      n3o      n3o       n3o
+ 1.0   5    ne    ne       ne       ne       ne        ne 
+ 1.0   5    o1=   o1=      o1=      o1=      o1=       o1=
+ 1.0   5    o1=*  o1=*     o1=      o1=      o1=       o1= 
+ 1.0   6    o12   o12      o1=      o1=      o1=       o1=
+ 1.0   5    o1c   o1c      o1c      o1c      o1c       o1c
+ 1.0   5    o1n   o1n      o1n      o1n      o1n       o1n
+ 1.0   5    o1o   o1o      o1o      o1o      o1o       o1o
+ 1.0   2    o2    o2       o2       o2       o2        o2 
+ 1.0   3    o2h   o2h      o2h      o2       o2        o2 
+ 1.0   3    o2e   o2e      o2e      o2       o2        o2 
+ 1.0   6    o2n   o2n      o2n      o2n      o2        o2 
+ 1.0   7    o2s   o2s      o2e      o2       o2        o2 
+ 1.0   2    o2z   o2z      o2z      o2z      o2z       o2z
+ 1.0   4    p4=   p4=      p4=      p4=      p4=       p4=
+ 1.0   5    s1=   s1=      s1=      s1=      s1=       s1=
+ 1.0   5    s2=   s2=      s2=      s2=      s2=       s2=
+ 1.0   2    si4   si4      si4      si4      si4       si4
+ 1.0   2    si4c  si4c     si4      si4      si4       si4
+ 1.0   5    xe    xe       xe       xe       xe        xe 
+
+
+#quartic_bond     compass
+
+> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4
+
+!Ver  Ref     I     J          R0         K2          K3          K4
+!---- ---    ----  ----     -------    --------   ---------    --------
+ 1.0   1     c3a   c3a       1.4170    470.8361   -627.6179   1327.6345
+ 1.0   1     c3a   c4        1.5010    321.9021   -521.8208    572.1628
+ 1.0   1     c3a   h1        1.0982    372.8251   -803.4526    894.3173
+ 1.0   1     c4    c4        1.5300    299.6700   -501.7700    679.8100
+ 1.0   1     c4    h1        1.1010    345.0000   -691.8900    844.6000
+ 1.0   2     o2z   si4       1.6400    350.1232   -517.3424    673.7067
+ 1.0   3     c3a   o2        1.3768    428.8798   -738.2350   1114.9655
+ 1.0   3     c3a   o2e       1.3768    428.8798   -738.2351   1114.9655
+ 1.0   3     c3a   o2h       1.3768    428.8798   -738.2351   1114.9655
+ 1.0   3     c4    o2e       1.4200    400.3954   -835.1951   1313.0142
+ 1.0   3     c4    o2h       1.4200    400.3954   -835.1951   1313.0142
+ 1.0   3     h1    o2h       0.9494    540.3633  -1311.8663   2132.4446
+ 1.0   4     c3a   n2=       1.4000    350.0000      0.0000      0.0000
+ 1.0   4     c3a   p4=       1.7890    197.7020   -332.2510    325.7160
+ 1.0   4     c4    n2=       1.4740    337.0600   -147.3700    213.6330
+ 1.0   4     c4    p4=       1.8000    218.1400   -329.5110    290.3490
+ 1.0   4     cl1p  p4=       2.0000    158.7770   -239.1290    210.0840
+ 1.0   4     f1p   p4=       1.5650    340.0000   -882.3840   1197.9190
+ 1.0   4     h1    n2=       1.0310    540.1120  -1500.2952   2431.0080
+ 1.0   4     h1    p4=       1.4300    285.2040   -575.6850    677.8460
+ 1.0   4     n2=   p4=       1.5980    393.0060   -751.4050    767.4310
+ 1.0   4     n3    p4=       1.6780    329.0000   -713.7950    902.9190
+ 1.0   4     o2    p4=       1.6000    333.0980   -726.6230    924.6200
+ 1.0   5     h1h   h1h       0.7412    414.2185   -805.6549    914.1296
+ 1.0   5     n1n   n1n       1.0977   1651.3730  -4069.3178   5984.9629
+ 1.0   5     o1o   o1o       1.2074    846.7150  -2247.1760   3478.9900
+ 1.0   5     c1o   o1c       1.1283   1368.7676  -3157.0007   4247.5298
+ 1.0   5     n1o   o1n       1.1506   1147.8362  -3167.7349   5099.5811
+ 1.0   5     o1=   s2=       1.4308    730.8387  -1531.7910   1859.7753
+ 1.0   5     c2=   o1=       1.1600   1161.3421  -2564.5706   3932.8735
+ 1.0   5     n2o   o1=       1.1930    620.0000  -1808.6018   3077.5918
+ 1.0   5     c2=   s1=       1.5540    559.0065  -1348.6633   1248.8604
+ 1.0   6     c3a   n3o       1.4300    313.8329   -568.6087    600.9597
+ 1.0   6     c4    n3o       1.4740    301.6051   -535.7028    555.0420
+ 1.0   6     c4    o2n       1.4350    400.3954   -835.1951   1313.0142
+ 1.0   6     h1    n3o       1.0400    439.9346   -943.7307   1180.9318
+ 1.0   6     n3o   o1=       1.2100    765.0664  -2070.2830   2793.3218
+ 1.0   6     n3o   o2n       1.4020    300.0000  -1000.0000   2000.0000
+ 1.0   7     c3'   o2e       1.3750    368.7309   -832.4784   1274.0231
+ 1.0   7     c3'   c4        1.5140    312.3719   -465.8290    473.8300
+ 1.0   7     c3'   o1=       1.2160    823.7948  -1878.7939   2303.5310
+ 1.0   7     c3'   c3a       1.4890    339.3574   -655.7236    670.2362
+ 1.0   7     c3'   n3m       1.3850    359.1591   -558.4730   1146.3810
+ 1.0   7     c3a   n3m       1.3950    344.0452   -652.1208   1022.2242
+ 1.0   9     n1t   n1t       1.1354   1337.7450  -2675.4900   3121.4049
+ 1.0   9     n2z   n2t       1.2343    720.3345  -1542.6689   1799.7804
+ 1.0   9     n2t   n1t       1.1354   1198.7450  -2675.4900   3121.4049
+ 1.0   9     n2z   c4        1.4814    324.4578   -648.9156    757.0681
+ 1.0   9     n2z   h1        1.0221    440.1623   -960.3246   1120.3787
+ 1.0   10    c3a   si4       1.8634    233.2433   -276.8692    161.6659
+ 1.0   10    c4    si4       1.8995    189.6536   -279.4210    307.5135
+ 1.0   10    h1    si4       1.4783    202.7798   -305.3603    280.2685
+ 1.0   10    si4   si4       2.3384    114.2164   -140.4212     80.7084
+ 1.0   10    c4    n3m       1.4000    350.0000      0.0000      0.0000
+
+
+#quartic_angle     compass
+
+> Delta = Theta - Theta0
+> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4
+
+!Ver  Ref     I     J     K       Theta0         K2         K3          K4
+!---- ---    ----  ----  ----    --------     -------    --------    --------
+ 1.0   1     c3a   c3a   c3a     118.9000     61.0226    -34.9931      0.0000
+ 1.0   1     c3a   c3a   c4      120.0500     44.7148    -22.7352      0.0000
+ 1.0   1     c3a   c3a   h1      117.9400     35.1558    -12.4682      0.0000
+ 1.0   1     c3a   c4    c3a     111.0000     44.3234     -9.4454      0.0000
+ 1.0   1     c3a   c4    c4      108.4000     43.9594     -8.3924     -9.3379
+ 1.0   1     c3a   c4    h1      111.0000     44.3234     -9.4454      0.0000
+ 1.0   1     c4    c4    c4      112.6700     39.5160     -7.4430     -9.5583
+ 1.0   1     c4    c4    h1      110.7700     41.4530    -10.6040      5.1290
+ 1.0   1     h1    c4    h1      107.6600     39.6410    -12.9210     -2.4318
+ 1.0   2     h1    o2z   si4     122.8000     23.7764    -19.8152      9.6331
+ 1.0   2     si4   o2z   si4     159.0000      8.5000    -13.4188     -4.1785
+ 1.0   2     c3a   si4   o2z     114.9060     23.0218    -31.3993     24.9814
+ 1.0   2     c4    si4   o2z     114.9060     23.0218    -31.3993     24.9814
+ 1.0   2     h1    si4   o2z     107.4000     57.6643    -10.6506      4.6274
+ 1.0   2     o2z   si4   o2z     110.7000     70.3069     -6.9375      0.0000
+ 1.0   3     c3a   c3a   o2      123.4200     73.6781    -21.6787      0.0000
+ 1.0   3     c4    c4    o2      111.2700     54.5381     -8.3642    -13.0838
+ 1.0   3     h1    c4    o2      108.7280     58.5446    -10.8088    -12.4006
+ 1.0   3     c3a   o2    c4      102.9695     38.9739     -6.2595     -8.1710
+ 1.0   3     c3a   o2    h1      108.1900     53.1250     -8.5016      0.0000
+ 1.0   3     c4    o2    c4      104.5000     35.7454    -10.0067     -6.2729
+ 1.0   3     c4    o2    h1      105.8000     52.7061    -12.1090     -9.8681
+ 1.0   4     c3a   c3a   n2=     120.0000     60.0000      0.0000      0.0000
+ 1.0   4     c3a   c3a   p4=     120.0010     47.8410    -15.2290    -10.9070
+ 1.0   4     c4    c4    n2=     117.3170     55.2420      0.0000      0.0000
+ 1.0   4     h1    c4    n2=     107.4990     62.7310      0.0000      0.0000
+ 1.0   4     h1    c4    p4=     110.8860     33.8300     -7.0430     -7.2460
+ 1.0   4     c4    n2=   h1      117.2000     37.2620      0.0000      0.0000
+ 1.0   4     h1    n2=   h1      110.9100     31.0910      0.0000      0.0000
+ 1.0   4     h1    n2=   p4=     120.0000     26.0680     -8.2980     -5.9430
+ 1.0   4     p4=   n2=   p4=     135.0000     23.8680     -8.7360      0.0000
+ 1.0   4     c4    n3    p4=     120.0830     25.0010     -6.1170     -5.4570
+ 1.0   4     h1    n3    p4=     120.0830     25.0010     -6.1170     -5.4570
+ 1.0   4     c4    o2    p4=     118.2830     35.0010    -10.3600     -7.8700
+ 1.0   4     h1    o2    p4=     117.0000     26.0310     -5.8280     -5.6200
+ 1.0   4     c3a   p4=   c3a     110.2310     56.1850    -17.3160    -12.7280
+ 1.0   4     c3a   p4=   h1      108.2310     36.1850     -6.4880     -7.6460
+ 1.0   4     c3a   p4=   n2=     109.6000     63.0620    -19.7400    -14.3290
+ 1.0   4     c3a   p4=   n3      108.1650     70.9770    -11.5480    -15.1090
+ 1.0   4     c3a   p4=   o2      107.3650     71.9770    -10.9430    -15.2900
+ 1.0   4     c4    p4=   c4      102.5000     48.2320     -5.7980     -9.9660
+ 1.0   4     c4    p4=   h1      102.9000     52.0710     -6.4680    -10.7730
+ 1.0   4     c4    p4=   n2=     119.3000     47.3660    -14.6410    -10.7360
+ 1.0   4     h1    p4=   h1      101.4080     39.6950     -5.1340     -8.2270
+ 1.0   4     h1    p4=   n2=     110.0330     45.9780    -14.0520    -10.3990
+ 1.0   4     h1    p4=   n3      103.9780     68.2570     -9.2210    -14.1740
+ 1.0   4     h1    p4=   o2      103.9780     73.2570     -9.8970    -15.2120
+ 1.0   4     n2=   p4=   n2=     125.0000     90.5230    -20.8010    -19.6020
+ 1.0   4     n2=   p4=   n3      123.2150     89.9230    -32.6120    -21.0960
+ 1.0   4     n2=   p4=   o2      112.2150     99.9230    -32.0930    -22.8210
+ 1.0   4     n3    p4=   n3      107.1000     85.7690     -5.7790    -17.4890
+ 1.0   4     n3    p4=   o2      108.3000     86.7690     -5.1750    -17.6710
+ 1.0   4     o2    p4=   o2      107.5000     86.7690     -4.5700    -17.8520
+ 1.0   5     o1=   c2=   o1=     180.0000     57.1000      0.0000      0.0000
+ 1.0   5     s1=   c2=   s1=     180.0000     48.0000      0.0000      0.0000
+ 1.0   5     o1=   n2o   o1=     134.1000    150.0000    -82.1013    -40.0005
+ 1.0   5     o1=   s2=   o1=     119.3000    115.2627    -35.6278    -26.1261
+ 1.0   6     c3a   c3a   n3o     118.8000     29.2436     -8.8495     -6.6020
+ 1.0   6     h1    c4    n3o     107.0000     54.9318     -9.1333    -11.5434
+ 1.0   6     h1    c4    o2n     108.7280     58.5446    -10.8088    -12.4006
+ 1.0   6     c3a   n3o   o1=     117.7000     63.9404    -18.4524    -14.3129
+ 1.0   6     c4    n3o   o1=     117.5000     64.5228    -18.4582    -14.4215
+ 1.0   6     h1    n3o   o1=     115.7000     53.8034    -14.1991    -11.8708
+ 1.0   6     o1=   n3o   o1=     128.0000     95.1035    -47.4240    -27.9164
+ 1.0   6     c4    o2n   n3o     108.5000     55.7454    -10.0067     -6.2729
+ 1.0   6     c4    c4    o2n     105.0000     54.5381     -8.3642    -13.0838
+ 1.0   6     o2n   n3o   o1=     112.8000     85.5228    -18.4582    -14.4215
+ 1.0   7     c3'   o2    c4      109.0000     38.9739     -6.2595     -8.1710
+ 1.0   7     c3'   c4    h1      107.8594     38.0833    -17.5074      0.0000
+ 1.0   7     c3'   n3m   c3'     121.9556     76.3105    -26.3166    -17.6944
+ 1.0   7     c3a   c3a   c3'     116.0640     71.2598    -15.8273      2.0506
+ 1.0   7     c3a   c3'   n3m     108.4400     84.8377    -19.9640      2.7405
+ 1.0   7     c3a   c3'   o1=     125.5320     72.3167    -16.0650      2.0818
+ 1.0   7     c3a   c3a   n3m     120.7640     73.2738    -27.4033     13.3920
+ 1.0   7     c3a   n3m   c3'     120.0700     47.1131    -32.5592     13.1257
+ 1.0   7     o1=   c3'   o2      118.9855     98.6813    -22.2485     10.3673
+ 1.0   7     o1=   c3'   c4      119.3000     65.1016    -17.9766      0.0000
+ 1.0   7     o2    c3'   c4      100.3182     88.8631     -3.8323     -7.9802
+ 1.0   7     n3m   c3'   o1=     121.5420     92.5720    -34.4800    -11.1871
+ 1.0   9     n2z   n2t   n1t     171.6211     47.7899      0.0000      0.0000
+ 1.0   9     n2t   n2z   h1      110.0345     55.7635      0.6618      0.0022
+ 1.0   9     n2t   n2z   c4      113.5017     82.6294      0.9845      0.0033
+ 1.0   9     n2z   c4    h1      107.9744     52.7803      0.6615      0.0023
+ 1.0   9     n2z   c4    c4      110.9900     77.9387      0.9499      0.0033
+ 1.0   10    c3a   c3a   si4     120.0000     30.4689    -23.5439      0.0000
+ 1.0   10    c4    c4    si4     112.6700     39.5160     -7.4430      0.0000
+ 1.0   10    h1    c4    si4     112.0355     28.7721    -13.9523      0.0000
+ 1.0   10    c3a   si4   h1      109.5932     41.9497    -42.3639     48.1442
+ 1.0   10    c4    si4   c4      113.1855     36.2069    -20.3939     20.0172
+ 1.0   10    c4    si4   h1      112.0977     36.4832    -12.8094      0.0000
+ 1.0   10    h1    si4   h1      108.6051     32.5415     -8.3164      0.0000
+ 1.0   10    c4    si4   si4     113.0000     19.4692    -34.3471      0.0000
+ 1.0   10    h1    si4   si4     112.0893     22.5062    -11.5926      0.0000
+ 1.0   10    si4   si4   si4     114.2676     24.9501    -19.5949      0.0000
+
+#bond-bond     compass
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver  Ref     I     J     K       K(b,b')
+!---- ---    ----  ----  ----     -------
+ 1.0   1     c3a   c3a   c3a      68.2856
+ 1.0   1     c3a   c3a   c4       12.0676
+ 1.0   1     c3a   c3a   h1        1.0795
+ 1.0   1     c3a   c4    h1        2.9168
+ 1.0   1     c4    c4    h1        3.3872
+ 1.0   1     h1    c4    h1        5.3316
+ 1.1   2     h1    c4    si4       6.3820
+ 1.0   2     h1    o2z   si4       6.3820
+ 1.0   2     si4   o2z   si4      41.1143
+ 1.0   2     c4    si4   o2z       5.4896
+ 1.0   2     h1    si4   o2z      11.6183
+ 1.0   2     o2z   si4   o2z      41.1143
+ 1.0   3     c3a   c3a   o2       48.4754
+ 1.0   3     h1    c3a   o2        4.5800
+ 1.0   3     c4    c4    o2       11.4318
+ 1.0   3     h1    c4    o2       23.1979
+ 1.0   3     o2    c4    o2        8.2983
+ 1.0   3     c3a   o2    h1       20.6577
+ 1.0   3     c4    o2    c4       -7.1131
+ 1.0   3     c4    o2    h1       -9.6879
+ 1.0   4     c4    c4    n2=      22.7100
+ 1.0   4     h1    c4    n2=       5.6640
+ 1.0   4     h1    c4    p4=       1.0500
+ 1.0   4     c4    n2=   h1       12.5630
+ 1.0   4     h1    n2=   h1        1.4570
+ 1.0   4     h1    n2=   p4=     -18.2870
+ 1.0   4     p4=   n2=   p4=      20.0000
+ 1.0   4     c4    p4=   c4        6.2460
+ 1.0   4     c4    p4=   h1        3.8820
+ 1.0   4     c4    p4=   n2=       1.0720
+ 1.0   4     h1    p4=   h1       20.0000
+ 1.0   4     h1    p4=   n2=      12.5700
+ 1.0   4     n2=   p4=   n2=      20.0000
+ 1.0   5     o1=   c2=   o1=     275.4350
+ 1.0   5     s1=   c2=   s1=     100.7369
+ 1.0   5     o1=   n2o   o1=      20.0000
+ 1.0   5     o1=   s2=   o1=      20.0000
+ 1.0   6     c3a   c3a   n3o      21.0495
+ 1.0   6     c4    c4    o2n      11.4318
+ 1.0   6     h1    c4    n3o       3.3770
+ 1.0   6     h1    c4    o2n      23.1979
+ 1.0   6     c3a   n3o   o1=      93.7948
+ 1.0   6     o2n   n3o   o1=      80.0000
+ 1.0   6     c4    n3o   o1=      48.1403
+ 1.0   6     h1    n3o   o1=      14.8226
+ 1.0   6     o1=   n3o   o1=     265.7106
+ 1.0   7     c3'   o2    c3a      69.5999
+ 1.0   7     c3'   c4    h1        2.2522
+ 1.0   7     c3'   n3m   c3'      25.9530
+ 1.0   7     c3a   c4    o2        0.0000
+ 1.0   7     c3a   o2    c3a       0.0000
+ 1.0   7     c3'   c3a   c3a      37.8749
+ 1.0   7     c3a   c3'   n3m       0.0000
+ 1.0   7     c3a   c3'   o1=     116.9445
+ 1.0   7     c3a   c3a   n3m      37.8749
+ 1.0   7     c3a   n3m   c3'       0.0000
+ 1.0   7     o1=   c3'   o2      210.1813
+ 1.0   7     c4    c3'   o1=      77.5201
+ 1.0   7     c4    c3'   o2       19.1069
+ 1.0   7     n3m   c3'   o1=     138.4954
+ 1.0   9     h1    n2z   n2t      14.9026
+ 1.0   9     n2z   n2t   n1t     204.9909
+ 1.0   9     n2t   n2z   c4       84.2075
+ 1.0   9     n2z   c4    h1       18.4621
+ 1.0   9     n2z   c4    c4       36.9309
+ 1.0   10    h1    c4    si4       1.6561
+ 1.0   10    c3a   c3a   si4      21.3938
+ 1.0   10    c3a   si4   h1        3.9264
+ 1.0   10    c4    si4   c4        3.7419
+ 1.0   10    c4    si4   h1        3.9340
+ 1.0   10    c4    si4   si4       2.3030
+ 1.0   10    h1    si4   h1        4.6408
+ 1.0   10    h1    si4   si4       3.5172
+ 1.0   10    si4   si4   si4       6.0704
+
+
+#bond-bond_1_3        compass
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver Ref    I     J     K     L      K(b,b')
+!--- ---  ----- ----- ----- -----   --------
+ 1.0  1   c3a   c3a   c3a   c3a      53.0000
+ 1.0  1   c3a   c3a   c3a   c4        2.5085
+ 1.0  1   c3a   c3a   c3a   h1       -6.2741
+ 1.0  1   c4    c3a   c3a   h1        0.8743
+ 1.0  1   h1    c3a   c3a   h1       -1.7077
+ 1.0  1   c3a   c3a   c4    h1       -3.4826
+ 1.0  3   c3a   c3a   c3a   o2       -2.2436
+ 1.0  3   h1    c3a   c3a   o2       -2.0517
+ 1.0  3   c3a   c3a   o2    h1        1.1590
+
+
+#bond-angle     compass
+
+> E = K * (R - R0) * (Theta - Theta0)
+
+!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
+!---- ---    ----  ----  ----     ---------- -----------
+ 1.0   1     c3a   c3a   c3a      28.8708
+ 1.0   1     c3a   c3a   c4       31.0771     47.0579
+ 1.0   1     c3a   c3a   h1       20.0033     24.2183
+ 1.0   1     c3a   c4    h1       26.4608     11.7717
+ 1.0   1     c4    c4    c4        8.0160
+ 1.0   1     c4    c4    h1       20.7540     11.4210
+ 1.0   1     h1    c4    h1       18.1030
+ 1.0   2     h1    o2z   si4      18.0902     31.0726
+ 1.0   2     si4   o2z   si4      28.6686
+ 1.0   2     c4    si4   o2z       6.4278     20.5669
+ 1.0   2     h1    si4   o2z       6.4278     20.5669
+ 1.0   2     o2z   si4   o2z      23.4380
+ 1.0   3     c3a   c3a   o2       58.4790    107.6806
+ 1.0   3     c4    c4    o2        2.6868     20.4033
+ 1.0   3     h1    c4    o2        4.6189     55.3270
+ 1.0   3     c3a   o2    h1       53.8614     23.9224
+ 1.0   3     c4    o2    c4       -2.8112
+ 1.0   3     c4    o2    h1       28.5800     18.9277
+ 1.0   4     c4    c4    n2=      19.2440     59.4220
+ 1.0   4     h1    c4    n2=       6.4070     46.3730
+ 1.0   4     h1    c4    p4=      19.8120     16.9400
+ 1.0   4     c4    n2=   h1       18.4860      7.8370
+ 1.0   4     h1    n2=   h1        8.4900
+ 1.0   4     h1    n2=   p4=      40.0630     90.7910
+ 1.0   4     c4    p4=   c4       12.8050
+ 1.0   4     c4    p4=   h1       11.1260    -19.4700
+ 1.0   4     c4    p4=   n2=      -7.1280     26.3530
+ 1.0   4     h1    p4=   n2=     -24.3830     72.9250
+ 1.0   5     o1=   n2o   o1=     -50.0000
+ 1.0   5     o1=   s2=   o1=      45.0585
+ 1.0   6     c3a   c3a   n3o      30.5211     59.8025
+ 1.0   6     c4    c4    o2n       2.6868     20.4033
+ 1.0   6     h1    c4    n3o      12.2491     30.5314
+ 1.0   6     h1    c4    o2n       4.6189     55.3270
+ 1.0   6     c3a   n3o   o1=      40.3757     92.1955
+ 1.0   6     c4    n3o   o1=      27.2141     93.9927
+ 1.0   6     h1    n3o   o1=      -8.6275     58.6036
+ 1.0   6     o1=   n3o   o1=      95.6936
+ 1.0   7     c3'   o2    c4       21.5366    -16.6748
+ 1.0   7     c3'   c4    h1       15.5988     14.6287
+ 1.0   7     c3'   n3m   c3'      20.0533
+ 1.0   7     c3'   c3a   c3a      23.6977     45.8865
+ 1.0   7     c3a   c3a   n3m      35.8865     53.6977
+ 1.0   7     c3a   c3'   o1=      72.8758     76.1093
+ 1.0   7     o1=   c3'   o2       79.4497     57.0987
+ 1.0   7     c4    c3'   o1=      31.8455     46.6613
+ 1.0   7     c4    c3'   o2        1.3435      4.6978
+ 1.0   7     n3m   c3'   o1=      62.7124     52.4045
+ 1.0   9     h1    n2z   n2t      37.4419    141.1218
+ 1.0   9     n2z   n2t   n1t      25.5611      1.2222
+ 1.0   9     n2t   n2z   c4      195.9722     88.2679
+ 1.0   9     n2z   c4    h1       61.9652      3.3182
+ 1.0   9     n2z   c4    c4       67.8888     34.8803
+ 1.0   10    c3a   c3a   si4      14.5831     23.7679
+ 1.0   10    h1    c4    si4      16.6908     18.2764
+ 1.0   10    c3a   si4   h1       22.5947      8.7811
+ 1.0   10    c4    si4   c4       18.5805
+ 1.0   10    c4    si4   h1       13.3961      7.4104
+ 1.0   10    c4    si4   si4      16.9455     11.4377
+ 1.0   10    h1    si4   h1        9.3467
+ 1.0   10    h1    si4   si4       5.6630      2.0706
+ 1.0   10    si4   si4   si4       8.9899
+
+
+#torsion_3     compass
+
+> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
+
+!Ver  Ref     I     J     K     L           V1     Phi0        V2     Phi0        V3     Phi0
+!---- ---    ----  ----  ----  ----      -------  ------    -------  ------    -------  ------
+ 1.0   1     c3a   c3a   c3a   c3a        8.3667    0.0      1.2000    0.0      0.0000    0.0
+ 1.0   1     c3a   c3a   c3a   c4         0.0000    0.0      4.4072    0.0      0.0000    0.0
+ 1.0   1     c3a   c3a   c3a   h1         0.0000    0.0      3.9661    0.0      0.0000    0.0
+ 1.0   1     c4    c3a   c3a   h1         0.0000    0.0      1.5590    0.0      0.0000    0.0
+ 1.0   1     h1    c3a   c3a   h1         0.0000    0.0      2.3500    0.0      0.0000    0.0
+ 1.0   1     c3a   c3a   c4    c3a       -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+ 1.0   1     c3a   c3a   c4    c4        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+ 1.0   1     c3a   c3a   c4    h1        -0.2802    0.0     -0.0678    0.0     -0.0122    0.0
+ 1.0   1     c3a   c4    c4    h1        -0.0228    0.0      0.0280    0.0     -0.1863    0.0
+ 1.0   1     c4    c4    c4    c4         0.0000    0.0      0.0514    0.0     -0.1430    0.0
+ 1.0   1     c4    c4    c4    h1         0.0000    0.0      0.0316    0.0     -0.1681    0.0
+ 1.0   1     h1    c4    c4    h1        -0.1432    0.0      0.0617    0.0     -0.1530    0.0
+ 1.0   1     *     c3a   c3a   *          0.0000    0.0      4.5000    0.0      0.0000    0.0
+ 1.0   1     *     c4    c4    *          0.0000    0.0      0.0000    0.0     -0.1530    0.0
+ 1.0   2     h1    o2z   si4   c4         0.0000    0.0      0.0000    0.0     -0.0500    0.0
+ 1.0   2     h1    o2z   si4   h1         0.0000    0.0      0.0000    0.0     -0.0500    0.0
+ 1.0   2     h1    o2z   si4   o2z        0.0000    0.0      0.0000    0.0     -0.0500    0.0
+ 1.0   2     si4   o2z   si4   c4         0.0000    0.0      0.0000    0.0     -0.0100    0.0
+ 1.0   2     si4   o2z   si4   h1         0.0000    0.0      0.0000    0.0     -0.0100    0.0
+ 1.0   2     si4   o2z   si4   o2z       -0.2250    0.0      0.0000    0.0     -0.0100    0.0
+ 1.0   2     *     o2z   si4   *          0.0000    0.0      0.0000    0.0     -0.0100    0.0
+ 1.0   3     c3a   c3a   c3a   o2         0.0000    0.0      4.8498    0.0      0.0000    0.0
+ 1.0   3     h1    c3a   c3a   o2         0.0000    0.0      1.7234    0.0      0.0000    0.0
+ 1.0   3     c3a   c3a   o2    c4         0.0000    0.0      1.5000    0.0      0.0000    0.0
+ 1.0   3     c3a   c3a   o2    h1        -0.6900    0.0      0.5097    0.0      0.0095    0.0
+ 1.0   3     c4    c4    c4    o2         0.7137    0.0      0.2660    0.0     -0.2545    0.0
+ 1.0   3     h1    c4    c4    o2        -0.1435    0.0      0.2530    0.0     -0.0905    0.0
+ 1.0   3     o2    c4    c4    o2         1.1000    0.0     -0.0500    0.0     -0.1441    0.0
+ 1.0   3     c4    c4    o2    c4        -0.4000    0.0     -0.4028    0.0     -0.2450    0.0
+ 1.0   3     c4    c4    o2    h1        -0.6732    0.0     -0.4778    0.0     -0.1670    0.0
+ 1.0   3     h1    c4    o2    c3a        0.9513    0.0      0.1155    0.0      0.0720    0.0
+ 1.0   3     h1    c4    o2    c4         0.5302    0.0      0.0000    0.0     -0.3966    0.0
+ 1.0   3     h1    c4    o2    h1         0.1863    0.0     -0.4338    0.0     -0.2121    0.0
+ 1.0   4     c3a   c3a   c3a   p4=        0.0000    0.0      5.4770    0.0      0.0000    0.0
+ 1.0   4     h1    c3a   c3a   p4=        0.0000    0.0      2.2700    0.0      0.0000    0.0
+ 1.0   4     c3a   c3a   p4=   h1        -0.2720    0.0      1.1900    0.0      0.0000    0.0
+ 1.0   4     c3a   c3a   p4=   n2=       -0.2720    0.0      1.1900    0.0      0.0000    0.0
+ 1.0   4     c4    c4    c4    n2=        0.0970    0.0      0.0720    0.0     -0.2580    0.0
+ 1.0   4     h1    c4    c4    n2=       -0.1510    0.0      0.0100    0.0     -0.1860    0.0
+ 1.0   4     c4    c4    n2=   h1        -5.0720    0.0     -0.4980    0.0     -0.4380    0.0
+ 1.0   4     h1    c4    n2=   h1         1.2660    0.0     -0.7740    0.0      0.0380    0.0
+ 1.0   4     h1    c4    p4=   c4         0.0000    0.0      0.0000    0.0     -0.0680    0.0
+ 1.0   4     h1    c4    p4=   h1         0.0000    0.0      0.0000    0.0     -0.0680    0.0
+ 1.0   4     h1    c4    p4=   n2=        0.0000    0.0      0.0000    0.0     -0.0680    0.0
+ 1.0   4     h1    n2=   p4=   c3a        0.0000    0.0      0.0000    0.0     -0.3500    0.0
+ 1.0   4     h1    n2=   p4=   c4         0.0000    0.0      0.0000    0.0     -0.3690    0.0
+ 1.0   4     h1    n2=   p4=   h1         0.0000    0.0      0.0000    0.0     -0.3500    0.0
+ 1.0   4     h1    n2=   p4=   o2         0.0000    0.0      0.0000    0.0     -0.3500    0.0
+ 1.0   4     p4=   n2=   p4=   h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
+ 1.0   4     p4=   n2=   p4=   n2=        1.8000    0.0      0.5000    0.0      2.0000    0.0
+ 1.0   4     h1    n3    p4=   h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
+ 1.0   4     h1    n3    p4=   n2=        0.0000    0.0      0.0000    0.0      0.0000    0.0
+ 1.0   4     h1    n3    p4=   o2         0.0000    0.0      0.0000    0.0      0.0000    0.0
+ 1.0   4     h1    o2    p4=   h1         5.7080    0.0      2.1180    0.0      0.0000    0.0
+ 1.0   4     h1    o2    p4=   n2=        5.7080    0.0      2.1180    0.0      0.0000    0.0
+ 1.0   4     h1    o2    p4=   o2         5.7080    0.0      2.1180    0.0      0.0000    0.0
+ 1.0   4     *     o2    p4=   *          5.7080    0.0      2.1180    0.0      0.0000    0.0
+ 1.0   4     *     c3a   n2=   *          0.0000    0.0      1.0000    0.0      0.0000    0.0
+ 1.0   4     *     c3a   p4=   *         -0.2720    0.0      1.1900    0.0      0.0000    0.0
+ 1.0   4     *     c4    n2=   *          0.0000    0.0      0.0000    0.0     -0.0200    0.0
+ 1.0   4     *     c4    p4=   *          0.0000    0.0      0.0000    0.0     -0.0680    0.0
+ 1.0   4     *     n2=   p4=   *          0.0000    0.0      0.0000    0.0     -0.3500    0.0
+ 1.0   4     *     n3    p4=   *          0.0000    0.0      0.0000    0.0      0.0000    0.0
+ 1.0   6     c3a   c3a   c3a   n3o        0.0000    0.0      7.2124    0.0      0.0000    0.0
+ 1.0   6     h1    c3a   c3a   n3o        0.0000    0.0      2.9126    0.0      0.0000    0.0
+ 1.0   6     c3a   c3a   n3o   o1=        0.0000    0.0      1.1600    0.0      0.0000    0.0
+ 1.0   6     c4    c4    n3o   o1=        0.0000    0.0      0.0000    0.0     -0.3500    0.0
+ 1.0   6     h1    c4    n3o   o1=        0.0000    0.0      0.0000    0.0     -0.3500    0.0
+ 1.0   6     c4    c4    o2    n3o        0.0000    0.0     -0.4000    0.0     -0.2000    0.0
+ 1.0   6     o1=   n3o   o2    c4         0.0000    0.0      2.0000    0.0      0.0000    0.0
+ 1.0   7     c3'   c3a   c3a   c3a        0.0000    0.0      4.6282    0.0      0.0000    0.0
+ 1.0   7     c3'   c3a   c3a   h1         0.0000    0.0      2.1670    0.0      0.0000    0.0
+ 1.0   7     c3'   n3m   c3a   c3a        0.0000    0.0      0.6500    0.0      0.0000    0.0
+ 1.0   7     c3'   n3m   c3'   o1        -0.4066    0.0      1.2513    0.0     -0.7507    0.0
+ 1.0   7     c3'   o2    c4    c4         0.1302    0.0     -0.3250    0.0      0.1134    0.0
+ 1.0   7     c3'   o2    c4    h1         0.9513    0.0      0.1155    0.0      0.0000    0.0
+ 1.0   7     c3a   c3a   c3'   o1=        0.0000    0.0      0.7800    0.0      0.0000    0.0
+ 1.0   7     c3a   c3a   c3a   n3m        0.0000    0.0      3.4040    0.0      0.0000    0.0
+ 1.0   7     c3a   n3m   c3'   o1=        0.0000    0.0      2.0521    0.0      0.0000    0.0
+ 1.0   7     c4    o2    c3'   c4        -2.5594    0.0      2.2013    0.0      0.0325    0.0
+ 1.0   7     c4    o2    c3'   o1=        0.8905    0.0      3.2644    0.0      0.2646    0.0
+ 1.0   7     o1=   c3'   c4    h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
+ 1.0   7     o2    c3'   c4    h1         0.0000    0.0      0.0000    0.0      0.0000    0.0
+ 1.0   7     n3m   c3a   c3a   h1         0.0000    0.0      3.4040    0.0      0.0000    0.0
+ 1.0   9     h1    n2z   n2t   n1t        0.0000    0.0      0.0000    0.0     -0.2637    0.0
+ 1.0   9     c4    n2z   n2t   n1t        0.0000    0.0      0.0000    0.0     -0.1823    0.0
+ 1.0   9     n2t   n2z   c4    h1         0.0000    0.0      0.0000    0.0     -0.2181    0.0
+ 1.0   9     n2t   n2z   c4    c4         0.0000    0.0      0.0000    0.0     -0.2021    0.0
+ 1.0   9     n2z   c4    c4    h1         0.0000    0.0      0.0000    0.0     -0.2259    0.0
+ 1.0   10    c3a   c3a   c3a   si4        0.0000    0.0      4.3270    0.0      0.0000    0.0
+ 1.0   10    h1    c3a   c3a   si4        0.0000    0.0      1.5093    0.0      0.0000    0.0
+ 1.0   10    c3a   c3a   si4   *          0.0000    0.0      0.0000    0.0     -0.0231    0.0
+ 1.0   10    c4    c4    si4   si4       -0.3500    0.0      0.0000    0.0     -0.0657    0.0
+ 1.0   10    *     c4    si4   *          0.0000    0.0      0.0000    0.0     -0.0657    0.0
+ 1.0   10    *     si4   si4   *          0.0000    0.0      0.0000    0.0     -0.0657    0.0
+
+
+#end_bond-torsion_3     compass
+
+> E = (R - R0) * 
+>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
+
+!                                                      LEFT                                   RIGHT
+!                                        -------------------------------         -------------------------------
+!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
+!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
+ 1.0   1     c3a   c3a   c3a   c3a       -0.1185      6.3204      0.0000
+ 1.0   1     c3a   c3a   c3a   c4         0.0000     -0.6918      0.0000          0.0000      0.2421      0.0000 
+ 1.0   1     c3a   c3a   c3a   h1         0.0000     -6.8958      0.0000          0.0000     -0.4669      0.0000 
+ 1.0   1     c4    c3a   c3a   h1         0.0000     -1.7970      0.0000          0.0000     -0.4879      0.0000 
+ 1.0   1     h1    c3a   c3a   h1         0.0000     -0.6890      0.0000
+ 1.0   1     c3a   c3a   c4    c4         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
+ 1.0   1     c3a   c3a   c4    h1        -0.5835      1.1220      0.3978          1.3997      0.7756      0.0000 
+ 1.0   1     c3a   c4    c4    h1         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
+ 1.0   1     c4    c4    c4    c4        -0.0732      0.0000      0.0000
+ 1.0   1     c4    c4    c4    h1         0.2486      0.2422     -0.0925          0.0814      0.0591      0.2219 
+ 1.0   1     h1    c4    c4    h1         0.2130      0.3120      0.0777
+ 1.0   3     c3a   c3a   c3a   o2         0.0000      0.2655      0.0000          0.0000      4.8905      0.0000 
+ 1.0   3     h1    c3a   c3a   o2         0.0000     -1.5867      0.0000          0.0000      4.2641      0.0000 
+ 1.0   3     c3a   c3a   o2    h1         0.9000     -1.3456      1.1900          3.4132      0.5873     -0.1323 
+ 1.0   3     c4    c4    c4    o2        -0.3190      0.4411     -0.7174          1.1538      0.8409     -0.9138 
+ 1.0   3     h1    c4    c4    o2         0.9681      0.9551      0.0436          0.5903      0.6669      0.8584 
+ 1.0   3     o2    c4    c4    o2         1.0165      0.7553     -0.4609
+ 1.0   3     c4    c4    o2    c4        -0.2456      1.0517     -0.7795          0.4741      1.2635      0.5576 
+ 1.0   3     c4    c4    o2    h1        -0.5800      0.9004      0.0000          0.0000      0.5343      0.9025 
+ 1.0   3     h1    c4    o2    c4        -0.6054      1.3339      0.9648         -0.1620      0.1564     -1.1408 
+ 1.0   3     h1    c4    o2    h1        -1.7554      1.3145      0.2263          0.2493      0.6803      0.0000 
+ 1.0   7     o1=   c3'   n3m   c3'       -0.7019      0.8305     -0.6874          0.1726     -0.4823      0.2666 
+ 1.0   7     c4    c4    o2    c3'       -1.2164     -0.1715     -0.0964          0.2560      0.8133     -0.0728 
+ 1.0   7     h1    c4    o2    c3'        0.9589      0.9190     -0.6015          0.2282      2.2998     -0.4473 
+ 1.0   7     c4    c3'   o2    c4         0.1928      1.3187      0.8599          0.0004     -1.0975      0.4831 
+ 1.0   7     o1=   c3'   o2    c4        -4.2421     10.1102      1.6824          0.0882     -2.4309     -0.7426 
+ 1.0   7     o1=   c3'   c4    h1         0.0536      0.0354      0.3853          2.9036      0.5307      0.1439 
+ 1.0   7     o2    c3'   c4    h1         0.4160     -0.1140      0.7099          0.7800      1.3339      0.3268 
+
+
+#middle_bond-torsion_3     compass
+
+> E = (R - R0) * 
+>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
+
+!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)
+!---- ---    ----  ----  ----  ----     --------     -------     -------
+ 1.0   1     c3a   c3a   c3a   c3a       27.5989     -2.3120      0.0000
+ 1.0   1     c3a   c3a   c3a   c4         0.0000      9.1792      0.0000
+ 1.0   1     c3a   c3a   c3a   h1         0.0000     -1.1521      0.0000
+ 1.0   1     c4    c3a   c3a   h1         0.0000      3.9421      0.0000
+ 1.0   1     h1    c3a   c3a   h1         0.0000      4.8228      0.0000
+ 1.0   1     c3a   c3a   c4    c4         0.0000      0.0000      0.0000
+ 1.0   1     c3a   c3a   c4    h1        -5.5679      1.4083      0.3010
+ 1.0   1     c3a   c4    c4    h1         0.0000      0.0000      0.0000
+ 1.0   1     c4    c4    c4    c4       -17.7870     -7.1877      0.0000
+ 1.0   1     c4    c4    c4    h1       -14.8790     -3.6581     -0.3138
+ 1.0   1     h1    c4    c4    h1       -14.2610     -0.5322     -0.4864
+ 1.0   3     c3a   c3a   c3a   o2         0.0000      4.8255      0.0000
+ 1.0   3     h1    c3a   c3a   o2         0.0000      5.5432      0.0000
+ 1.0   3     c3a   c3a   o2    h1         1.1580      3.2697      3.5132
+ 1.0   3     c4    c4    c4    o2       -21.8842     -7.6764     -0.6868
+ 1.0   3     h1    c4    c4    o2       -16.7975     -1.2296     -0.2750
+ 1.0   3     o2    c4    c4    o2       -17.2585     -3.6157     -0.8364
+ 1.0   3     c4    c4    o2    c4        -5.9288     -2.7007     -0.3175
+ 1.0   3     c4    c4    o2    h1         1.2472      0.0000      0.7485
+ 1.0   3     h1    c4    o2    c4        -6.8007     -4.6546     -1.4101
+ 1.0   3     h1    c4    o2    h1         0.0000      0.9241     -0.5889
+ 1.0   4     c4    c4    c4    n2=        0.0000      0.0000      0.0000
+ 1.0   4     h1    c4    c4    n2=       -3.5150     -2.2980     -1.2770
+ 1.0   4     c4    c4    n2=   h1        -2.3800      2.5290     -0.7300
+ 1.0   4     h1    c4    n2=   h1        -0.4140     -2.8620      0.0070
+ 1.0   4     p4=   n2=   p4=   n2=        0.0000      0.0000      0.0000
+ 1.0   7     c3'   c3a   c3a   c3a        0.0000      3.8762      0.0000
+ 1.0   7     o1=   c3'   n3m   c3'       -0.1118     -1.1990      0.6784
+ 1.0   7     c4    c4    o2    c3'        9.9416      2.6421      2.2333
+ 1.0   7     h1    c4    o2    c3'        7.7147      4.2557     -1.0118
+ 1.0   7     o1=   c3'   c3a   c3a        0.0000      2.4002      0.0000
+ 1.0   7     c3a   c3a   c3a   n3m        0.0000      5.2012      0.0000
+ 1.0   7     c4    c3'   o2    c4         1.3445      3.5515     -4.9202
+ 1.0   7     o1=   c3'   o2    c4         0.4552      7.3091      0.2842
+ 1.0   7     o1=   c3'   c4    h1         0.0000      0.0000     -1.0000
+ 1.0   7     o2    c3'   c4    h1       -13.7686     -2.5959      1.1934
+ 1.0   7     h1    c3a   c3a   n3m        0.0000      5.2012      0.0000
+ 1.0   10    c3a   c3a   c3a   si4        0.0000     11.1576      0.0000
+ 1.0   10    h1    c3a   c3a   si4        0.0000      6.2168      0.0000
+ 1.0   10    c3a   c3a   si4   h1         0.0000      0.0000     -0.3146
+ 1.0   10    h1    c4    si4   h1         0.0000      0.0000     -0.5906
+ 1.0   10    h1    c4    si4   si4        0.0000      0.0000     -0.1909
+ 1.0   10    c4    si4   si4   h1         0.0000      0.0000     -0.6941
+ 1.0   10    h1    si4   si4   h1         0.0000      0.0000     -0.6302
+
+
+#angle-torsion_3     compass
+
+> E = (Theta - Theta0) * 
+>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
+
+!                                                      LEFT                                   RIGHT
+!                                        -------------------------------         -------------------------------
+!Ver  Ref     I     J     K     L          F(1)        F(2)        F(3)            F(1)        F(2)        F(3)
+!---- ---    ----  ----  ----  ----      -------     -------     -------         -------     -------     -------
+ 1.0   1     c3a   c3a   c3a   c3a        1.9767      1.0239      0.0000
+ 1.0   1     c3a   c3a   c3a   c4         0.0000      3.8987      0.0000          0.0000     -4.4683      0.0000 
+ 1.0   1     c3a   c3a   c3a   h1         0.0000      2.5014      0.0000          0.0000      2.7147      0.0000 
+ 1.0   1     c4    c3a   c3a   h1         0.0000     -0.1242      0.0000          0.0000      3.4601      0.0000 
+ 1.0   1     h1    c3a   c3a   h1         0.0000      2.4501      0.0000
+ 1.0   1     c3a   c3a   c4    c4         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
+ 1.0   1     c3a   c3a   c4    h1         0.2251      0.6548      0.1237          4.6266      0.1632      0.0461 
+ 1.0   1     c3a   c4    c4    h1         0.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
+ 1.0   1     c4    c4    c4    c4         0.3886     -0.3139      0.1389
+ 1.0   1     c4    c4    c4    h1        -0.2454      0.0000     -0.1136          0.3113      0.4516     -0.1988 
+ 1.0   1     h1    c4    c4    h1        -0.8085      0.5569     -0.2466
+ 1.0   3     c3a   c3a   c3a   o2         0.0000     10.0155      0.0000          0.0000      1.7404      0.0000 
+ 1.0   3     h1    c3a   c3a   o2         0.0000      1.8729      0.0000          0.0000      2.5706      0.0000 
+ 1.0   3     c3a   c3a   o2    h1        -5.1360     -1.0122      0.0000          4.6852      0.0230     -0.5980 
+ 1.0   3     c4    c4    c4    o2         0.5623     -0.3041     -0.4015          0.9672     -0.7566     -1.2331 
+ 1.0   3     h1    c4    c4    o2         2.3668      2.4920     -1.0122         -0.1892      0.4918      0.7273 
+ 1.0   3     o2    c4    c4    o2         0.5511      0.9737     -0.6673
+ 1.0   3     c4    c4    o2    c4        -2.7466      1.4877     -0.8955          0.5676      0.9450      0.0703 
+ 1.0   3     c4    c4    o2    h1        -3.5903      2.5225      0.4888          0.8726     -0.3577      0.3888 
+ 1.0   3     h1    c4    o2    c4        -1.8234      1.6393      0.5144         -0.7777      0.4340     -0.6653 
+ 1.0   3     h1    c4    o2    h1        -3.4060      1.6396      0.0737          0.0000     -0.2810     -0.5944 
+ 1.0   4     c4    c4    c4    n2=       -2.0980      1.8610     -1.6890         -0.1220      1.8930     -0.5670 
+ 1.0   4     h1    c4    c4    n2=       -2.0980      1.8610     -1.6890         -0.1220      1.8930     -0.5670 
+ 1.0   4     c4    c4    n2=   h1        -2.5230      2.8480      2.0590         -3.6920      4.0610     -1.5440 
+ 1.0   4     h1    c4    n2=   h1        -1.8950      1.2210     -0.7460          0.1100      0.0650      0.1090 
+ 1.0   6     c3a   c3a   c3a   n3o        0.0000      7.7594      0.0000          0.0000      0.0000      0.0000 
+ 1.0   6     h1    c3a   c3a   n3o        0.0000     -8.0369      0.0000          0.0000      0.0000      0.0000 
+ 1.0   6     c3a   c3a   n3o   o1=        0.0000      0.0000      0.0000          0.0000     -3.4207      0.0000 
+ 1.0   6     h1    c4    n3o   o1=        0.0000     -0.3086      0.0000          0.0000      1.0352      0.0000 
+ 1.0   6     o1=   n3o   o2    c4        -3.0000      0.0000      0.0000          0.0000      0.0000      0.0000 
+ 1.0   7     o1=   c3'   n3m   c3'       -1.5747      2.3997     -0.2851         -0.3038     -0.0548     -0.3188 
+ 1.0   7     c4    c4    o2    c3'       -0.4620      1.4492     -0.6765         -0.0890     -0.9159      0.7229 
+ 1.0   7     h1    c4    o2    c3'       -0.4990      2.8061     -0.0401         -0.3142     -0.8699      0.0971 
+ 1.0   7     c4    c3'   o2    c4         0.9701     -2.5169      1.7195          0.8831     -0.8203      0.2405 
+ 1.0   7     o1=   c3'   o2    c4         5.9732      2.7261      1.9052          2.3573      1.0059     -0.0327 
+ 1.0   7     o1=   c3'   c4    h1        -2.0667      0.7308     -0.2083         14.4728      0.3339      0.0800 
+ 1.0   7     o2    c3'   c4    h1        -0.0241      1.4427      0.1212         13.2959      0.8005     -0.0071 
+ 1.0   10    c3a   c3a   c3a   si4        0.0000     -5.5448      0.0000          0.0000      4.3281      0.0000 
+ 1.0   10    h1    c3a   c3a   si4        0.0000      4.5914      0.0000          0.0000      1.1079      0.0000 
+ 1.0   10    c3a   c3a   si4   h1         0.0000      0.0000     -0.2779          0.0000      0.0000     -0.1932 
+ 1.0   10    h1    c4    si4   c4         0.0000      0.0000      0.3382          0.0000      0.0000      0.4272 
+
+
+#wilson_out_of_plane     compass
+
+> E = K * (Chi - Chi0)^2
+
+!Ver  Ref     I     J     K     L           K      Chi0
+!---- ---    ----  ----  ----  ----      -------   ----
+ 1.0   1     c3a   c3a   c3a   c3a        7.1794    0.0
+ 1.0   1     c3a   c3a   c3a   c4         7.8153    0.0
+ 1.0   1     c3a   c3a   c3a   h1         4.8912    0.0
+ 1.0   3     c3a   c3a   c3a   o2        13.0421    0.0
+ 1.0   4     c3a   c3a   c3a   n2=        8.0000    0.0
+ 1.0   4     c3a   c3a   c3a   p4=        6.7090    0.0
+ 1.0   6     c3a   c3a   c3a   n3o        0.9194    0.0
+ 1.0   6     c3a   n3o   o1=   o1=       36.2612    0.0
+ 1.0   6     c4    n3o   o1=   o1=       44.3062    0.0
+ 1.0   6     h1    n3o   o1=   o1=       38.5581    0.0
+ 1.0   6     o1=   n3o   o1=   o2        45.0000    0.0
+ 1.0   7     c3'   c3'   n3m   c3a        0.0000    0.0
+ 1.0   7     c3'   c3a   c3a   c3a       17.0526    0.0
+ 1.0   7     c3'   n3m   c3'   c3a        0.0000    0.0
+ 1.0   7     c3a   c3a   n3m   c3a       17.0526    0.0
+!1.0   7     c3a   c3a   c3a   n3m       17.0526    0.0
+ 1.0   7     c3a   c3'   n3m   o1=       30.0000    0.0
+!1.0   7     c3a   c3a   c3'   c3a       17.0526    0.0
+!1.0   7     c3a   c3'   o1=   n3m       30.0000    0.0
+ 1.0   7     c3a   o1=   c3'   n3m       30.0000    0.0
+ 1.0   7     c4    c3'   o2    o1=       46.9264    0.0
+ 1.0   10    c3a   c3a   si4   c3a        5.3654    0.0
+
+
+#angle-angle     compass
+
+> E = K * (Theta - Theta0) * (Theta' - Theta0')
+
+!                   J'    I'    K'
+!Ver  Ref     I     J     K                 K
+!---- ---    ----  ----  ----  ----      -------
+ 1.0   1     c3a   c3a   c3a   c3a        0.0000
+ 1.0   1     c3a   c3a   c3a   h1         0.0000
+ 1.0   1     c3a   c3a   h1    c3a        0.0000
+ 1.0   1     c4    c4    c3a   h1         2.0403
+ 1.0   1     h1    c4    c3a   h1         3.0118
+ 1.0   1     c3a   c4    c4    h1        -1.8202
+ 1.0   1     c4    c4    c4    c4        -0.1729
+ 1.0   1     c4    c4    c4    h1        -1.3199
+ 1.0   1     h1    c4    c4    h1        -0.4825
+ 1.0   1     c3a   c4    h1    c4         1.0827
+ 1.0   1     c3a   c4    h1    h1         2.3794
+ 1.0   1     c4    c4    h1    c4         0.1184
+ 1.0   1     c4    c4    h1    h1         0.2738
+ 1.0   1     h1    c4    h1    h1        -0.3157
+ 1.0   3     c3a   c3a   c3a   o2         0.0000
+ 1.0   3     c3a   c3a   o2    c3a        0.0000
+ 1.0   3     c4    c4    c4    o2        -0.8330
+ 1.0   3     h1    c4    c4    o2         2.5926
+ 1.0   3     c4    c4    h1    o2         3.9177
+ 1.0   3     h1    c4    h1    o2         2.4259
+ 1.0   3     c4    c4    o2    c4        -3.5744
+ 1.0   3     c4    c4    o2    h1         0.1689
+ 1.0   3     h1    c4    o2    h1         2.1283
+ 1.0   4     h1    c4    c4    n2=        1.0910
+ 1.0   4     c4    c4    h1    n2=        2.7530
+ 1.0   4     h1    c4    h1    n2=        1.7680
+ 1.0   4     c4    c4    n2=   h1        -1.3060
+ 1.0   4     h1    c4    n2=   h1        -2.9470
+ 1.0   7     h1    c4    c3'   o2         4.7955
+ 1.0   7     c3'   c4    h1    h1        -1.7653
+ 1.0   11    h1    c4    c3'   h1         0.0
+ 1.0   10    h1    c4    h1    si4        0.0000
+ 1.0   10    h1    c4    si4   h1         2.2050
+ 1.0   10    c4    si4   c4    h1         3.3827
+ 1.0   10    c4    si4   c4    si4        1.3465
+ 1.0   10    h1    si4   c4    h1         4.6809
+ 1.0   10    si4   si4   c4    si4       -5.6849
+ 1.0   10    c4    si4   h1    c4         2.7963
+ 1.0   10    c4    si4   h1    h1         4.4559
+ 1.0   10    c4    si4   h1    si4        3.4758
+ 1.0   10    h1    si4   h1    h1         2.0665
+ 1.0   10    si4   si4   h1    si4        3.4924
+ 1.0   10    c4    si4   si4   c4         2.0805
+ 1.0   10    c4    si4   si4   h1        -2.9623
+ 1.0   10    c4    si4   si4   si4        4.5272
+ 1.0   10    h1    si4   si4   h1         1.6082
+ 1.0   10    si4   si4   si4   h1         4.1996
+
+
+#angle-angle-torsion_1     compass
+
+>  E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
+
+!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
+!---- ---    ----  ----  ----  ----    --------------
+ 1.0   1     c3a   c3a   c3a   c3a        0.0000
+ 1.0   1     c3a   c3a   c3a   c4       -14.4097
+ 1.0   1     c3a   c3a   c3a   h1        -4.8141
+ 1.0   1     c4    c3a   c3a   h1         4.4444
+ 1.0   1     h1    c3a   c3a   h1         0.3598
+ 1.0   1     c3a   c3a   c4    h1        -5.8888
+ 1.0   1     c4    c4    c4    c4       -22.0450
+ 1.0   1     c4    c4    c4    h1       -16.1640
+ 1.0   1     h1    c4    c4    h1       -12.5640
+ 1.0   3     c3a   c3a   c3a   o2       -21.0247
+ 1.0   3     h1    c3a   c3a   o2         4.2296
+ 1.0   3     c3a   c3a   o2    h1        -4.6072
+ 1.0   3     c4    c4    c4    o2       -29.0420
+ 1.0   3     h1    c4    c4    o2       -20.2006
+ 1.0   3     o2    c4    c4    o2       -14.0484
+ 1.0   3     c4    c4    o2    c4       -19.0059
+ 1.0   3     c4    c4    o2    h1       -12.1038
+ 1.0   3     h1    c4    o2    c4       -16.4438
+ 1.0   3     h1    c4    o2    h1       -10.5093
+ 1.0   4     c4    c4    c4    n2=        0.0000
+ 1.0   4     h1    c4    c4    n2=      -27.5060
+ 1.0   4     c4    c4    n2=   h1        -8.8980
+ 1.0   4     h1    c4    n2=   h1        -9.6280
+ 1.0   4     h1    c4    p4=   c4       -25.5460
+ 1.0   4     h1    c4    p4=   h1       -16.0180
+ 1.0   4     h1    c4    p4=   n2=      -19.9340
+ 1.0   4     h1    n2=   p4=   c4       -11.1020
+ 1.0   4     h1    n2=   p4=   h1        -3.7880
+ 1.0   6     c3a   c3a   c3a   n3o      -34.9681
+ 1.0   6     h1    c3a   c3a   n3o        2.1508
+ 1.0   6     c3a   c3a   n3o   o1=      -18.0436
+ 1.0   6     h1    c4    n3o   o1=      -16.2615
+ 1.0   7     o1=   c3'   n3m   c3'       -3.3556
+ 1.0   7     c4    c4    o2    c3'      -15.7082
+ 1.0   7     h1    c4    o2    c3'      -13.1500
+ 1.0   7     c4    c3'   o2    c4       -12.2070
+ 1.0   7     o1=   c3'   o2    c4       -32.9368
+ 1.0   7     o1=   c3'   c4    h1       -23.1923
+ 1.0   7     o2    c3'   c4    h1       -13.9734
+ 1.0   10    c4    si4   c4    h1       -17.5802
+ 1.0   10    h1    si4   c4    h1       -12.9341
+ 1.0   10    h1    c4    si4   si4      -13.3679
+ 1.0   10    c4    si4   si4   h1       -16.9141
+ 1.0   10    h1    si4   si4   h1       -10.8232
+ 1.0   10    h1    si4   si4   si4      -12.2900
+
+
+#nonbond(9-6)     compass
+
+> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
+> where    r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
+>
+>        eps(ij) = 2 sqrt(eps(i) * eps(j)) * 
+>                   r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
+
+@combination sixth-power
+@type r-eps
+
+!Ver  Ref     I          r          eps 
+!---- ---    ----    ---------   ---------
+ 1.0   1     c3a        3.9150      0.0680
+ 1.0   1     c4         3.8540      0.0620
+ 1.0   1     c43        3.8540      0.0400
+ 1.0   1     c44        3.8540      0.0200
+ 1.0   1     h1         2.8780      0.0230
+ 1.0   2     o2z        3.3000      0.0800
+ 1.0   2     si4        4.4050      0.1980
+ 1.0   2     si4c       4.2900      0.1310
+ 1.0   3     c4o        3.8150      0.0680
+ 1.0   3     h1o        1.0870      0.0080
+ 1.0   3     o2         3.3000      0.0800
+ 1.0   3     o2e        3.3000      0.1200
+ 1.0   3     o2h        3.5800      0.0960
+ 1.0   4     n2=        3.8300      0.0960
+ 1.0   4     p4=        4.2950      0.0650
+ 1.0   5     he         2.9000      0.0050
+ 1.0   5     ne         3.2000      0.0550
+ 1.0   5     ar         3.8800      0.2000
+ 1.0   5     kr         4.3000      0.2800
+ 1.0   5     xe         4.2600      0.3900
+ 1.0   5     h1h        1.4210      0.0216
+ 1.0   5     n1n        3.8008      0.0598
+ 1.0   5     c1o        4.0120      0.0530
+ 1.0   5     o1o        3.4758      0.0780
+ 1.0   5     o1c        3.6020      0.0850
+ 1.0   5     n1o        3.4600      0.1280
+ 1.0   5     o1n        3.3000      0.1560
+ 1.0   5     c2=        3.9150      0.0680
+ 1.0   5     s2=        4.0470      0.1250
+ 1.0   5     n2o        3.5290      0.3330
+ 1.0   5     o1=        3.4300      0.1920
+ 1.0   5     o1=*       3.3600      0.0670
+ 1.0   5     s1=        4.0070      0.3130
+ 1.0   6     n3o        3.7600      0.0480
+ 1.0   6     o12        3.4000      0.0480
+ 1.0   6     o2n        3.6500      0.2000
+ 1.0   7     c3'        3.9000      0.0640
+ 1.0   7     n3m        3.7200      0.1500
+ 1.0   7     o2s        3.3000      0.0960
+ 1.1   8     c4o        3.8700      0.0748
+ 1.1   8     c41o       3.8700      0.1080
+ 1.1   8     c43o       3.6700      0.0498
+ 1.0   9     c4z        3.6500      0.0800
+ 1.0   9     n1z        3.5200      0.0850
+ 1.0   9     n2t        3.3000      0.0500
+ 1.0   9     n2z        3.4000      0.1200
+
+
+#bond_increments     compass
+
+!Ver  Ref     I     J       DeltaIJ     DeltaJI
+!---- ---    ----  ----     -------     -------
+ 1.0   1     c3a   c3a       0.0000      0.0000
+ 1.0   1     c3a   c4        0.0000      0.0000
+ 1.0   1     c3a   h1       -0.1268      0.1268
+ 1.0   1     c4    c4        0.0000      0.0000
+ 1.0   1     c4    h1       -0.0530      0.0530
+ 1.0   2     o2z   si4      -0.2225      0.2225
+ 1.0   3     c3a   o2e       0.0420     -0.0420
+ 1.0   3     c3a   o2h       0.0420     -0.0420
+ 1.0   3     c4    o2e       0.1600     -0.1600
+ 1.0   3     c4    o2h       0.1600     -0.1600
+ 1.0   3     h1    o2        0.4200     -0.4200
+ 1.0   3     h1    o2h       0.4200     -0.4200
+ 1.0   4     c3a   n2=       0.1990     -0.1990
+ 1.0   4     c3a   p4=      -0.0600      0.0600
+ 1.0   4     c4    n2=       0.3450     -0.3450
+ 1.0   4     c4    p4=      -0.0500      0.0500
+ 1.0   4     cl1p  p4=      -0.1200      0.1200
+ 1.0   4     f1p   p4=      -0.1800      0.1800
+ 1.0   4     h1    n2=       0.3280     -0.3280
+ 1.0   4     h1    p4=      -0.0500      0.0500
+ 1.0   4     n2=   n2=       0.0000      0.0000
+ 1.0   4     n2=   n3        0.0250     -0.0250
+ 1.0   4     n2=   o2       -0.0430      0.0430
+ 1.0   4     n2=   p4=      -0.3500      0.3500
+ 1.0   4     n3    p4=      -0.1200      0.1200
+ 1.0   4     o2    p4=      -0.1400      0.1400
+ 1.0   5     c1o   o1c      -0.0203      0.0203
+ 1.0   5     c2=   o1=       0.4000     -0.4000
+ 1.0   5     c2=   s1=       0.0258     -0.0258
+ 1.0   5     n2o   o1=       0.0730     -0.0730
+ 1.0   5     h1h   h1h       0.0000      0.0000
+ 1.0   5     n1n   n1n       0.0000      0.0000
+ 1.0   5     n1o   o1n       0.0288     -0.0288
+ 1.0   5     o1=   s2=      -0.2351      0.2351
+ 1.0   5     o1o   o1o       0.0000      0.0000
+ 1.0   6     c3a   n3o       0.2390     -0.2390
+ 1.0   6     c4    n3o       0.2100     -0.2100
+ 1.0   6     c4    o2n       0.3170     -0.3170
+ 1.0   6     h1    n3o       0.1880     -0.1880
+ 1.0   6     n3o   o1=       0.4280     -0.4280
+ 1.0   6     n3o   o2n       0.0010     -0.0010
+ 1.0   7     c3'   o2e       0.1120     -0.1120
+ 1.0   7     c3'   c4        0.0000      0.0000
+ 1.0   7     c3'   o1=       0.4500     -0.4500
+ 1.0   7     c3'   c3a       0.0350     -0.0350
+ 1.0   7     c3'   n3m       0.0000      0.0000
+ 1.0   7     c3a   n3m       0.0950     -0.0950
+ 1.1   8     h1    o2h       0.4100     -0.4100
+ 1.0   9     n2z   c4       -0.3110      0.3110
+ 1.0   9     n2z   h1       -0.3350      0.3350
+ 1.0   9     n2t   n1t       0.3860     -0.3860
+ 1.0   9     n2t   n2z       0.2470     -0.2470
+ 1.0   10    c3a   si4      -0.1170      0.1170
+ 1.0   10    c4    si4      -0.1350      0.1350
+ 1.0   10    h1    si4      -0.1260      0.1260
+
+#templates compass
+
+type: ?
+  ! anything	
+  template: (>*)
+end_type
+
+type: ar
+  ! Argon atom
+  template: (>Ar)
+end_type
+
+type:c1o
+  ! Carbon in CO
+  template: [>C[~O]]
+end_type
+
+type:c2=
+  ! Carbon in =C= (e.g. CO2, CS2)
+  template: [>C[~*][~*]]
+end_type
+
+type:c3'
+    ! Carbonyl carbon [one polar substituent such as O,N]
+    ! e.g. amide, acid and ester
+    template: (>C (~O) (~*) (~*))
+    atom_test:1
+        hybridization:sp2
+    end_test
+    atom_test:3
+        allowed_elements: C, H
+    end_test
+    atom_test:4
+        allowed_elements: O, N
+    end_test
+end_type
+
+type:c3a
+  ! SP2 aromatic carbon
+  template:(>C(~*)(~*)(~*))
+  atom_test:1
+    hybridization: SP2
+    aromaticity:AROMATIC
+  end_test
+end_type
+
+type:c3a
+  ! Transferred from pcff - may not be required.
+  ! This is used for aromatic carbons that fail the aromaticity test because
+  ! the current ring checker is too lame to figure on a ring with more than
+  ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
+  ! with the above 'c3a' definition. This can be removed when the ring checker
+  ! is made more robust.
+  template: [>C(-*)(:*)(:*)]
+  atom_test:1
+    hybridization:SP2
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type:c4
+  ! generic SP3 carbon
+  template: (>C(-*)(-*)(-*)(-*))
+  atom_test:1
+        hybridization:SP3
+  end_test
+end_type
+
+type:c41o
+  ! Carbon, sp3, in methanol (and dimethyl ether?)
+  template: [>C(-O(-*))(-H)(-H)(-H)]
+  atom_test:1
+        hybridization:SP3
+  end_test
+  atom_test:3
+    allowed_elements:C,H
+end_type
+
+type: c43
+  ! sp3 carbon with 1 h and 3 heavy atoms
+  template: (>C(-H)(-*)(-*)(-*))
+  atom_test:1
+        hybridization:SP3
+  atom_test:3
+    disallowed_elements:H
+  atom_test:4
+    disallowed_elements:H
+  atom_test:5
+    disallowed_elements:H
+  end_test
+end_type
+
+type:c43o
+  ! Carbon, sp3, in secondary alcohols
+  template: [>C(-O(-H))(-H)(-C)(-C)]
+  atom_test:1
+        hybridization:SP3
+  end_test
+end_type
+
+type: c44
+  ! sp3 carbon with four heavy atoms attached
+  template: (>C(-*)(-*)(-*)(-*))
+  atom_test:1
+        hybridization:SP3
+  atom_test:2
+    disallowed_elements:H
+  atom_test:3
+    disallowed_elements:H
+  atom_test:4
+    disallowed_elements:H
+  atom_test:5
+    disallowed_elements:H
+  end_test
+end_type
+
+type: c4o
+  ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols)
+  template: (>C(-O)(-*)(-*)(-*))
+  atom_test:1
+        hybridization:SP3
+  end_test
+end_type
+
+type: c4z
+  ! Carbon, sp3, bonded to -N3 (azides)
+  template: (>C(-N(~N(~N)))(-*)(-*)(-*))
+  atom_test:1
+        hybridization:SP3
+  end_test
+end_type
+
+type:h1
+  ! nonpolar hydrogen 
+  template: (>H (-*) )
+  atom_test:2
+    allowed_elements:C,Si
+  end_test
+end_type
+
+type:h1h
+  ! Hydrogen in H2
+  template: [>H[-H]]
+end_type
+
+type:h1o
+  ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff)
+  template: (>H(-*))
+  atom_test:2
+    allowed_elements:O,N,F
+  end_test
+end_type
+
+type: he
+  ! Helium atom
+  template: (>He)
+end_type
+
+type: kr
+  ! Krypton atom
+  template: (>Kr)
+end_type
+
+type:n1n
+  ! Nitrogen in N2
+  template: [>N[~N]]
+end_type
+
+type:n1o
+  ! Nitrogen in NO
+  template: [>N[~O]]
+end_type
+
+type:n1z
+  ! Nitrogen, terminal atom in -N3
+  template: [>N[~N[~N(~*)]]]
+end_type
+
+type:n2=
+  ! Nitrogen (in phosphazenes, or generic???)
+  template: [>N(~*)(~*)]
+end_type
+
+type:n2o
+  ! Nitrogen in NO2
+  template: [>N[~O][~O]]
+end_type
+
+type:n2t
+  ! Nitrogen, central atom in -N3
+  template: [>N[~N][~N(~*)]]
+end_type
+
+type:n2z
+  ! Nitrogen, first atom in -N3
+  template: (>N[~N[~N]](~*))
+end_type
+
+type: n3m
+  ! sp3 nitrogen in amides without hydrogen
+  template: (>N(-C[=O])(-C)(-C))
+  atom_test:1
+        hybridization:SP3
+  end_test
+end_type
+
+type: n3o
+  ! Nitrogen in nitro group
+  template: (>N[~O][~O](~O(~C)))
+end_type
+
+type: ne
+  ! Neon atom
+  template: (>Ne)
+end_type
+
+type:o1=
+  ! Oxygen in NO2 and SO2 [and carbonyl]
+  template: (>O(~*))
+  atom_test:2
+    allowed_elements:N,S,C
+  end_test
+end_type
+
+type:o1=*
+  ! Oxygen in CO2
+  template: [>O[~C[~O]]]
+end_type
+
+type:o12
+  ! Oxygen in nitro group -NO2
+  template: [>O[~N[~O](~*)]]
+end_type
+
+type:o1c
+  ! Oxygen in CO
+  template: [>O[~C]]
+end_type
+
+type:o1n
+  ! Oxygen in NO
+  template: [>O[~N]]
+end_type
+
+type:o1o
+  ! Oxygen in O2
+  template: [>O[~O]]
+end_type
+
+type:o2
+  ! Generic oxygen with two bonds attached
+  template: [>O(~*)(~*)]
+end_type
+
+type:o2e
+  ! Ether oxygen
+  template: [>O(-C)(-C)]
+   atom_test: 1
+       aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:o2h
+  ! Hydroxyl oxygen
+  template: (>O[-H](~*))
+end_type
+
+type:o2n
+  ! Oxygen in nitrates
+  template: (>O[~N[~O][~O]](~C))
+end_type
+
+type:o2s
+  ! Ester oxygen
+  template: (>O[~C[~O](~*)](~C))
+end_type
+
+type: o2z
+   ! Oxygen in siloxanes and zeolites
+   template: (>O(-Si)(-*) )
+   atom_test: 3
+       allowed_elements: Si, H 
+   end_test
+end_type
+
+type: p4=
+   ! Phosphorous [in phosphazenes]
+   template: (>P(~*)(~*)(~*)(~*))
+end_type
+
+type:s1=
+  ! Sulfur in CS2
+  template: [>S[~C[~S]]]
+end_type
+
+type:s2=
+  ! Sulfur in SO2
+  template: [>S[~O][~O]]
+end_type
+
+type: si4
+   ! Generic silicon with four bonds attached
+   template: (>Si(-*)(-*)(-*)(-*))
+end_type
+
+type: si4c
+   ! A subset of si4, non-hydrogen atom attached [siloxanes??]
+   template: (>Si(-O)(-*)(-*)(-*))
+   atom_test: 3
+       allowed_elements: O, C
+   end_test
+   atom_test: 4
+       allowed_elements: O, C
+   end_test
+   atom_test: 5
+       allowed_elements: O, C
+   end_test
+end_type
+
+type: xe
+  ! Xenon atom
+  template: (>Xe)
+end_type
+
+precedence:
+(?
+  (ar)
+  (c1o)
+  (c2=)
+  (c3a) (c3')
+  (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
+  (h1) (h1h) (h1o)
+  (he)
+  (kr)
+  (n1n) (n1o) (n1z)
+  (n2= (n2o) (n2t) (n2z) )
+  (n3m) (n3o)
+  (ne)
+  (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
+  (o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
+  (p4=)
+  (s1=)
+  (s2=)
+  (si4 (si4c) )
+  (xe)
+)
+end_precedence
+
+
+
+#reference 1
+@Author tester
+@Date 01-Jun-09
+Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
+
+This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
+we neither support this version, nor make any warranty as to the correctness of the parameters.
+We have checked the numbers against the literature, but of course there may still be errors,
+including errors of interpretation. Also, the current version of COMPASS may well be different 
+that that originally published.
+
+If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
+
+#reference 2
+@Author tester
+@Date 27-Jun-09
+Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
+
+#reference 3
+@Author tester
+@Date 27-Jun-09
+Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
+
+#reference 4
+@Author tester
+@Date 30-Jun-09
+Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
+
+#reference 5
+@Author tester
+@Date 28-Jun-09
+Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
+
+#reference 6
+@Author tester
+@Date 29-Jun-09
+Parameters for nitrate esters from JPC B104, 2477-89 (2000)
+
+#reference 7
+@Author tester
+@Date 30-Jun-09
+Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
+
+#reference 8
+@Author tester
+@Date 30-Jun-09
+Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
+
+#reference 9
+@Author tester
+@Date 30-Jun-09
+Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
+
+#reference 10
+@Author tester
+@Date 02-Jul-09
+Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
diff --git a/tools/msi2lmp/biosym_frc_files/cvff.frc b/tools/msi2lmp/biosym_frc_files/cvff.frc
new file mode 100644
index 0000000000..e3791aa86d
--- /dev/null
+++ b/tools/msi2lmp/biosym_frc_files/cvff.frc
@@ -0,0 +1,4716 @@
+!BIOSYM forcefield          1
+
+#version cvff.frc	1.2	13-Dec-90
+#version cvff.frc	1.3	28-Feb-91
+#version cvff.frc	1.4	12-Mar-91
+#version cvff.frc	1.5	19-Mar-91
+#version cvff.frc	1.6	17-Jul-91
+#version cvff.frc	1.7	15-Oct-91
+#version cvff.frc	1.8	07-Nov-91
+#version cvff.frc	1.9	09-Mar-92
+#version cvff.frc	2.0	22-Jul-92
+#version cvff.frc       2.1     02-Sep-92
+#version cvff.frc       2.2     11-Sep-94
+#version cvff.frc       2.3     29-Jul-93
+#version cvff.frc       2.4     01-Mar-02
+
+! Currently Insight does not handle version numbers on lines correctly.
+! It uses the first occurence of a line, so when making changes you
+! can either comment the original out temporarily or put the correct
+! line first.
+
+
+
+#define cvff_nocross_nomorse
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 2.0  18    atom_types				cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition			cvff
+ 2.0  18    quadratic_bond			cvff   cvff_auto
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    nonbond(12-6)			cvff
+
+
+#define cvff
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 2.0  18    atom_types				cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition			cvff
+ 2.0  18    morse_bond				cvff   cvff_auto
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    bond-bond				cvff
+ 1.0   1    bond-angle				cvff
+ 1.0   1    angle-angle-torsion_1		cvff
+ 1.0   1    out_of_plane-out_of_plane		cvff
+ 1.0   1    angle-angle				cvff
+ 1.0   1    nonbond(12-6)			cvff
+
+
+
+#define cvff_nocross
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 2.0  18    atom_types				cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition			cvff
+ 2.0  18    morse_bond				cvff   cvff_auto
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    nonbond(12-6)			cvff
+
+
+
+#define cvff_nomorse
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 2.0  18    atom_types				cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition			cvff
+ 2.0  18    quadratic_bond			cvff   cvff_auto
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    bond-bond				cvff
+ 1.0   1    bond-angle				cvff
+ 1.0   1    angle-angle-torsion_1		cvff
+ 1.0   1    out_of_plane-out_of_plane		cvff
+ 1.0   1    angle-angle				cvff
+ 1.0   1    nonbond(12-6)			cvff
+
+
+
+
+#atom_types	cvff
+
+> Atom type definitions for any variant of cvff
+> Masses from CRC 1973/74 pages B-250.
+
+!Ver  Ref  Type    Mass      Element  Connections   Comment
+!---- ---  ----  ----------  -------  -----------------------------------------
+ 1.0   1    h      1.007970    H           1        Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.  
+ 1.0   1    d      2.014000    D           1        General Deuterium Atom                                           
+ 1.0   1    hn     1.007970    H           1        Hydrogen bonded to N                                        
+ 1.0   1    ho     1.007970    H           1        Hydrogen bonded to O                                        
+ 1.0   1    hp     1.007970    H           1        Hydrogen bonded to P                                        
+ 1.0   1    hs     1.007970    H           1        Hydrogen bonded to S                                        
+ 1.0   1    h*     1.007970    H           1        Hydrogen in water molecule                                  
+ 2.3  25    hspc   1.007970    H           1        Hydrogen in SPC water molecule                                  
+ 2.3  25    htip   1.007970    H           1        Hydrogen in TIP water molecule                                  
+ 1.0   1    h$     1.007970    H           1        Hydrogen atom for automatic parameter assignment            
+ 1.0   1    lp     0.001097    L           1        Lone Pair (massless)                                                  
+ 1.1   2    lp     1.000000    L           1        Lone Pair                                                   
+ 2.0  18    h+     1.007970    H           1        Charged hydrogen in cations
+ 2.0  18    hc     1.007970    H           1        Hydrogen bonded to carbon
+ 2.0  18    hi     1.007970    H           1        Hydrogen in charged imidazole ring
+ 2.0  18    hw     1.007970    H           1        Hydrogen in water molecule
+ 2.0  18    dw     2.014000    D           1        Deuterium in heavy water
+ 1.0   1    c     12.011150    C           4        Sp3 aliphatic carbon                                  
+ 1.0   1    cg    12.011150    C           4        Sp3 alpha carbon in glycine                                 
+ 1.0   1    c'    12.011150    C           3        Sp2 carbon in carbonyl (C=O) group                          
+ 2.0  21    c*    12.011150    C           3        Carbon in carbonyl  group,   non_amides
+ 2.0  18    c"    12.011150    C           3        Carbon in carbonyl  group,   non_amides
+ 1.0   1    cp    12.011150    C           3        Sp2 aromatic carbon (partial double bonds)                  
+ 1.0   1    cr    12.011150    C           3        Carbon in guanidinium group (HN=C(NH2)2)                    
+ 2.0  18    c+    12.011150    C           3        C in guanidinium group
+ 1.0   1    c-    12.011150    C           3        Carbon in charged carboxylate (COO-) group                  
+ 1.0   1    ca    12.011150    C           4        General amino acid alpha carbon (sp3)                       
+ 1.0   1    c3    12.011150    C           4        Sp3 carbon in methyl (CH3) group                            
+ 1.0   1    cn    12.011150    C           4        Sp3 Carbon bonded to N                                      
+ 1.0   1    c2    12.011150    C           4        Sp3 carbon bonded to 2 H's, 2 heavy atoms                   
+ 1.0   1    c1    12.011150    C           4        Sp3 carbon bonded to 1 H, 3 Heavy atoms                     
+ 1.0   1    c5    12.011150    C           3        Sp2 aromatic carbon in five membered ring                   
+ 1.3   6    cs    12.011150    C           3        Sp2 carbon involved in thiophene                            
+ 1.0   1    c=    12.011150    C           3        Non-aromatic end doubly bonded carbon          
+ 2.0  19    c=1   12.011150    C           3        Non-aromatic, next to end doubly bonded carbon
+ 2.0  19    c=2   12.011150    C           3        Non-aromatic doubly bonded carbon
+ 1.0   1    ct    12.011150    C           2        Sp carbon involved in triple bond                           
+ 1.0   1    ci    12.011150    C           3        Aromatic carbon in a charged imidazole ring (HIS+)          
+ 1.0   1    c$    12.011150    C           4        Carbon atom for automatic parameter assignment              
+ 2.0  18    co    12.011150    C           4        Sp3 carbon in acetals
+ 2.0  18    c3m   12.011150    C           4        Sp3 carbon in 3-membered ring
+ 2.0  18    c4m   12.011150    C           4        Sp3 carbon in 4-membered ring
+ 2.0  18    coh   12.011150    C           4        Sp3 carbon in acetals with hydrogen
+ 2.0  18    c3h   12.011150    C           4        Sp3 carbon in 3-membered ring with hydrogens
+ 2.0  18    c4h   12.011150    C           4        Sp3 carbon in 4-membered ring with hydrogens
+ 2.0  18    ci    12.011150    C           3        Sp2 aromatic carbon in charged imidazole ring (His+)
+ 1.0   1    n     14.006700    N           3        Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)          
+ 2.3  23    no    14.006700    N           3        Sp2 nitrogen in nitro group
+ 1.0   1    n2    14.006700    N           3        Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))    
+ 1.0   1    np    14.006700    N           2        Sp2 aromatic nitrogen (partial double bonds)                
+ 1.0   1    n3    14.006700    N           3        Sp3 nitrogen with three substituents                        
+ 1.0   1    n4    14.006700    N           4        Sp3 nitrogen with four substituents                         
+ 1.0   1    n=    14.006700    N           2        Non-aromatic end double bonded nitrogen       
+ 2.0  19    n=1   14.006700    N           2        Non-aromatic, next to end doubly bonded carbon
+ 2.0  19    n=2   14.006700    N           2        Non-aromatic doubly bonded nitrogen
+ 1.0   1    nt    14.006700    N           1        Sp nitrogen involved in triple bond                         
+ 1.3   4    nz    14.006700    N           1        Sp nitrogen in N2
+ 1.0   1    n1    14.006700    N           3        Sp2 nitrogen in charged arginine                            
+ 1.0   1    ni    14.006700    N           3        Sp2 nitrogen in a charged imidazole ring (HIS+)             
+ 1.0   1    n$    14.006700    N           3        Nitrogen atom for automatic parameter assignment            
+ 2.0  18    na    14.006700    N           3        Sp3 nitrogen in amines
+ 2.0  18    n3m   14.006700    N           3        Sp3 nitrogen in 3- membered ring
+ 2.0  18    n4m   14.006700    N           3        Sp3 nitrogen in 4- membered ring 
+ 2.0  18    n3n   14.00670     N           3        Sp2 nitrogen in 3- membered ring
+ 2.0  18    n4n   14.00670     N           3        Sp2 nitrogen in 4- membered ring
+ 2.0  18    nb    14.006700    N           3        Sp2 nitrogen in aromatic amines
+ 2.0  18    nn    14.006700    N           3        Sp2 nitrogen in aromatic amines
+ 2.0  18    npc   14.006700    N           3        Sp2 nitrogen in 5- or 6- membered ring  bonded to a heavy atom
+ 2.0  18    nh    14.006700    N           3        Sp2 nitrogen in 5-or 6-  membered ring  with  hydrogen attached
+ 2.0  18    nho   14.006700    N           3        Sp2 nitrogen in 6-  membered ring next to a carbonyl group and with a hydrogen
+ 2.0  18    nh+   14.006700    N           3        Protonated  nitrogen in 6- membered ring  with  hydrogen attached
+ 2.0  18    n+    14.006700    N           4        Sp3 nitrogen in protonated amines
+ 2.0  18    nr    14.006700    N           3        Sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
+ 1.0   1    o'    15.999400    O           1        Oxygen in carbonyl (C=O) group                              
+ 1.0   1    o     15.999400    O           2        Sp3 oxygen in ether or ester groups                         
+ 1.8  14    oz    15.999400    O           1        Oxygen in Zeolite
+ 1.0   1    o-    15.999400    O           1        Oxygen in charged carboxylate (COO-) group                  
+ 1.0   1    oh    15.999400    O           2        Oxygen in hydroxyl (OH) group                               
+ 1.0   1    o*    15.999400    O           2        Oxygen in water molecule                                    
+ 2.3  25    ospc  15.999400    O           2        Oxygen in SPC water molecule                                    
+ 2.3  25    otip  15.999400    O           2        Oxygen in TIP3P water molecule                                    
+ 1.3   8    op    15.999400    O           2        Oxygen in aromatic rings. e.g. furan
+ 1.0   1    of    15.999400    O           2        Oxygen                                        
+ 1.0   1    o$    15.999400    O           2        Oxygen atom for automatic parameter assignment              
+ 2.0  18    oc    15.999400    O           2        Sp3 oxygen in ether or acetals
+ 2.0  18    oe    15.999400    O           2        Sp3 oxygen in ester
+ 2.0  18    o3e   15.999400    O           2        Sp3 oxygen in three membered ring
+ 2.0  18    o4e   15.999400    O           2        Sp3 oxygen in four membered ring
+ 1.0   1    s     32.064000    S           2        Sulfur in methionine (C-S-C) group                          
+ 1.0   1    s1    32.064000    S           2        Sulfur involved in S-S disulfide bond                       
+ 1.0   1    sh    32.064000    S           2        Sulfur in sulfhydryl (-SH) group                            
+ 1.3   6    sp    32.064000    S           2        Sulfur in thiophene                                         
+ 1.3   7    s'    32.064000    S           2        Sulfur in thioketone (>C=S) group
+ 1.0   1    s$    32.064000    S           2        Sulfur atom for automatic parameter assignment              
+ 2.0  18    sc    32.064000    S           2        Sp3 sulfur in methionines (C-S-C) group
+ 2.0  18    s3e   32.06400     S           2        Sulfur in three membered ring
+ 2.0  18    s4e   32.06400     S           2        Sulfur in four membered ring
+ 2.0  18    s-    32.064000    S           1        Partial double sulfur bonded to something then bonded to another
+!                                                   Partial double  oxygen or sulfur
+ 1.0   1    p     30.973800    P           4        General phosphorous atom                                    
+ 1.8  14    pz    30.973800    P           1        Phosphorous atom in ALPO type structure                                    
+ 1.0   1    p$    30.973800    P           4        Phosphorous atom for automatic parameter assignment         
+ 2.0  18    ca+   40.079800    Ca                   Calcium ion Ca2+, mass = mass of Ca - 2*electron mass.    
+ 1.0   1    f     18.998400    F           1        Fluorine bonded to a carbon                                 
+ 1.0   1    cl    35.453000    Cl          1        Chlorine bonded to a carbon                                 
+ 1.0   1    br    79.909000    Br          1        Bromine bonded to a carbon                                  
+ 1.3   4    i    126.9045      I           1        Covalently bound Iodine
+ 1.0   1    si    28.086000    Si          4        Silicon                                                     
+ 1.8  14    sz    28.086000    Si          1        Silicon atom in a Zeolite or Silicate                                  
+ 1.0   1    nu    12.000000    D                    NULL atom for relative free energy                          
+ 1.0   1    Cl    35.453000    Cl          1        Chloride ion  Cl-                                           
+ 1.0   1    Br    79.904000    Br          1        Bromide ion   Br-                                           
+ 1.0   1    Na    22.989800    Na          1        Sodium ion                                                  
+ 1.3   9    ar    39.948       Ar          0        Argon atom
+ 2.4  30    he     4.002600    He          0        Helium atom
+ 2.1  26    al    26.982000    Al          0        Aluminium in alumino-silicate 
+ 2.1  26    az    26.982000    Al          0        Aluminium in alumino-silicate
+ 2.1  26    Al    26.982000    Al          0        Aluminium metal
+ 2.1  26    Na    22.990000    Na          0        Sodium metal
+ 2.1  26    Pt   195.090000    Pt          0        Platinum metal
+ 2.1  26    Pd   106.400000    Pd          0        Palladium metal
+ 2.1  26    Au   196.967000    Au          0        Gold metal
+ 2.1  26    Ag   107.868000    Ag          0        Silver metal
+ 2.1  26    Sn   118.690000    Sn          0        Tin metal
+ 2.1  26    K     39.102000    K           0        Potassium metal
+ 2.1  26    Li     6.940000    Li          0        Lithium metal
+ 2.1  26    Mo    95.940000    Mo          0        Molybdenum metal
+ 2.1  26    Fe    55.847000    Fe          0        Iron metal
+ 2.1  26    W    183.850000    W           0        Tungsten metal
+ 2.1  26    Ni    58.710000    Ni          0        Nickel metal
+ 2.1  26    Cr    51.996000    Cr          0        Chromium metal
+ 2.1  26    Cu    63.546000    Cu          0        Copper metal
+ 2.1  26    Pb   207.200000    Pb          0        Lead metal
+ 2.1  27    mg   100.000000    mg          0        Magnesium 
+
+
+
+#equivalence	cvff 
+
+> Equivalence table for any variant of cvff 
+
+!		         	  Equivalences
+!                 -----------------------------------------
+!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
+!---- ---   ----  ----     ----    -----    -------    ----
+ 1.0   1    h     h        h        h        h         h   
+ 1.0   1    d     h        h        h        h         h   
+ 1.0   1    hp    h        h        h        h         h   
+ 2.0  18    hc    h        h        h        h         h
+ 1.0   1    hs    h        hs       hs       hs        hs  
+ 1.0   1    hn    hn       hn       hn       hn        hn  
+ 1.0   1    ho    hn       ho       ho       ho        ho  
+ 2.0  18    hi    hn       hn       hn       hn        hn
+ 2.0  18    h+    hn       hn       hn       hn        hn
+ 1.0   1    h*    h*       h*       h*       h*        h*  
+ 2.3  25    hspc  hspc     hspc     hspc     hspc      hspc
+ 2.3  25    htip  htip     htip     htip     htip      htip
+ 2.0  18    hw    h*       h*       h*       h*        h*
+ 2.0  18    dw    h*       h*       h*       h*        h*
+ 1.0   1    h$    h$       h$       h$       h$        h$  
+ 1.0   1    lp    h        lp       h        h         h   
+ 1.0  24    c     cg       c        c        c         c   
+ 2.0  24    co    cg       c        c        c         c
+ 2.0  24    c3m   cg       c        c        c         c
+ 2.0  24    c4m   cg       c        c        c         c
+ 2.0  18    coh   cg       c        c        c         c
+ 2.0  18    c3h   cg       c        c        c         c
+ 2.0  18    c4h   cg       c        c        c         c
+ 1.0   1    cg    cg       c        c        c         c   
+ 1.0   1    ca    cg       c        c        c         c   
+ 1.0   1    cn    cg       c        c        c         c   
+ 1.0   1    c3    cg       c        c        c         c   
+ 1.0   1    c2    cg       c        c        c         c   
+ 1.0   1    c1    cg       c        c        c         c   
+ 1.0   1    c'    c'       c'       c'       c'        c'  
+ 2.0  18    c"    c'       c'       c'       c'        c'
+ 2.0  21    c*    c'       c'       c'       c'        c'
+ 1.0   1    cp    c'       cp       cp       cp        cp  
+ 1.0   1    c5    c'       c5       c5       cp        cp  
+ 1.3   6    cs    c'       cs       cs       cs        cs  
+ 1.0   1    cr    c'       cr       c'       cr        c'  
+ 2.0  18    c+    c'       cr       c'       cr        c'
+ 1.0   1    c-    c'       c'       c'       c'        c'  
+ 1.0   1    c=    c'       c=       c=       c=        c=  
+ 2.0  19    c=1   c'       c=1      c=       c=1       c=
+ 2.0  19    c=2   c'       c=2      c=       c=2       c=
+ 1.0   1    ct    c'       ct       ct       ct        ct  
+ 1.0   1    ci    c'       ci       c5       cp        cp  
+ 1.0   1    c$    c$       c$       c$       c$        c$  
+ 1.0   1    n     n        n        n        n         n   
+ 2.3  23    no    n        no       no       no        no  
+ 2.0  18    n3n   n        n        n        n         n 
+ 2.0  18    n4n   n        n        n        n         n 
+ 1.0   1    n2    n        n2       n        n2        n2  
+ 1.0   1    n3    n        n3       n3       n3        n3  
+ 2.0  18    na    n        n3       n3       n3        n3
+ 2.0  18    n3m   n        n3       n3       n3        n3
+ 2.0  18    n4m   n        n3       n3       n3        n3
+ 1.0   1    n4    n        n4       n3       n3        n3  
+ 2.0  18    n+    n        n4       n3       n3        n3
+ 2.0  18    nn    n        n3       n3       n3        n3
+ 2.0  18    nb    n        n3       n3       n3        n3
+ 1.0   1    np    n        np       np       np        np  
+ 1.0   1    n=    n        n=       np       np        np  
+ 2.0  19    n=1   n        n=1      np       np        np
+ 2.0  19    n=2   n        n=2      np       np        np
+ 1.0   1    nt    n        nt       nt       nt        nt  
+ 1.3   4    nz    n        nz       nz       nz        nz  
+ 1.0   1    n1    n        n1       n        n         n   
+ 1.0   1    ni    n        ni       np       np        np  
+ 2.0  18    nh    n        np       np       np        np
+ 2.0  18    npc   n        np       np       np        np
+ 2.0  18    nho   n        np       np       np        np
+ 2.0  18    nh+   n        nh+      np       np        np
+ 2.0  18    nr    n        n2       n2       n2        n2
+ 1.0   1    n$    n$       n$       n$       n$        n$  
+ 1.0   1    o'    o'       o'       o'       o'        o'  
+ 1.0   1    o     o'       o        o        o         o'  
+ 1.8  14    oz    oz       oz       oz       oz        oz  
+ 1.0   1    o-    o'       o-       o-       o'        o'  
+ 1.0   1    oh    o'       oh       o        o         o'  
+ 1.0   1    o*    o*       o*       o*       o*        o*  
+ 2.3  25    ospc  ospc     ospc     o*       o*        o*  
+ 2.3  25    otip  otip     otip     o*       o*        o*  
+ 1.3   8    op    o'       op       op       op        op  
+ 1.0   1    of    o'       oh       o        of        o'  
+ 1.0   1    o$    o$       o$       o$       o$        o$  
+ 2.0  18    oc    o'       o        o        o         o'
+ 2.0  18    oe    o'       o        o        o         o'
+ 2.0  18    o3e   o'       o        o        o         o'
+ 2.0  18    o4e   o'       o        o        o         o'
+ 1.0   1    s     s        s        s        s         s   
+ 1.0   1    s1    s        s        s        s         s   
+ 1.0   1    sh    s        sh       sh       sh        sh  
+ 1.3   7    s'    s'       s'       s'       s'        s'  
+ 1.3   6    sp    s'       sp       sp       sp        sp  
+ 1.0   1    s$    s$       s$       s$       s$        s$  
+ 2.0  18    sc    s        s        s        s         s
+ 2.0  18    s3e   s        s        s        s         s
+ 2.0  18    s4e   s        s        s        s         s
+ 1.0   1    p     p        p        p        p         p   
+ 1.8  14    pz    p        p        p        p         p   
+ 1.0   1    p$    p$       p$       p$       p$        p$  
+ 1.0   1    ca+   ca+      ca+      ca+      ca+       ca+ 
+ 1.0   1    f     f        f        f        f         f   
+ 1.3   4    i     i        i        i        i         i   
+ 1.0   1    cl    cl       cl       cl       cl        cl  
+ 1.0   1    br    br       br       br       br        br  
+ 1.0   1    si    si       si       si       si        si  
+ 1.8  14    sz    sz       sz       sz       sz        sz  
+ 1.0   1    nu    nu       nu       nu       nu        nu  
+ 1.0   1    Cl    Cl       Cl       Cl       Cl        Cl  
+ 1.0   1    Br    Br       Br       Br       Br        Br  
+ 1.0   1    Na    Na       Na       Na       Na        Na  
+ 1.3   9    ar    ar       ar       ar       ar        ar  
+ 2.4  30    he    he       he       he       he        he  
+ 2.1  26    al    sz       al       si       si        si
+ 2.1  26    az    sz       az       sz       sz        sz
+ 2.1  26    Al    Al       Br       c        c         c
+ 2.1  26    Pt    Pt       Br       c        c         c
+ 2.1  26    Pd    Pd       Br       c        c         c
+ 2.1  26    Au    Au       Br       c        c         c
+ 2.1  26    Ag    Ag       Br       c        c         c
+ 2.1  26    Sn    Na       Br       c        c         c
+ 2.1  26    K     K        Br       c        c         c
+ 2.1  26    Li    Li       Br       c        c         c
+ 2.1  26    Mo    Mo       Br       c        c         c
+ 2.1  26    Fe    Fe       Br       c        c         c
+ 2.1  26    W     W        Br       c        c         c
+ 2.1  26    Ni    Ni       Br       c        c         c
+ 2.1  26    Cr    Cr       Br       c        c         c
+ 2.1  26    Cu    Cu       Br       c        c         c
+ 2.1  26    Pb    Pb       Br       c        c         c
+ 2.1  27    mg    mg       sz       sz       sz        sz
+
+
+
+#auto_equivalence	cvff_auto
+
+!		         	  Equivalences
+!                 -----------------------------------------                       
+!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
+!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
+!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
+ 2.0  18    h     h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    d     h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hc    h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hp    h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hs    h     hs    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hn    hn    hn    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hi    hn    hn    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    h+    hn    hn    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    ho    hn    ho    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    h*    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.3  25    hspc  hspc  hspc  h_       h_       h_        h_        h_           h_       h_
+ 2.3  25    htip  htip  htip  h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hw    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    dw    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    lp    h     lp    h_       h_       h_        h_        h_           h_       h_
+ 2.0  24    c     cg    c     c_       c_       c_        c_        c_           c_       c_ 
+ 2.0  24    co    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  24    c3m   cg    c     c3m_     c3m_     c3m_      c_        c_           c_       c_
+ 2.0  24    c4m   cg    c     c4m_     c4m_     c4m_      c_        c_           c_       c_
+ 2.0  18    coh   cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c3h   cg    c     c3m_     c3m_     c3m_      c_        c_           c_       c_
+ 2.0  18    c4h   cg    c     c4m_     c4m_     c4m_      c_        c_           c_       c_
+ 2.0  18    cg    cg    c     c_       c_       c_        c_        c_           c_       c_   
+ 2.0  18    ca    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    cn    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c3    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c2    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c1    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    ci    c'    ci    ci_      c_       cp_       c_        cp_          c_       cp_
+ 2.0  21    c*    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    c"    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    c'    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    cp    c'    cp    cp_      c_       cp_       c_        cp_          c_       cp_ 
+ 2.0  18    c5    c'    c5    cp_      c_       cp_       c_        cp_          c_       cp_
+ 2.0  18    cs    c'    cs    cp_      c_       cp_       c_        cp_          c_       cp_
+ 2.0  18    cr    c'    cr    cr_      c_       c'_       c_        c=_3         c_       c'_
+ 2.0  18    c+    c'    cr    cr_      c_       c'_       c_        c+_          c_       c'_
+ 2.0  18    c-    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    c=    c'    c=    c=_3     c_       c=_       c_        c=_3         c_       c=_
+ 2.0  19    c=1   c'    c=    c=_1     c_       c=_       c_        c=_1         c_       c=_
+ 2.0  19    c=2   c'    c=    c=_2     c_       c=_       c_        c=_2         c_       c=_
+ 2.0  18    ct    c'    ct    ct_      c_       ct_       c_        ct_          c_       ct_
+ 2.0  18    na    n     n3    na_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n3    n     n3    na_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n3m   n     n3    n3m_     n3m_     n3m_      n_        na_          n_       na_
+ 2.0  18    n4m   n     n3    n4m_     n4m_     n4m_      n_        na_          n_       na_
+ 2.0  18    np    n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    npc   n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nh    n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nho   n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nh+   n     nh+   np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    ni    n     ni    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nn    n     n3    na_      n_       n_        n_        n_           n_       n_
+ 2.0  18    nb    n     n3    np_      n_       n_        n_        n_           n_       n_
+ 2.0  18    n+    n     n4    n+_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n4    n     n4    n+_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n     n     n     n_       n_       n_        n_        n_           n_       n_
+ 2.3  23    no    n     n     n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n3n   n     n     n3m_     n3m_     n3m_      n_        n3n_         n_       n_
+ 2.0  18    n4n   n     n     n4m_     n4m_     n4m_      n_        n_           n_       n_
+ 2.0  18    nr    n     n2    n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n2    n     n2    n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n1    n     n1    n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n=    n     n=    n=_3     n_       n_        n_        n=_3         n_       n=_
+ 2.0  19    n=1   n     n=    n=_1     n_       n_        n_        n=_1         n_       n=_
+ 2.0  19    n=2   n     n=    n=_2     n_       n_        n_        n=_2         n_       n=_
+ 2.0  18    nt    n     nt    nt_      n_       nt_       n_        nt_          n_       nt_
+ 2.0  18    nz    n     nz    nz_      n_       nz_       n_        nz_          n_       nz_
+ 2.0  18    o     o'    o     o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    oz    oz    oz    o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    o*    o*    o*    o_       o_       o*_       o_        o_           o_       o_
+ 2.3  25    otip  otip  otip  o_       o_       o*_       o_        o_           o_       o_
+ 2.3  25    ospc  ospc  ospc  o_       o_       o*_       o_        o_           o_       o_
+ 2.0  18    oh    o'    oh    o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    oc    o'    o     o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    oe    o'    o     o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    o3e   o'    o     o3e_     o3e_     o3e_      o_        o_           o_       o_
+ 2.0  18    o4e   o'    o     o4e_     o4e_     o4e_      o_        o_           o_       o_
+ 2.0  18    op    o'    op    op_      o_       op_       o_        o_           o_       op_
+ 2.0  18    o'    o'    o'    o'_      o'_      o_        o_        o_           o_       o_ 
+ 2.0  18    of    o'    oh    o_       o_       o_        o_        o_           o_       o_ 
+ 2.0  18    o-    o'    o-    o-_      o'_      o_        o_        o_           o_       o_ 
+ 2.0  18    s     s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    s'    s'    s'    s'_      s'_      s_        s_        s_           s_       s_ 
+ 2.0  18    s-    s'    s-    s-_      s'_      s_        s_        s_           s_       s_ 
+ 2.0  18    sc    s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    s3e   s     s     s3e_     s3e_     s3e_      s_        s_           s_       s_
+ 2.0  18    s4e   s     s     s4e_     s4e_     s4e_      s_        s_           s_       s_
+ 2.0  18    s1    s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    sh    s     sh    s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    sp    s'    sp    sp_      s_       sp_       s_        sp_          s_       sp_
+ 2.0  18    p     p     p     p_       p_       p_        p_        p_           p_       p_
+ 2.0  18    pz    p     p     p_       p_       p_        p_        p_           p_       p_
+ 2.0  18    ca+   ca+   ca+   ca+_     ca+_     ca+_      ca+_      ca+_         ca+_     ca+_
+ 2.0  18    f     f     f     f_       f_       f_        f_        f_           f_       f_
+ 2.0  18    i     i     i     i_       f_       i_        i_        i_           i_       i_
+ 2.0  18    cl    cl    cl    cl_      f_       cl_       c_        cl_          cl_      cl_
+ 2.0  18    br    br    br    br_      f_       br_       br_       br_          br_      br_
+ 2.0  18    si    si    si    si_      si_      si_       si_       si_          si_      si_
+ 2.0  18    sz    sz    sz    sz       si_      si_       si_       si_          si_      si_
+ 2.0  18    nu    nu    nu    nu_      nu_      nu_       nu_       nu_          nu_      nu_ 
+ 2.0  18    Cl    Cl    Cl    Cl_      Cl_      Cl_       Cl_       Cl_          Cl_      Cl_
+ 2.0  18    Br    Br    Br    Br_      Br_      Br_       Br_       Br_          Br_      Br_
+ 2.0  18    Na    Na    Na    Na_      Na_      Na_       Na_       Na_          Na_      Na_
+ 2.0  18    ar    ar    ar    ar_      ar_      ar_       ar_       ar_          ar_      ar_
+ 2.4  30    he    he    he    he_      he_      he_       he_       he_          he_      he_
+ 2.1  26    az    si    az    az_      si_      si_       si_       si_          si_      si_
+ 2.1  26    al    si    az    az_      si_      si_       si_       si_          si_      si_
+ 2.1  26    mg    mg    si    si_      si_      si_       si_       si_          si_      si_
+ 2.1  27    Al    Al    Al    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Pb    Pb    Pb    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Pt    Pt    Pt    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Pd    Pd    Pd    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Au    Au    Au    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Ag    Ag    Ag    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Sn    Sn    Sn    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Li    Li    Li    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Mo    Mo    Mo    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Fe    Fe    Fe    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    W     W     W     c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Ni    Ni    Ni    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Cr    Cr    Cr    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Cu    Cu    Cu    c_       c_       c_        c_        c_           c_       c_
+
+
+
+
+#hbond_definition	cvff 
+
+ 1.0   1   distance      2.5000
+ 1.0   1   angle        90.0000
+ 1.0   1   donors        hn  h*  hspc   htip
+ 1.0   1   acceptors     o'  o   o*  ospc   otip
+
+#morse_bond	cvff 
+
+> E = D * (1 - exp(-ALPHA*(R - R0)))^2
+
+!Ver  Ref     I     J          R0         D           ALPHA
+!---- ---    ----  ----     -------    --------      -------
+ 2.3  23     no    o-        1.2178    140.2486      2.0000
+ 2.3  23     no    cp        1.4720     87.8132      2.0000
+ 2.3  23     c'    cp        1.4720     87.8132      2.0000
+ 1.0   1     c     o         1.4250     68.3000      2.0000
+ 1.0   1     c     h         1.1050    108.6000      1.7710
+ 1.0   1     c     c         1.5260     88.0000      1.9150
+ 1.0   1     c     c'        1.5200     76.0000      1.9300
+ 1.0   1     c'    o'        1.2300    145.0000      2.0600
+ 1.0   1     n     hn        1.0260     93.0000      2.2800
+ 1.0   1     n     lp        1.0260     93.0000      2.2800
+ 1.0   1     n     c'        1.3200     97.0000      2.0000
+ 1.0   1     n     cr        1.3200     97.0000      2.0000
+ 1.0   1     c     n         1.4600     72.0000      2.2900
+ 1.0   1     n1    cr        1.3200     97.0000      2.0000
+ 1.0   1     n1    hn        1.0260     93.0000      2.2800
+ 1.0   1     n1    lp        1.0260     93.0000      2.2800
+ 1.0   1     c     n1        1.4600     72.0000      2.2900
+ 1.0   1     oh    ho        0.9600    104.0000      2.2800
+ 1.0   1     oh    lp        0.9600    104.0000      2.2800
+ 1.0   1     oh    c         1.4200     96.0000      2.0000
+ 1.0   1     o     ho        0.9600     95.0000      2.2800
+ 1.0   1     o     lp        0.9600     95.0000      2.2800
+ 1.0   1     c'    h         1.1050    108.6000      1.7710
+ 1.0   1     c'    o         1.3700    100.0000      2.0000
+ 1.0   1     c'    oh        1.3700    100.0000      2.0000
+ 1.0   1     c'    o-        1.2500    135.0000      2.0000
+ 1.0   1     cp    h         1.0800    116.0000      1.7700
+ 1.0   1     cp    cp        1.3400    120.0000      2.0000
+ 1.0   1     cp    c         1.5100     76.0000      1.9300
+ 1.0   1     cp    oh        1.3700     96.0000      2.0000
+ 1.0   1     sh    hs        1.3300     87.5000      1.7700
+ 1.0   1     sh    lp        1.3300     87.5000      1.7700
+ 1.0   1     c     sh        1.8200     57.0000      2.0000
+ 1.0   1     c     s         1.8000     57.0000      2.0000
+ 1.0   1     c     s1        1.8000     57.0000      2.0000
+ 1.0   1     s     s         2.0000     45.0000      2.0000
+ 1.0   1     s1    s1        2.0000     45.0000      2.0000
+ 1.0   1     n2    hn        1.0260     88.0000      2.2800
+ 1.0   1     n2    lp        1.0260     88.0000      2.2800
+ 1.0   1     c     n2        1.4700     68.0000      2.2900
+ 1.0   1     n2    c'        1.3200     97.0000      2.0000
+ 1.0   1     n2    cr        1.3200     97.0000      2.0000
+ 1.0   1     n2    cp        1.3200     97.0000      2.0000
+ 1.0   1     n3    hn        1.0260     88.0000      2.2800
+ 1.0   1     n3    lp        1.0260     88.0000      2.2800
+ 1.0   1     c     n3        1.4700     68.0000      2.2900
+ 1.0   1     n4    hn        1.0260     88.0000      2.2800
+ 1.0   1     n4    lp        1.0260     88.0000      2.2800
+ 1.0   1     c     n4        1.4700     68.0000      2.2900
+ 1.0   1     cp    np        1.2600    140.0000      2.0000
+ 1.0   1     np    hn        1.0260     93.0000      2.2800
+ 1.0   1     np    lp        1.0260     93.0000      2.2800
+ 1.0   1     cp    c5        1.3400     70.0000      2.0000
+ 1.0   1     c5    h         1.0800    116.0000      1.7700
+ 1.0   1     c5    c5        1.3900     70.0000      2.0000
+ 1.0   1     c5    c         1.5100     76.0000      1.9300
+ 1.0   1     c5    np        1.3800     80.0000      2.0000
+ 1.2   3     c5    o         1.3700    105.0000      2.0000
+ 1.3   8     c5    op        1.3700    105.0000      2.0000
+ 1.2   3     c5    s         1.7300     57.0000      2.0000
+ 1.3   6     cs    h         1.0800    121.0000      1.7700
+ 1.3   6     cs    c5        1.3630    100.0000      2.0000
+ 1.3   6     sp    cs        1.7106     80.0000      2.0000
+ 1.0   1     ci    h         1.0800    116.0000      1.7700
+ 1.0   1     ci    ci        1.3900     70.0000      2.0000
+ 1.0   1     ci    c         1.5100     76.0000      1.9300
+ 1.0   1     ci    ni        1.3800     80.0000      2.0000
+ 1.0   1     ni    hn        1.0260     93.0000      2.2800
+ 1.0   1     ni    lp        1.0260     93.0000      2.2800
+ 1.0   1     cp    n         1.4200     70.0000      2.0000
+ 1.0   1     o*    h*        0.9600    104.0000      2.2800
+ 2.3  25     ospc  hspc      1.0000    104.0000      2.2800
+ 2.3  25     otip  htip      0.9570    104.0000      2.2800
+ 1.0   1     o*    lp        0.9600    104.0000      2.2800
+ 1.0   1     p     oh        1.5700     75.0000      2.0000
+ 1.0   1     p     o'        1.5300    140.0000      2.0000
+ 1.0   1     p     o         1.6100     61.3000      2.0000
+ 1.0   1     p     o-        1.5300    120.0000      2.0000
+ 1.0   1     p     h         1.5000     56.0000      2.0000
+ 1.0   1     p     lp        1.5000     56.0000      2.0000
+ 1.0   1     np    c         1.4750     84.2000      2.0000
+ 1.0   1     n=    c         1.4750     84.2000      2.0000
+ 2.0  19     n=1   c         1.4750     84.2000      2.0000
+ 2.0  19     n=2   c         1.4750     84.2000      2.0000
+ 1.0   1     c=    n=        1.2600    140.0000      2.0000
+ 2.0  19     c=    n=1       1.2600    140.0000      2.0000
+ 2.0  19     c=1   n=        1.2600    140.0000      2.0000
+ 1.0   1     cr    n=        1.2600    140.0000      2.0000
+ 2.0  19     cr    n=1       1.2600    140.0000      2.0000
+ 2.0  19     cr    n=2       1.2600    140.0000      2.0000
+ 1.0   1     c=    c'        1.5000     80.7000      2.0000
+ 2.0  19     c=1   c'        1.5000     80.7000      2.0000
+ 2.0  19     c=2   c'        1.5000     80.7000      2.0000
+ 1.0   1     c=    c         1.5000     80.7000      2.0000
+ 2.0  19     c=1   c         1.5000     80.7000      2.0000
+ 2.0  19     c=2   c         1.5000     80.7000      2.0000
+ 1.0   1     c=    c=        1.3300    163.8000      2.0000
+ 2.0  19     c=    c=1       1.3300    163.8000      2.0000
+ 1.0   1     c=    h         1.0900     90.4000      2.0000
+ 2.0  19     c=1   h         1.0900     90.4000      2.0000
+ 2.0  19     c=2   h         1.0900     90.4000      2.0000
+ 1.0   1     f     c         1.3630    124.0000      2.0000
+ 1.0   1     f     lp        1.3630    124.0000      2.0000
+ 1.0   1     cl    c         1.7610     78.5000      2.0000
+ 1.0   1     cl    lp        1.7610     78.5000      2.0000
+ 1.0   1     br    c         1.9200     55.9000      2.0000
+ 1.0   1     br    lp        1.9200     55.9000      2.0000
+ 1.0   1     f     cp        1.3630    124.0000      2.0000
+ 1.0   1     cl    cp        1.7610     78.5000      2.0000
+ 1.0   1     br    cp        1.9200     55.9000      2.0000
+ 1.0   1     si    c         1.8090     59.5000      2.0000
+ 1.0   1     si    h         1.3820     55.6000      2.0000
+ 1.0   1     si    o         1.6650     98.2000      2.0000
+ 1.3   4     h     h         0.74611   104.207       1.9561
+ 1.3   4     d     d         0.74164   106.010       1.9382
+ 1.3   4     f     f         1.417      37.5         2.6284
+ 1.3   4     cl    cl        1.988      58.066       2.0183
+ 1.3   4     br    br        2.290      46.336       1.9469
+ 1.3   4     i     i         2.662      36.46        1.8383
+ 1.3   4     o     o         1.208     118.86        2.6484
+ 1.3   4     nz    nz        1.09758   226.8         2.6829
+ 1.3   5     nt    nt        1.09758   226.8         2.6829
+ 1.3   7     c'    s'        1.6110    169.3000      1.7361
+ 1.8  14     oz    ho        0.9600    104.0000      2.2800
+ 1.0   1     sz    o         1.6150     98.2000      2.0000
+ 1.8  14     sz    oz        1.6150     98.2000      2.0000
+ 1.8  14     sz    oh        1.6350     98.2000      2.0000
+ 1.8  14     sz    h         1.3820     55.6000      2.0000
+ 1.0   1     sz    c         1.8090     59.5000      2.0000
+ 2.1  26     al    c         1.8090     59.5000      2.0000
+ 2.1  26     al    h         1.3820     55.6000      2.0000
+ 2.1  26     al    o         1.7750     98.2000      2.0000
+ 2.1  26     al    oz        1.7750     98.2000      2.0000
+ 2.1  26     az    oz        1.7750     98.2000      2.0000
+ 2.1  26     az    oh        1.7750     98.2000      2.0000
+ 2.1  26     az    h         1.3820     55.6000      2.0000
+ 2.1  26     az    c         1.8090     59.5000      2.0000
+ 2.1  26     az    o         1.7750     98.2000      2.0000
+ 2.1  28     sz    sz        3.0900    392.8000      2.0000
+ 2.1  28     sz    az        3.0900    392.8000      2.0000
+ 2.1  28     si    al        3.0900    392.8000      2.0000
+ 2.1  28     az    az        3.0900    392.8000      2.0000
+
+
+
+#quadratic_bond	cvff 
+
+> E = K2 * (R - R0)^2
+
+!Ver  Ref     I     J          R0         K2    
+!---- ---    ----  ----     -------    -------- 
+ 2.3  23     no    o-        1.2178    560.9942
+ 2.3  23     no    cp        1.4720    351.2527
+ 2.3  23     c'    cp        1.4720    351.2527
+ 1.0   1     c     o         1.4250    273.2000
+ 1.0   1     c     h         1.1050    340.6175
+ 1.0   1     c     c         1.5260    322.7158
+ 1.0   1     c     c'        1.5200    283.0924
+ 1.0   1     c'    o'        1.2300    615.3220
+ 1.0   1     n     hn        1.0260    483.4512
+ 1.0   1     n     lp        1.0260    483.4512
+ 1.0   1     n     c'        1.3200    388.0000
+ 1.0   1     n     cr        1.3200    388.0000
+ 1.0   1     c     n         1.4600    377.5752
+ 1.0   1     n1    cr        1.3200    388.0000
+ 1.0   1     n1    hn        1.0260    483.4512
+ 1.0   1     n1    lp        1.0260    483.4512
+ 1.0   1     c     n1        1.4600    377.5752
+ 1.0   1     oh    ho        0.9600    540.6336
+ 1.0   1     oh    lp        0.9600    540.6336
+ 1.0   1     oh    c         1.4200    384.0000
+ 1.0   1     o     ho        0.9600    493.8480
+ 1.0   1     o     lp        0.9600    493.8480
+ 1.0   1     c'    h         1.1050    340.6175
+ 1.0   1     c'    o         1.3700    400.0000
+ 1.0   1     c'    oh        1.3700    400.0000
+ 1.0   1     c'    o-        1.2500    540.0000
+ 1.0   1     cp    h         1.0800    363.4164
+ 1.0   1     cp    cp        1.3400    480.0000
+ 1.0   1     cp    c         1.5100    283.0924
+ 1.0   1     cp    oh        1.3700    384.0000
+ 1.0   1     sh    hs        1.3300    274.1288
+ 1.0   1     sh    lp        1.3300    274.1288
+ 1.0   1     c     sh        1.8200    228.0000
+ 1.0   1     c     s         1.8000    228.0000
+ 1.0   1     c     s1        1.8000    228.0000
+ 1.0   1     s     s         2.0000    180.0000
+ 1.0   1     s1    s1        2.0000    180.0000
+ 1.0   1     n2    hn        1.0260    457.4592
+ 1.0   1     n2    lp        1.0260    457.4592
+ 1.0   1     c     n2        1.4700    356.5988
+ 1.0   1     n2    c'        1.3200    388.0000
+ 1.0   1     n2    cr        1.3200    388.0000
+ 1.0   1     n2    cp        1.3200    388.0000
+ 1.0   1     n3    hn        1.0260    457.4592
+ 1.0   1     n3    lp        1.0260    457.4592
+ 1.0   1     c     n3        1.4700    356.5988
+ 1.0   1     n4    hn        1.0260    457.4592
+ 1.0   1     n4    lp        1.0260    457.4592
+ 1.0   1     c     n4        1.4700    356.5988
+ 1.0   1     cp    np        1.2600    560.0000
+ 1.0   1     np    hn        1.0260    483.4512
+ 1.0   1     np    lp        1.0260    483.4512
+ 1.0   1     cp    c5        1.3400    280.0000
+ 1.0   1     c5    h         1.0800    363.4164
+ 1.0   1     c5    c5        1.3900    280.0000
+ 1.0   1     c5    c         1.5100    283.0924
+ 1.0   1     c5    np        1.3800    320.0000
+ 1.2   3     c5    o         1.3700    420.0000
+ 1.3   8     c5    op        1.3700    420.0000
+ 1.2   3     c5    s         1.7300    228.0000
+ 1.3   6     cs    h         1.0800    379.0809
+ 1.3   6     cs    c5        1.3630    400.0000
+ 1.3   6     sp    cs        1.7106    320.0000
+ 1.0   1     ci    h         1.0800    363.4164
+ 1.0   1     ci    ci        1.3900    280.0000
+ 1.0   1     ci    c         1.5100    283.0924
+ 1.0   1     ci    ni        1.3800    320.0000
+ 1.0   1     ni    hn        1.0260    483.4512
+ 1.0   1     ni    lp        1.0260    483.4512
+ 1.0   1     cp    n         1.4200    280.0000
+ 1.0   1     o*    h*        0.9600    540.6336
+ 2.3  25     ospc  hspc      1.0000    540.6336
+ 2.3  25     otip  htip      0.9570    540.6336
+ 1.0   1     o*    lp        0.9600    540.6336
+ 1.0   1     p     oh        1.5700    300.0000
+ 1.0   1     p     o'        1.5300    560.0000
+ 1.0   1     p     o         1.6100    245.2000
+ 1.0   1     p     o-        1.5300    480.0000
+ 1.0   1     p     h         1.5000    224.0000
+ 1.0   1     p     lp        1.5000    224.0000
+ 1.0   1     np    c         1.4750    336.8000
+ 1.0   1     n=    c         1.4750    336.8000
+ 2.0  19     n=1   c         1.4750    336.8000
+ 2.0  19     n=2   c         1.4750    336.8000
+ 1.0   1     c=    n=        1.2600    560.0000
+ 2.0  19     c=    n=1       1.2600    560.0000
+ 2.0  19     c=1   n=        1.2600    560.0000
+ 1.0   1     cr    n=        1.2600    560.0000
+ 2.0  19     cr    n=1       1.2600    560.0000
+ 2.0  19     cr    n=2       1.2600    560.0000
+ 1.0   1     c=    c'        1.5000    322.8000
+ 2.0  19     c=1   c'        1.5000    322.8000
+ 2.0  19     c=2   c'        1.5000    322.8000
+ 1.0   1     c=    c         1.5000    322.8000
+ 2.0  19     c=1   c         1.5000    322.8000
+ 2.0  19     c=2   c         1.5000    322.8000
+ 1.0   1     c=    c=        1.3300    655.2000
+ 2.0  19     c=1   c=        1.3300    655.2000
+ 1.0   1     c=    h         1.0900    361.6000
+ 2.0  19     c=1   h         1.0900    361.6000
+ 2.0  19     c=2   h         1.0900    361.6000
+ 1.0   1     f     c         1.3630    496.0000
+ 1.0   1     f     lp        1.3630    496.0000
+ 1.0   1     cl    c         1.7610    314.0000
+ 1.0   1     cl    lp        1.7610    314.0000
+ 1.0   1     br    c         1.9200    223.6000
+ 1.0   1     br    lp        1.9200    223.6000
+ 1.0   1     f     cp        1.3630    496.0000
+ 1.0   1     cl    cp        1.7610    314.0000
+ 1.0   1     br    cp        1.9200    223.6000
+ 1.0   1     si    c         1.8090    238.0000
+ 1.0   1     si    h         1.3820    222.4000
+ 1.0   1     si    o         1.6650    392.8000
+ 1.3   4     h     h         0.74611   398.7500
+ 1.3   4     d     d         0.74164   398.2400
+ 1.3   4     f     f         1.417     259.0700
+ 1.3   4     cl    cl        1.988     236.5500
+ 1.3   4     br    br        2.290     175.6400
+ 1.3   4     i     i         2.662     123.2100
+ 1.3   4     o     o         1.208     833.7200
+ 1.3   4     nz    nz        1.09758  1632.5100
+ 1.3   5     nt    nt        1.09758  1632.5100
+ 1.3   7     c'    s'        1.6110    510.2775
+ 1.0   1     sz    c         1.8090    238.0000
+ 1.8  14     sz    o         1.6150    392.8000
+ 1.8  14     sz    oz        1.6150    392.8000
+ 1.8  14     sz    oh        1.6350    392.8000
+ 1.8  14     sz    h         1.3820    222.4000
+ 1.8  14     oz    ho        0.9600    540.6336
+ 2.1  26     al    c         1.8090    392.8000
+ 2.1  26     al    h         1.3820    392.8000
+ 2.1  26     al    o         1.7750    392.8000
+ 2.1  26     al    oz        1.7750    392.8000
+ 2.1  26     az    c         1.8090    392.8000
+ 2.1  26     az    o         1.7750    392.8000
+ 2.1  26     az    oz        1.7750    392.8000
+ 2.1  26     az    oh        1.7750    392.8000
+ 2.1  26     az    h         1.3820    392.8000
+ 2.1  28     sz    f         1.6650    392.8000
+ 2.1  28     sz    sz        3.0900    392.8000
+ 2.1  28     sz    az        3.0900    392.8000
+ 2.1  28     az    az        3.0900    392.8000
+ 2.1  28     sz    al        3.0900    392.8000
+ 2.1  28     si    al        3.0900    392.8000
+
+ 
+#quadratic_angle	cvff 
+
+> E = K2 * (Theta - Theta0)^2
+
+!Ver  Ref     I     J     K       Theta0         K2        
+!---- ---    ----  ----  ----    --------     -------
+ 2.3  23     cp    cp    c'      120.0000     34.6799
+ 2.3  23     cp    c'    o       120.0000     54.4949
+ 2.3  23     cp    c'    o'      120.0000     54.4949
+ 2.3  23     cp    cp    no      120.0000     34.6799
+ 2.3  23     cp    no    o-      120.0000     54.4949
+ 2.3  23     o-    no    o-      120.0000    113.5731
+ 1.0   1     c     o     c'      109.5000     60.0000
+ 1.0   1     h     c     h       106.4000     39.5000
+ 1.0   1     h     c     c       110.0000     44.4000
+ 1.0   1     c     c     c       110.5000     46.6000
+ 1.0   1     c     c'    o'      120.0000     68.0000
+ 1.0   1     h     c     c'      109.5000     45.0000
+ 1.0   1     c     c     c'      110.5000     46.6000
+ 1.0   1     c'    n     hn      115.0000     37.5000
+ 1.0   1     c'    n     c       118.0000    111.0000
+ 1.0   1     hn    n     c       122.0000     35.0000
+ 1.0   1     n     c     c       109.5000     50.0000
+ 1.0   1     n     c     h       109.5000     51.5000
+ 1.0   1     n     c     c'      109.5000     50.0000
+ 1.0   1     c     c'    n       114.1000     53.5000
+ 1.0   1     o'    c'    n       120.0000     68.0000
+ 1.0   1     c     o     ho      106.0000     58.5000
+ 1.0   1     o     c     h       109.5000     57.0000
+ 1.0   1     c     c     o       109.5000     70.0000
+ 1.0   1     o     c     o       109.5000     70.0000
+ 1.0   1     hn    n     hn      125.0000     33.0000
+ 1.0   1     o'    c'    o       123.0000    145.0000
+ 1.0   1     c     c'    o       110.0000    122.8000
+ 1.0   1     c'    o     ho      112.0000     50.0000
+ 1.0   1     h     c'    o       110.0000     55.0000
+ 1.0   1     h     c'    o'      120.0000     55.0000
+ 1.0   1     o-    c'    o-      123.0000    145.0000
+ 1.0   1     c     c'    o-      120.0000     68.0000
+ 1.0   1     h     c'    o-      120.0000     55.0000
+ 1.0   1     c     n     c       120.0000     37.0000
+ 1.0   1     h     c'    n       120.0000     45.0000
+ 1.0   1     cp    cp    h       120.0000     37.0000
+ 1.0   1     cp    cp    cp      120.0000     90.0000
+ 1.0   1     h     c     cp      110.0000     44.4000
+ 1.0   1     c     cp    cp      120.0000     44.2000
+ 1.0   1     c     c     cp      110.5000     46.6000
+ 1.0   1     cp    o     ho      109.0000     50.0000
+ 1.0   1     o     cp    cp      120.0000     60.0000
+ 1.0   1     c     sh    hs       96.0000     48.0000
+ 1.0   1     h     c     sh      109.0000     45.0000
+ 1.0   1     h     c     s       109.0000     45.0000
+ 1.0   1     c     c     sh      109.0000     62.0000
+ 1.0   1     c     c     s       109.0000     62.0000
+ 1.0   1     c     s     c        99.0000     58.0000
+ 1.0   1     c     s     s       109.5000     75.0000
+ 1.0   1     h     c     n3      109.5000     57.3000
+ 1.0   1     hn    n3    hn      105.5000     36.0000
+ 1.0   1     c     n3    c       112.0000     86.3000
+ 1.0   1     c     n3    hn      110.0000     41.6000
+ 1.0   1     c     c     n3      109.5000     50.0000
+ 1.0   1     np    cp    np      134.0000    102.0000
+ 1.0   1     cp    cp    np      120.0000     90.0000
+ 1.0   1     h     cp    np      120.0000     50.0000
+ 1.0   1     cp    np    cp      114.0000     75.1000
+ 1.0   1     cp    np    hn      120.0000     27.5000
+ 1.0   1     h     cp    c5      120.0000     37.0000
+ 1.0   1     cp    cp    c5      120.0000     90.0000
+ 1.0   1     cp    c5    c5      120.0000     90.0000
+ 1.0   1     c5    c5    h       120.0000     37.0000
+ 1.0   1     c5    c5    c5      120.0000     90.0000
+ 1.0   1     h     c     c5      110.0000     44.4000
+ 1.0   1     c     c5    c5      120.0000     44.2000
+ 1.0   1     c     c     c5      110.5000     46.6000
+ 1.0   1     np    c5    np      134.0000    102.0000
+ 1.0   1     c5    c5    np      120.0000     90.0000
+ 1.0   1     cp    c5    np      120.0000     90.0000
+ 1.0   1     h     c5    np      120.0000     40.0000
+ 1.0   1     c5    np    c5      114.0000     75.1000
+ 1.0   1     c5    np    hn      120.0000     27.5000
+ 1.0   1     c     c5    np      120.0000     50.0000
+ 1.0   1     n     c'    n       120.0000    102.0000
+ 1.0   1     cp    o     c       109.5000     50.0000
+ 1.0   1     np    cp    n       120.0000    102.0000
+ 1.0   1     cp    cp    n       120.0000    102.0000
+ 1.0   1     hn    n     cp      115.0000     37.5000
+ 1.0   1     n3    c     c'      109.5000     50.0000
+ 1.0   1     cp    c     cp      110.5000     46.6000
+ 1.0   1     c     o     c       109.5000     60.0000
+ 1.0   1     h*    o*    h*      104.5000     50.0000
+ 2.3  25     hspc  ospc  hspc    109.4700     50.0000
+ 2.3  25     htip  otip  htip    104.5200     50.0000
+ 1.0   1     p     o     c       120.0000     72.0000
+ 1.0   1     p     o     p       120.0000     72.0000
+ 1.0   1     o     p     o       109.5000    110.0000
+ 1.0   1     o'    p     o       109.5000    110.0000
+ 1.0   1     o'    p     o'      109.5000    110.0000
+ 1.0   1     o-    p     o-      109.5000    110.0000
+ 1.0   1     o     p     o-      109.5000    110.0000
+ 1.0   1     h     p     o-      109.5000     80.0000
+ 1.0   1     c5    np    c       128.8000     70.0000
+ 1.0   1     np    c     o       109.5000     80.0000
+ 1.0   1     np    c     h       109.5000     80.0000
+ 1.0   1     np    c     c       109.5000     80.0000
+ 1.0   1     c=    c'    n       114.1000     53.5000
+ 2.0  19     c=1   c'    n       114.1000     53.5000
+ 2.0  19     c=2   c'    n       114.1000     53.5000
+ 1.0   1     c'    c=    c=      122.3000     36.2000
+ 2.0  19     c'    c=1   c=      122.3000     36.2000
+ 2.0  19     c'    c=2   c=      122.3000     36.2000
+ 2.0  19     c'    c=    c=1     122.3000     36.2000
+ 2.0  19     c'    c=1   c=1     122.3000     36.2000
+ 2.0  19     c'    c=2   c=1     122.3000     36.2000
+ 2.0  19     c'    c=    c=2     122.3000     36.2000
+ 2.0  19     c'    c=1   c=2     122.3000     36.2000
+ 2.0  19     c'    c=2   c=2     122.3000     36.2000
+ 1.0   1     c     c=    c=      122.3000     36.2000
+ 2.0  19     c     c=1   c=      122.3000     36.2000
+ 2.0  19     c     c=2   c=      122.3000     36.2000
+ 2.0  19     c     c=    c=1     122.3000     36.2000
+ 2.0  19     c     c=1   c=1     122.3000     36.2000
+ 2.0  19     c     c=2   c=1     122.3000     36.2000
+ 2.0  19     c     c=    c=2     122.3000     36.2000
+ 2.0  19     c     c=1   c=2     122.3000     36.2000
+ 2.0  19     c     c=2   c=2     122.3000     36.2000
+ 1.0   1     c     c=    h       120.0000     37.5000
+ 2.0  19     c     c=1   h       120.0000     37.5000
+ 2.0  19     c     c=2   h       120.0000     37.5000
+ 1.0   1     c=    c     c=      110.5000     46.6000
+ 2.0  19     c=1   c     c=      110.5000     46.6000
+ 2.0  19     c=2   c     c=      110.5000     46.6000
+ 2.0  19     c=1   c     c=1     110.5000     46.6000
+ 2.0  19     c=1   c     c=2     110.5000     46.6000
+ 2.0  19     c=2   c     c=2     110.5000     46.6000
+ 1.0   1     c'    c     c=      110.5000     46.6000
+ 2.0  19     c'    c     c=1     110.5000     46.6000
+ 2.0  19     c'    c     c=2     110.5000     46.6000
+ 1.0   1     h     c     c=      110.0000     44.4000
+ 2.0  19     h     c     c=1     110.0000     44.4000
+ 2.0  19     h     c     c=2     110.0000     44.4000
+ 1.0   1     c=    c=    h       121.2000     33.8000
+ 2.0  19     c=1   c=    h       121.2000     33.8000
+ 2.0  19     c=2   c=    h       121.2000     33.8000
+ 2.0  19     c=    c=1   h       121.2000     33.8000
+ 2.0  19     c=1   c=1   h       121.2000     33.8000
+ 2.0  19     c=2   c=1   h       121.2000     33.8000
+ 2.0  19     c=    c=2   h       121.2000     33.8000
+ 2.0  19     c=1   c=2   h       121.2000     33.8000
+ 2.0  19     c=2   c=2   h       121.2000     33.8000
+ 1.0   1     c=    c=    np      120.0000     90.0000
+ 2.0  19     c=1   c=    np      120.0000     90.0000
+ 2.0  19     c=2   c=    np      120.0000     90.0000
+ 2.0  19     c=    c=1   np      120.0000     90.0000
+ 2.0  19     c=1   c=1   np      120.0000     90.0000
+ 2.0  19     c=2   c=1   np      120.0000     90.0000
+ 2.0  19     c=    c=2   np      120.0000     90.0000
+ 2.0  19     c=1   c=2   np      120.0000     90.0000
+ 2.0  19     c=2   c=2   np      120.0000     90.0000
+ 1.0   1     c=    np    c=      114.0000     75.1000
+ 2.0  19     c=1   np    c=      114.0000     75.1000
+ 2.0  19     c=2   np    c=      114.0000     75.1000
+ 2.0  19     c=1   np    c=1     114.0000     75.1000
+ 2.0  19     c=1   np    c=2     114.0000     75.1000
+ 2.0  19     c=2   np    c=2     114.0000     75.1000
+ 1.0   1     o'    c'    c=      120.0000     50.0000
+ 2.0  19     o'    c'    c=1     120.0000     50.0000
+ 2.0  19     o'    c'    c=2     120.0000     50.0000
+ 1.0   1     c     c=    c'      120.0000     50.0000
+ 2.0  19     c     c=1   c'      120.0000     50.0000
+ 2.0  19     c     c=2   c'      120.0000     50.0000
+ 1.0   1     h     c=    np      120.0000     40.0000
+ 2.0  19     h     c=1   np      120.0000     40.0000
+ 2.0  19     h     c=2   np      120.0000     40.0000
+ 1.0   1     c     np    c=      120.0000     50.0000
+ 2.0  19     c     np    c=1     120.0000     50.0000
+ 2.0  19     c     np    c=2     120.0000     50.0000
+ 1.0   1     cp    np    c5      114.0000     75.1000
+ 1.0   1     c5    cp    np      120.0000     90.0000
+ 1.0   1     c5    cp    n       120.0000    102.0000
+ 1.0   1     f     c     c       107.8000     99.0000
+ 1.0   1     f     c     h       107.1000     62.0000
+ 1.0   1     cl    c     c       107.8000     85.0000
+ 1.0   1     cl    c     h       107.1000     67.0000
+ 1.0   1     br    c     c       107.8000     96.0000
+ 1.0   1     br    c     h       107.1000     56.0000
+ 1.0   1     f     cp    cp      120.0000     99.0000
+ 1.0   1     cl    cp    cp      120.0000     85.0000
+ 1.0   1     br    cp    cp      120.0000     96.0000
+ 1.0   1     si    c     h       112.3000     34.6000
+ 1.0   1     c     si    c       113.5000     44.4000
+ 1.0   1     c     si    h       109.1000     32.7000
+ 1.0   1     h     si    h       112.0000     31.8000
+ 1.0   1     si    c     si      122.5000     42.2000
+ 1.0   1     c     si    o       117.3000     44.1000
+ 1.0   1     o     si    h       113.4000     33.3000
+ 1.0   1     si    o     si      149.8000     31.1000
+ 1.0   1     o     si    o       113.1000     42.3000
+ 1.0   1     si    o     c       124.1000     56.4000
+ 1.3   5     nt    nt    cp      180.0        50.0
+ 1.3   5     nt    nt    c       180.0        50.0
+ 1.3   6     cs    c5    c5      112.7000     70.0000
+ 1.3   6     cs    c5    h       124.0000     30.0000
+ 1.3   6     c5    cs    h       124.0000     30.0000
+ 1.3   6     cs    sp    cs       92.5670    126.5060
+ 1.3   6     sp    cs    c5      111.0390     88.7595
+ 1.3   6     sp    cs    h       119.9000     30.2723
+ 1.3   7     s'    c'    h       121.6300     40.9360
+ 1.3   7     h     c'    h       117.0200     26.3900
+ 1.3   7     c     c'    c       120.0000     40.0000
+ 1.3   7     s'    c'    c       120.0000     40.0000
+ 1.3   8     c5    op    c5      120.0000     75.0000
+ 1.8  14     sz    oz    sz      149.8000     31.1000
+ 1.8  14     oz    sz    oz      109.4700    100.3000
+ 1.8  14     oz    sz    h       113.4000     33.3000
+ 1.8  14     sz    oz    ho      113.4000     33.3000
+ 1.8  14     az    oz    ho      113.4000     33.3000
+ 1.8  14     h     sz    h       112.0000     31.8000
+ 2.1  26     al    oz    al      149.8000     31.1000
+ 2.1  26     oz    al    oz      109.4700    100.3000
+ 2.1  26     oz    al    h       113.4000     33.3000
+ 2.1  26     h     al    h       112.0000     31.8000
+ 2.1  26     az    oz    az      149.8000     31.1000
+ 2.1  26     oz    az    oz      109.4700    100.3000
+ 2.1  26     oz    az    h       113.4000     33.3000
+ 2.1  26     h     az    h       112.0000     31.8000
+ 2.1  26     o     al    o       113.1000     42.3000
+ 2.1  26     o     al    h       113.4000     33.3000
+ 2.1  26     al    oz    sz      149.8000     31.1000
+ 2.1  26     o     az    o       109.4700     42.3000
+ 2.1  26     o     az    h       113.4000     33.3000
+ 2.1  28     f     sz    oz      113.1000     42.3000
+ 2.1  28     sz    f     sz      113.1000     42.3000
+ 2.1  28     f     sz    sz      113.1000     42.3000
+ 2.1  28     f     sz    f       113.1000     42.3000
+ 2.1  28     sz    sz    sz      109.4700      5.0000
+ 2.1  28     sz    az    sz      109.4700      5.0000
+ 2.1  28     az    sz    sz      109.4700      5.0000
+ 2.1  28     si    si    si      109.4700      5.0000
+ 2.1  28     si    al    si      109.4700      5.0000
+ 2.1  28     al    si    si      109.4700      5.0000
+
+
+#bond-bond	cvff 
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver  Ref     I     J     K       K(b,b')
+!---- ---    ----  ----  ----     -------
+ 1.0   1     c     o     c'        0.0000
+ 1.0   1     h     c     h         0.0000
+ 1.0   1     h     c     c         0.0000
+ 1.0   1     c     c     c        28.5000
+ 1.0   1     c     c'    o'       25.0000
+ 1.0   1     h     c     c'        2.0000
+ 1.0   1     c     c     c'       28.5000
+ 1.0   1     c'    n     hn        2.0000
+ 1.0   1     c'    n     c        25.3000
+ 1.0   1     hn    n     c         2.0000
+ 1.0   1     n     c     c        25.0000
+ 1.0   1     n     c     h         2.0000
+ 1.0   1     n     c     c'       25.0000
+ 1.0   1     c     c'    n        45.9000
+ 1.0   1     o'    c'    n        10.0000
+ 1.0   1     c     o     ho        0.0000
+ 1.0   1     o     c     h         0.0000
+ 1.0   1     c     c     o        25.0000
+ 1.0   1     o     c     o        25.0000
+ 1.0   1     hn    n     hn       10.0000
+ 1.0   1     o'    c'    o         0.0000
+ 1.0   1     c     c'    o         0.0000
+ 1.0   1     c'    o     ho        0.0000
+ 1.0   1     h     c'    o         0.0000
+ 1.0   1     h     c'    o'       25.0000
+ 1.0   1     o-    c'    o-       50.0000
+ 1.0   1     c     c'    o-       50.0000
+ 1.0   1     h     c'    o-       50.0000
+ 1.0   1     c     n     c        50.0000
+ 1.0   1     h     c'    n         0.0000
+ 1.0   1     cp    cp    h       -16.0000
+ 1.0   1     cp    cp    cp       45.0000
+ 1.0   1     h     c     cp        0.0000
+ 1.0   1     c     cp    cp        0.0000
+ 1.0   1     c     c     cp       28.5000
+ 1.0   1     cp    o     ho        0.0000
+ 1.0   1     o     cp    cp       50.0000
+ 1.0   1     c     sh    hs        0.0000
+ 1.0   1     h     c     sh        0.0000
+ 1.0   1     h     c     s         0.0000
+ 1.0   1     c     c     sh        2.0000
+ 1.0   1     c     c     s         2.0000
+ 1.0   1     c     s     c         0.0000
+ 1.0   1     c     s     s         0.0000
+ 1.0   1     h     c     n3        0.0000
+ 1.0   1     hn    n3    hn        0.0000
+ 1.0   1     c     n3    c         0.0000
+ 1.0   1     c     n3    hn        0.0000
+ 1.0   1     c     c     n3        0.0000
+ 1.0   1     np    cp    np        0.0000
+ 1.0   1     cp    cp    np        0.0000
+ 1.0   1     h     cp    np        0.0000
+ 1.0   1     cp    np    cp        0.0000
+ 1.0   1     cp    np    hn        0.0000
+ 1.0   1     h     cp    c5      -16.0000
+ 1.0   1     cp    cp    c5       45.0000
+ 1.0   1     cp    c5    c5        0.0000
+ 1.0   1     c5    c5    h       -16.0000
+ 1.0   1     c5    c5    c5        0.0000
+ 1.0   1     h     c     c5        0.0000
+ 1.0   1     c     c5    c5        0.0000
+ 1.0   1     c     c     c5       28.5000
+ 1.0   1     np    c5    np        0.0000
+ 1.0   1     c5    c5    np        0.0000
+ 1.0   1     cp    c5    np        0.0000
+ 1.0   1     h     c5    np        0.0000
+ 1.0   1     c5    np    c5        0.0000
+ 1.0   1     c5    np    hn        0.0000
+ 1.0   1     c     c5    np        0.0000
+ 1.0   1     n     c'    n         0.0000
+ 1.0   1     cp    o     c         0.0000
+ 1.0   1     np    cp    n         0.0000
+ 1.0   1     cp    cp    n         0.0000
+ 1.0   1     hn    n     cp        2.0000
+ 1.0   1     n3    c     c'       25.0000
+ 1.0   1     cp    c     cp       28.5000
+ 1.0   1     c     o     c         0.0000
+ 1.0   1     h*    o*    h*      -14.5000
+ 1.0   1     p     o     c         0.0000
+ 1.0   1     p     o     p         0.0000
+ 1.0   1     o     p     o        80.0000
+ 1.0   1     o'    p     o        40.0000
+ 1.0   1     o'    p     o'       40.0000
+ 1.0   1     o-    p     o-       40.0000
+ 1.0   1     o     p     o-       40.0000
+ 1.0   1     h     p     o-        0.0000
+ 1.0   1     c5    np    c         0.0000
+ 1.0   1     np    c     o         0.0000
+ 1.0   1     np    c     h         0.0000
+ 1.0   1     np    c     c         0.0000
+ 1.0   1     c=    c'    n        45.9000
+ 2.0  19     c=1   c'    n        45.9000
+ 2.0  19     c=2   c'    n        45.9000
+ 1.0   1     c'    c=    c=       28.5000
+ 2.0  19     c'    c=1   c=       28.5000
+ 2.0  19     c'    c=2   c=       28.5000
+ 2.0  19     c'    c=    c=1      28.5000
+ 2.0  19     c'    c=1   c=1      28.5000
+ 2.0  19     c'    c=2   c=1      28.5000
+ 2.0  19     c'    c=    c=2      28.5000
+ 2.0  19     c'    c=1   c=2      28.5000
+ 2.0  19     c'    c=2   c=2      28.5000
+ 1.0   1     c     c=    c=       28.5000
+ 2.0  19     c     c=1   c=       28.5000
+ 2.0  19     c     c=2   c=       28.5000
+ 2.0  19     c     c=    c=1      28.5000
+ 2.0  19     c     c=1   c=1      28.5000
+ 2.0  19     c     c=2   c=1      28.5000
+ 2.0  19     c     c=    c=2      28.5000
+ 2.0  19     c     c=1   c=2      28.5000
+ 2.0  19     c     c=2   c=2      28.5000
+ 1.0   1     c     c=    h         0.0000
+ 2.0  19     c     c=1   h         0.0000
+ 2.0  19     c     c=2   h         0.0000
+ 1.0   1     c=    c     c=       28.5000
+ 2.0  19     c=1   c     c=       28.5000
+ 2.0  19     c=2   c     c=       28.5000
+ 2.0  19     c=1   c     c=1      28.5000
+ 2.0  19     c=1   c     c=2      28.5000
+ 2.0  19     c=2   c     c=2      28.5000
+ 1.0   1     c'    c     c=       28.5000
+ 2.0  19     c'    c     c=1      28.5000
+ 2.0  19     c'    c     c=2      28.5000
+ 1.0   1     h     c     c=        0.0000
+ 2.0  19     h     c     c=1       0.0000
+ 2.0  19     h     c     c=2       0.0000
+ 1.0   1     c=    c=    h         0.0000
+ 2.0  19     c=1   c=    h         0.0000
+ 2.0  19     c=2   c=    h         0.0000
+ 2.0  19     c=    c=1   h         0.0000
+ 2.0  19     c=1   c=1   h         0.0000
+ 2.0  19     c=2   c=1   h         0.0000
+ 2.0  19     c=    c=2   h         0.0000
+ 2.0  19     c=1   c=2   h         0.0000
+ 2.0  19     c=2   c=2   h         0.0000
+ 1.0   1     c=    c=    np        0.0000
+ 2.0  19     c=1   c=    np        0.0000
+ 2.0  19     c=2   c=    np        0.0000
+ 2.0  19     c=    c=1   np        0.0000
+ 2.0  19     c=1   c=1   np        0.0000
+ 2.0  19     c=2   c=1   np        0.0000
+ 2.0  19     c=    c=2   np        0.0000
+ 2.0  19     c=1   c=2   np        0.0000
+ 2.0  19     c=2   c=2   np        0.0000
+ 1.0   1     c=    np    c=        0.0000
+ 2.0  19     c=1   np    c=        0.0000
+ 2.0  19     c=2   np    c=        0.0000
+ 2.0  19     c=1   np    c=1       0.0000
+ 2.0  19     c=1   np    c=2       0.0000
+ 2.0  19     c=2   np    c=2       0.0000
+ 1.0   1     o'    c'    c=        0.0000
+ 2.0  19     o'    c'    c=1       0.0000
+ 2.0  19     o'    c'    c=2       0.0000
+ 1.0   1     c     c=    c'        0.0000
+ 2.0  19     c     c=1   c'        0.0000
+ 2.0  19     c     c=2   c'        0.0000
+ 1.0   1     h     c=    np        0.0000
+ 2.0  19     h     c=1   np        0.0000
+ 2.0  19     h     c=2   np        0.0000
+ 1.0   1     c     np    c=        0.0000
+ 2.0  19     c     np    c=1       0.0000
+ 2.0  19     c     np    c=2       0.0000
+ 1.0   1     cp    np    c5        0.0000
+ 1.0   1     c5    cp    np        0.0000
+ 1.0   1     c5    cp    n         0.0000
+ 1.0   1     f     c     c         0.0000
+ 1.0   1     f     c     h         0.0000
+ 1.0   1     cl    c     c         0.0000
+ 1.0   1     cl    c     h         0.0000
+ 1.0   1     br    c     c         0.0000
+ 1.0   1     br    c     h         0.0000
+ 1.0   1     f     cp    cp        0.0000
+ 1.0   1     cl    cp    cp        0.0000
+ 1.0   1     br    cp    cp        0.0000
+ 1.0   1     si    c     h        23.8000
+ 1.0   1     c     si    c        12.2000
+ 1.0   1     c     si    h         6.7000
+ 1.0   1     h     si    h        17.4000
+ 1.0   1     si    c     si       12.2000
+ 1.0   1     c     si    o        42.0000
+ 1.0   1     o     si    h        27.9000
+ 1.0   1     si    o     si       71.3000
+ 1.0   1     o     si    o        71.3000
+ 1.0   1     si    o     c        77.1000
+ 1.3   6     cs    c5    c5        0.0000
+ 1.3   6     cs    c5    h       -16.0000
+ 1.3   6     c5    cs    h       -16.0000
+ 1.3   6     cs    sp    cs        0.0000
+ 1.3   6     sp    cs    c5        0.0000
+ 1.3   6     sp    cs    h         0.0000
+ 1.8  14     h     sz    h        17.4000
+ 1.8  14     sz    oz    sz       71.3000
+ 1.8  14     oz    sz    oz       71.3000
+ 1.8  14     oz    sz    h        27.9000
+ 
+#bond-angle	cvff 
+
+> E = K * (R - R0) * (Theta - Theta0)
+
+!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
+!---- ---    ----  ----  ----     ---------- -----------
+ 1.0   1     c     o     c'       57.0000     57.0000
+ 1.0   1     h     c     h         0.0000
+ 1.0   1     h     c     c        12.6000     38.4000
+ 1.0   1     c     c     c        60.2000
+ 1.0   1     c     c'    o'       30.0000      2.0000
+ 1.0   1     h     c     c'        2.0000     38.4000
+ 1.0   1     c     c     c'       60.2000     60.2000
+ 1.0   1     c'    n     hn       23.3000      2.0000
+ 1.0   1     c'    n     c        30.0000     31.5000
+ 1.0   1     hn    n     c         2.0000     23.3000
+ 1.0   1     n     c     c        35.0000     35.0000
+ 1.0   1     n     c     h        40.0000      2.0000
+ 1.0   1     n     c     c'       35.0000     35.0000
+ 1.0   1     c     c'    n        31.5000      2.0000
+ 1.0   1     o'    c'    n         2.0000      2.0000
+ 1.0   1     c     o     ho       57.0000      0.0000
+ 1.0   1     o     c     h        64.4000      0.0000
+ 1.0   1     c     c     o         0.0000      0.0000
+ 1.0   1     o     c     o         0.0000
+ 1.0   1     hn    n     hn        2.0000
+ 1.0   1     o'    c'    o         0.0000      0.0000
+ 1.0   1     c     c'    o         0.0000      0.0000
+ 1.0   1     c'    o     ho        0.0000      0.0000
+ 1.0   1     h     c'    o         0.0000      0.0000
+ 1.0   1     h     c'    o'        2.0000     30.0000
+ 1.0   1     o-    c'    o-        0.0000
+ 1.0   1     c     c'    o-        0.0000     30.0000
+ 1.0   1     h     c'    o-        0.0000     30.0000
+ 1.0   1     c     n     c        50.0000
+ 1.0   1     h     c'    n         0.0000      0.0000
+ 1.0   1     cp    cp    h        50.0000      0.0000
+ 1.0   1     cp    cp    cp      -50.0000
+ 1.0   1     h     c     cp       12.6000     38.4000
+ 1.0   1     c     cp    cp      -50.0000    -50.0000
+ 1.0   1     c     c     cp       60.2000     60.2000
+ 1.0   1     cp    o     ho        0.0000      0.0000
+ 1.0   1     o     cp    cp        0.0000      0.0000
+ 1.0   1     c     sh    hs        0.0000      0.0000
+ 1.0   1     h     c     sh        0.0000      0.0000
+ 1.0   1     h     c     s         0.0000      0.0000
+ 1.0   1     c     c     sh       50.0000     50.0000
+ 1.0   1     c     c     s        50.0000     50.0000
+ 1.0   1     c     s     c         0.0000
+ 1.0   1     c     s     s         0.0000      0.0000
+ 1.0   1     h     c     n3        0.0000      0.0000
+ 1.0   1     hn    n3    hn        0.0000
+ 1.0   1     c     n3    c         0.0000
+ 1.0   1     c     n3    hn        0.0000      0.0000
+ 1.0   1     c     c     n3        0.0000      0.0000
+ 1.0   1     np    cp    np        0.0000
+ 1.0   1     cp    cp    np        0.0000      0.0000
+ 1.0   1     h     cp    np        0.0000     50.0000
+ 1.0   1     cp    np    cp        0.0000
+ 1.0   1     cp    np    hn        0.0000      0.0000
+ 1.0   1     h     cp    c5        0.0000     50.0000
+ 1.0   1     cp    cp    c5      -50.0000    -50.0000
+ 1.0   1     cp    c5    c5        0.0000      0.0000
+ 1.0   1     c5    c5    h        50.0000      0.0000
+ 1.0   1     c5    c5    c5        0.0000
+ 1.0   1     h     c     c5       12.6000     38.4000
+ 1.0   1     c     c5    c5      -50.0000    -50.0000
+ 1.0   1     c     c     c5       60.2000     60.2000
+ 1.0   1     np    c5    np        0.0000
+ 1.0   1     c5    c5    np        0.0000      0.0000
+ 1.0   1     cp    c5    np        0.0000      0.0000
+ 1.0   1     h     c5    np        0.0000     50.0000
+ 1.0   1     c5    np    c5        0.0000
+ 1.0   1     c5    np    hn        0.0000      0.0000
+ 1.0   1     c     c5    np        0.0000      0.0000
+ 1.0   1     n     c'    n         0.0000
+ 1.0   1     cp    o     c         0.0000      0.0000
+ 1.0   1     np    cp    n         0.0000      0.0000
+ 1.0   1     cp    cp    n         0.0000      0.0000
+ 1.0   1     hn    n     cp        2.0000     23.3000
+ 1.0   1     n3    c     c'       35.0000     35.0000
+ 1.0   1     cp    c     cp       60.2000
+ 1.0   1     c     o     c        57.0000
+ 1.0   1     h*    o*    h*       31.3000
+ 1.0   1     p     o     c         0.0000      0.0000
+ 1.0   1     p     o     p         0.0000
+ 1.0   1     o     p     o         0.0000
+ 1.0   1     o'    p     o         0.0000      0.0000
+ 1.0   1     o'    p     o'        0.0000
+ 1.0   1     o-    p     o-        0.0000
+ 1.0   1     o     p     o-        0.0000      0.0000
+ 1.0   1     h     p     o-        0.0000     60.0000
+ 1.0   1     c5    np    c         0.0000      0.0000
+ 1.0   1     np    c     o         0.0000      0.0000
+ 1.0   1     np    c     h         0.0000      0.0000
+ 1.0   1     np    c     c         0.0000      0.0000
+ 1.0   1     c=    c'    n        31.5000      2.0000
+ 2.0  19     c=1   c'    n        31.5000      2.0000
+ 2.0  19     c=2   c'    n        31.5000      2.0000
+ 1.0   1     c'    c=    c=       60.2000     60.2000
+ 2.0  19     c'    c=1   c=       60.2000     60.2000
+ 2.0  19     c'    c=2   c=       60.2000     60.2000
+ 2.0  19     c'    c=    c=1      60.2000     60.2000
+ 2.0  19     c'    c=1   c=1      60.2000     60.2000
+ 2.0  19     c'    c=2   c=1      60.2000     60.2000
+ 2.0  19     c'    c=    c=2      60.2000     60.2000
+ 2.0  19     c'    c=1   c=2      60.2000     60.2000
+ 2.0  19     c'    c=2   c=2      60.2000     60.2000
+ 1.0   1     c     c=    c=       60.2000     60.2000
+ 2.0  19     c     c=1   c=       60.2000     60.2000
+ 2.0  19     c     c=2   c=       60.2000     60.2000
+ 2.0  19     c     c=    c=1      60.2000     60.2000
+ 2.0  19     c     c=1   c=1      60.2000     60.2000
+ 2.0  19     c     c=2   c=1      60.2000     60.2000
+ 2.0  19     c     c=    c=2      60.2000     60.2000
+ 2.0  19     c     c=1   c=2      60.2000     60.2000
+ 2.0  19     c     c=2   c=2      60.2000     60.2000
+ 1.0   1     c     c=    h         0.0000     38.4000
+ 2.0  19     c     c=1   h         0.0000     38.4000
+ 2.0  19     c     c=2   h         0.0000     38.4000
+ 1.0   1     c=    c     c=       60.2000     
+ 2.0  19     c=1   c     c=       60.2000     60.2000
+ 2.0  19     c=2   c     c=       60.2000     60.2000
+ 2.0  19     c=1   c     c=1      60.2000    
+ 2.0  19     c=1   c     c=2      60.2000     60.2000
+ 2.0  19     c=2   c     c=2      60.2000  
+ 1.0   1     c'    c     c=       60.2000     60.2000
+ 2.0  19     c'    c     c=1      60.2000     60.2000
+ 2.0  19     c'    c     c=2      60.2000     60.2000
+ 1.0   1     h     c     c=       12.6000     38.4000
+ 2.0  19     h     c     c=1      12.6000     38.4000
+ 2.0  19     h     c     c=2      12.6000     38.4000
+ 1.0   1     c=    c=    h        38.4000      0.0000
+ 2.0  19     c=1   c=    h        38.4000      0.0000
+ 2.0  19     c=2   c=    h        38.4000      0.0000
+ 2.0  19     c=    c=1   h        38.4000      0.0000
+ 2.0  19     c=1   c=1   h        38.4000      0.0000
+ 2.0  19     c=2   c=1   h        38.4000      0.0000
+ 2.0  19     c=    c=2   h        38.4000      0.0000
+ 2.0  19     c=1   c=2   h        38.4000      0.0000
+ 2.0  19     c=2   c=2   h        38.4000      0.0000
+ 2.0  19     c=    c=    np        0.0000      0.0000
+ 2.0  19     c=1   c=    np        0.0000      0.0000
+ 2.0  19     c=2   c=    np        0.0000      0.0000
+ 2.0  19     c=    c=1   np        0.0000      0.0000
+ 2.0  19     c=1   c=1   np        0.0000      0.0000
+ 2.0  19     c=2   c=1   np        0.0000      0.0000
+ 1.0   1     c=    c=2   np        0.0000      0.0000
+ 2.0  19     c=1   c=2   np        0.0000      0.0000
+ 2.0  19     c=2   c=2   np        0.0000      0.0000
+ 1.0   1     c=    np    c=        0.0000
+ 2.0  19     c=1   np    c=        0.0000      0.0000
+ 2.0  19     c=2   np    c=        0.0000      0.0000 
+ 2.0  19     c=1   np    c=1       0.0000
+ 2.0  19     c=1   np    c=2       0.0000      0.0000
+ 2.0  19     c=2   np    c=2       0.0000
+ 1.0   1     o'    c'    c=        0.0000      0.0000
+ 2.0  19     o'    c'    c=1       0.0000      0.0000
+ 2.0  19     o'    c'    c=2       0.0000      0.0000
+ 1.0   1     c     c=    c'        0.0000      0.0000
+ 2.0  19     c     c=1   c'        0.0000      0.0000
+ 2.0  19     c     c=2   c'        0.0000      0.0000
+ 1.0   1     h     c=    np        0.0000     50.0000
+ 2.0  19     h     c=1   np        0.0000     50.0000
+ 2.0  19     h     c=2   np        0.0000     50.0000
+ 1.0   1     c     np    c=        0.0000      0.0000
+ 2.0  19     c     np    c=1       0.0000      0.0000
+ 2.0  19     c     np    c=2       0.0000      0.0000
+ 1.0   1     cp    np    c5        0.0000      0.0000
+ 1.0   1     c5    cp    np        0.0000      0.0000
+ 1.0   1     c5    cp    n         0.0000      0.0000
+ 1.0   1     f     c     c         0.0000      0.0000
+ 1.0   1     f     c     h         0.0000      0.0000
+ 1.0   1     cl    c     c         0.0000      0.0000
+ 1.0   1     cl    c     h         0.0000      0.0000
+ 1.0   1     br    c     c         0.0000      0.0000
+ 1.0   1     br    c     h         0.0000      0.0000
+ 1.0   1     f     cp    cp        0.0000      0.0000
+ 1.0   1     cl    cp    cp        0.0000      0.0000
+ 1.0   1     br    cp    cp        0.0000      0.0000
+ 1.0   1     si    c     h        24.5000     16.2000
+ 1.0   1     c     si    c         1.3000
+ 1.0   1     c     si    h         1.9000     -4.1000
+ 1.0   1     h     si    h         4.2000
+ 1.0   1     si    c     si       20.0000
+ 1.0   1     c     si    o       -19.0000     45.0000
+ 1.0   1     o     si    h         0.0000     -6.4000
+ 1.0   1     si    o     si       19.0000
+ 1.0   1     o     si    o        11.0000
+ 1.0   1     si    o     c        80.0000     62.0000
+ 1.3   6     cs    c5    c5        0.0000      0.0000
+ 1.3   6     cs    c5    h        50.0000      0.0000
+ 1.3   6     c5    cs    h        50.0000      0.0000
+ 1.3   6     cs    sp    cs        0.0000
+ 1.3   6     sp    cs    c5        0.0000      0.0000
+ 1.3   6     sp    cs    h         0.0000      0.0000
+ 1.8  14     h     sz    h         4.2000
+ 1.8  14     sz    oz    sz       19.0000
+ 1.8  14     oz    sz    oz       11.0000
+ 1.8  14     oz    sz    h         0.0000     -6.4000
+
+#torsion_1	cvff 
+
+> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
+
+!Ver  Ref     I     J     K     L           Kphi        n           Phi0
+!---- ---    ----  ----  ----  ----      -------      ------     -------
+ 2.3  23     *     cp    no    *         10.0000        2       180.0000
+ 1.0   1     *     cp    c'    *         10.0000        2       180.0000
+ 1.0   1     *     c     c     *          1.4225        3         0.0000
+ 1.0   1     *     c     c'    *          0.0000        0         0.0000
+ 1.0   1     *     c     n     *          0.0000        0         0.0000
+ 1.0   1     *     c     o     *          0.3900        3         0.0000
+ 1.0   1     *     c     of    *          0.3900        3         0.0000
+ 1.0   1     *     c'    n2    *          6.0000        2       180.0000
+ 1.0   1     *     cr    n2    *         13.6000        2       180.0000
+ 1.0   1     *     n     cr    *         13.6000        2       180.0000
+ 1.0   1     *     c'    o     *          4.5000        2       180.0000
+ 1.0   1     *     cp    cp    *         12.0000        2       180.0000
+ 1.0   1     *     cp    c     *          0.0000        2         0.0000
+ 1.9  17    cp     cp    c    cp          0.6750        4         0.0000
+ 1.0   1     *     ct    ct    *          0.0000        0         0.0000
+ 1.0   1     *     c     ct    *          0.0000        0         0.0000
+ 1.0   1     *     c'    ct    *          0.0000        0         0.0000
+ 1.0   1     *     o     ct    *          0.0000        0         0.0000
+ 1.0   1     *     n     ct    *          0.0000        0         0.0000
+ 1.0   1     *     s     ct    *          0.0000        0         0.0000
+ 1.0   1     *     cp    ct    *          0.0000        0         0.0000
+ 1.0   1     *     ct    nt    *          0.0000        0         0.0000
+ 1.3   5     *     c     nt    *          0.0000        0         0.0000
+ 1.3   5     *     c'    nt    *          0.0000        0         0.0000
+ 1.3   5     *     o     nt    *          0.0000        0         0.0000
+ 1.3   5     *     n     nt    *          0.0000        0         0.0000
+ 1.3   5     *     s     nt    *          0.0000        0         0.0000
+ 1.3   5     *     cp    nt    *          0.0000        0         0.0000
+ 1.0   1     *     cp    o     *          1.5000        2       180.0000
+ 1.9  16    cp     cp    o     c          1.8000        2       180.0000
+ 1.0   1     *     cp    of    *          3.5000        2       180.0000
+ 1.0   1     *     c     sh    *          0.4200        3         0.0000
+ 1.0   1     *     c     s     *          0.4200        3         0.0000
+ 1.0   1     *     s     s     *          5.5000        2         0.0000
+ 1.0   1     *     n3    c     *          0.8000        3         0.0000
+ 1.0   1     *     n2    c     *          0.0000        0         0.0000
+ 1.0   1     *     cp    np    *          4.0000        2       180.0000
+ 1.0   1     *     cp    n2    *         10.0000        2       180.0000
+ 1.0   1     *     cp    n     *         10.0000        2       180.0000
+ 1.0   1     *     p     o     *          0.7500        3         0.0000
+ 1.0   1     *     c=    np    *          4.0000        2       180.0000
+ 2.0  19     *     c=1   np    *          4.0000        2       180.0000
+ 2.0  19     *     c=2   np    *          4.0000        2       180.0000
+ 1.0   1     *     c=    c=    *         16.3000        2       180.0000
+ 2.0  19     *     c=1   c=    *         16.3000        2       180.0000
+ 2.0  19     *     c=2   c=    *         16.3000        2       180.0000
+ 2.0  19     *     c=1   c=1   *         16.3000        2       180.0000
+ 2.0  19     *     c=1   c=2   *         16.3000        2       180.0000
+ 2.0  19     *     c=2   c=2   *         16.3000        2       180.0000
+ 1.0   1     *     c=    c     *          1.2660        3         0.0000
+ 2.0  19     *     c=1   c     *          1.2660        3         0.0000
+ 2.0  19     *     c=2   c     *          1.2660        3         0.0000
+ 1.0   1     *     np    c     *          0.0000        0         0.0000
+ 1.0   1     *     c'    c=    *          1.8000        2       180.0000
+ 2.0  19     *     c'    c=1   *          1.8000        2       180.0000
+ 2.0  19     *     c'    c=2   *          1.8000        2       180.0000
+ 1.3   6     *     cs    cp    *          6.0000        2       180.0000
+ 1.3   6     cs    sp    cs    cp        12.0000        2       180.0000
+ 1.3   6     cs    sp    cs    h          3.9316        2       180.0000
+ 1.3   6     sp    cs    cp    cp         6.4517        2       180.0000
+ 1.3   6     sp    cs    cp    h          2.0000        2       180.0000
+ 1.0   1     c     c'    n     c          3.2000        2       180.0000
+ 1.0   1     c     c'    n     hn         1.2000        2       180.0000
+ 1.0   1     o'    c'    n     c          3.8000        2       180.0000
+ 1.0   1     o'    c'    n     hn         1.8000        2       180.0000
+ 1.0   1     h     c'    n     c          3.2000        2       180.0000
+ 1.0   1     h     c     si    c          0.4000        3         0.0000
+ 1.0   1     h     c     si    h          0.2800        3         0.0000
+ 1.0   1     c     si    c     si        -1.7000        3         0.0000
+ 1.0   1     h     si    c     si         1.0000        3         0.0000
+ 1.0   1     h     c     si    o         -0.1000        3         0.0000
+ 1.0   1     c     si    o     si         0.4000        3         0.0000
+ 1.0   1     h     si    o     si         1.0000        3         0.0000
+ 1.0   1     si    o     si    o          0.3000        3         0.0000
+ 1.0   1     o     si    o     c          0.1000        3         0.0000
+ 1.0   1     h     si    o     c         -0.1000        3         0.0000
+ 1.0   1     si    o     c     h          0.7000        3         0.0000
+ 1.8  14     sz    oz    sz    oz         0.3000        3         0.0000
+ 1.8  14     h     sz    oz    sz         1.0000        3         0.0000
+ 2.1  28     *     sz    oz    *          1.0000        3         0.0000
+ 2.1  28     *     sz    f     *          1.0000        3         0.0000
+ 2.1  28     *     sz    sz    *          1.0000        3         0.0000
+
+ 
+#angle-angle-torsion_1	cvff 
+
+>  E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
+!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
+!---- ---    ----  ----  ----  ----    --------------
+ 1.0   1     *     c     c     *        -10.5000
+ 1.0   1     *     c     c'    *          0.0000
+ 1.0   1     *     c     n     *          0.0000
+ 1.0   1     *     c     o     *          0.0000
+ 1.0   1     *     c     of    *          0.0000
+ 1.0   1     *     c'    n2    *          0.0000
+ 1.0   1     *     cr    n2    *          0.0000
+ 1.0   1     *     n     cr    *          0.0000
+ 1.0   1     *     c'    o     *          0.0000
+ 1.0   1     *     cp    cp    *         -8.5000
+ 1.0   1     *     cp    c     *          0.0000
+ 1.0   1     *     ct    ct    *          0.0000
+ 1.0   1     *     c     ct    *          0.0000
+ 1.0   1     *     c'    ct    *          0.0000
+ 1.0   1     *     o     ct    *          0.0000
+ 1.0   1     *     n     ct    *          0.0000
+ 1.0   1     *     s     ct    *          0.0000
+ 1.0   1     *     cp    ct    *          0.0000
+ 1.0   1     *     ct    nt    *          0.0000
+ 1.0   1     *     cp    o     *          0.0000
+ 1.0   1     *     cp    of    *          0.0000
+ 1.0   1     *     c     sh    *        -10.5000
+ 1.0   1     *     c     s     *        -10.5000
+ 1.0   1     *     s     s     *          0.0000
+ 1.0   1     *     n3    c     *        -10.5000
+ 1.0   1     *     n2    c     *          0.0000
+ 1.0   1     *     cp    np    *          0.0000
+ 1.0   1     *     cp    n2    *          0.0000
+ 1.0   1     *     cp    n     *          0.0000
+ 1.0   1     *     cp    c'    *          0.0000
+ 1.0   1     *     p     o     *          0.0000
+ 1.0   1     *     c=    np    *          0.0000
+ 2.0  19     *     c=1   np    *          0.0000
+ 2.0  19     *     c=2   np    *          0.0000
+ 1.0   1     *     c=    c=    *          0.0000
+ 2.0  19     *     c=1   c=    *          0.0000
+ 2.0  19     *     c=2   c=    *          0.0000
+ 2.0  19     *     c=1   c=1   *          0.0000
+ 2.0  19     *     c=1   c=2   *          0.0000
+ 2.0  19     *     c=2   c=2   *          0.0000
+ 1.0   1     *     c=    c     *          0.0000
+ 2.0  19     *     c=1   c     *          0.0000
+ 2.0  19     *     c=2   c     *          0.0000
+ 1.0   1     *     np    c     *          0.0000
+ 1.0   1     *     c'    c=    *          0.0000
+ 2.0  19     *     c'    c=1   *          0.0000
+ 2.0  19     *     c'    c=2   *          0.0000
+ 1.3   6     *     cs    cp    *         -8.5000
+ 1.3   6     cs    sp    cs    cp        -8.5000
+ 1.3   6     cs    sp    cs    h         -8.5000
+ 1.3   6     sp    cs    cp    cp        -8.5000
+ 1.3   6     sp    cs    cp    h         -8.5000
+ 1.0   1     c     c'    n     c         -8.0000
+ 1.0   1     c     c'    n     hn       -12.0000
+ 1.0   1     o'    c'    n     c         -8.0000
+ 1.0   1     o'    c'    n     hn       -12.0000
+ 1.0   1     h     c'    n     c         -8.0000
+ 1.0   1     h     c     si    c          0.0000
+ 1.0   1     h     c     si    h          0.0000
+ 1.0   1     c     si    c     si         0.0000
+ 1.0   1     h     si    c     si         0.0000
+ 1.0   1     h     c     si    o          0.0000
+ 1.0   1     c     si    o     si         0.0000
+ 1.0   1     h     si    o     si         0.0000
+ 1.0   1     si    o     si    o          0.0000
+ 1.0   1     o     si    o     c          0.0000
+ 1.0   1     h     si    o     c          0.0000
+ 1.0   1     si    o     c     h          0.0000
+ 1.8  14     sz    oz    sz    oz         0.0000
+ 1.8  14     h     sz    oz    sz         0.0000
+
+#out_of_plane	cvff 
+
+> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
+
+!Ver  Ref     I     J     K     L           Kchi        n           Chi0
+!---- ---    ----  ----  ----  ----      -------      ------     -------
+ 2.3  23     c'    cp    cp    cp        10.0000        2       180.0000
+ 2.3  23     cp    c'    o'    o'        10.0000        2       180.0000
+ 2.3  23     cp    no    o'    o'        10.0000        2       180.0000
+ 2.3  23     cp    cp    cp    no        10.0000        2       180.0000
+ 1.0   1     c     c'    n     o'        10.0000        2       180.0000
+ 1.0   1     c'    n     c     hn         0.0500        2       180.0000
+ 1.0   1     c     c'    n2    o'        10.0000        2       180.0000
+ 1.0   1     h     c'    n2    o'        10.0000        2       180.0000
+ 1.0   1     hn    n2    c'    hn         0.0500        2       180.0000
+ 1.0   1     c     c'    o'    o'        11.6000        2       180.0000
+ 1.0   1     h     c'    o'    o'        11.6000        2       180.0000
+ 1.0   1     c'    n     c     c          0.0500        2       180.0000
+ 1.0   1     h     c'    o'    n          0.0500        2       180.0000
+ 1.0   1     cp    cp    cp    h          0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    c          0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    cp         0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    o'         0.0000        2       180.0000
+ 1.0   1     cp    cp    h     np         0.3700        2       180.0000
+ 1.0   1     h     cp    np    np         0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    np         0.3700        2       180.0000
+ 1.0   1     n2    cp    np    np         0.3700        2       180.0000
+ 1.0   1     cp    n2    hn    hn         0.0000        2       180.0000
+ 1.0   1     n     c'    n2    n2        10.0000        2       180.0000
+ 1.0   1     hn    np    cp    cp         0.3700        2       180.0000
+ 1.0   1     c     cp    cp    np         0.3700        2       180.0000
+ 1.0   1     n2    cp    cp    np         0.3700        2       180.0000
+ 1.0   1     c=    c'    n2    o'        10.0000        2       180.0000
+ 1.0   1     c     c=    c'    c=        11.1000        2       180.0000
+ 1.0   1     h     c=    np    c=        11.1000        2       180.0000
+ 1.0   1     h     c=    c     c=        11.1000        2       180.0000
+ 1.0   1     c     np    cp    cp         0.3700        2       180.0000
+ 1.0   1     cp    cp    np    np         0.3700        2       180.0000
+ 1.3   6     sp    cs    cp    h          2.9998        2       180.0000
+ 1.3   6     cp    cp    cs    h          0.3700        2       180.0000
+ 1.3   7     h     c'    s'    h          7.5300        2       180.0000
+ 1.3   7     c     c'    c     s'         7.5300        2       180.0000
+
+#out_of_plane-out_of_plane	cvff 
+
+> E = Koo * Chi * Chi'
+
+!Ver  Ref     I     J     K     L           Koo 
+!---- ---    ----  ----  ----  ----      -------
+ 1.0   1     c     c'    n     o'         0.0100
+ 1.0   1     c'    n     c     hn         0.0100
+ 1.0   1     c     c'    n2    o'         0.0100
+ 1.0   1     h     c'    n2    o'         0.0100
+ 1.0   1     hn    n2    c'    hn         0.0100
+ 1.0   1     c     c'    o'    o'         0.0000
+ 1.0   1     h     c'    o'    o'         0.0000
+ 1.0   1     c'    n     c     c          0.0000
+ 1.0   1     h     c'    o'    n          0.0000
+ 1.0   1     cp    cp    cp    h          0.0000
+ 1.0   1     cp    cp    cp    c          0.0000
+ 1.0   1     cp    cp    cp    cp         0.0000
+ 1.0   1     cp    cp    cp    o'         0.0000
+ 1.0   1     cp    cp    h     np         0.0000
+ 1.0   1     h     cp    np    np         0.0000
+ 1.0   1     cp    cp    cp    np         0.0000
+ 1.0   1     n2    cp    np    np         0.0000
+ 1.0   1     cp    n2    hn    hn         0.0000
+ 1.0   1     n     c'    n2    n2         0.0100
+ 1.0   1     hn    np    cp    cp         0.0000
+ 1.0   1     c     cp    cp    np         0.0000
+ 1.0   1     n2    cp    cp    np         0.0000
+ 1.0   1     c=    c'    n2    o'         0.0100
+ 1.0   1     c     c=    c'    c=         0.0000
+ 1.0   1     h     c=    np    c=         0.0000
+ 1.0   1     h     c=    c     c=         0.0000
+ 1.0   1     c     np    cp    cp         0.0000
+ 1.0   1     cp    cp    np    np         0.0000
+ 1.3   6     sp    cs    cp    h          0.0000
+ 1.3   6     cp    cp    cs    h          0.0000
+
+#angle-angle	cvff 
+
+> E = K * (Theta - Theta0) * (Theta' - Theta0')
+
+!                   J'    I'    K'
+!Ver  Ref     I     J     K                 K
+!---- ---    ----  ----  ----  ----      -------
+ 1.0   1     c     c     c     c         -7.9000
+ 1.0   1     h     c     h     h          0.0000
+ 1.0   1     h     c     h     c          0.0000
+ 1.0   1     h     c     c     h         -7.9000
+ 1.0   1     h     c     c     c         -7.9000
+ 1.0   1     c     c     h     c          0.0000
+ 1.0   1     h     c     h     c'         0.0000
+ 1.0   1     h     c     c'    h         -7.5000
+ 1.0   1     c'    n     hn    c          0.0000
+ 1.0   1     c'    n     c     hn        -7.5000
+ 1.0   1     c     n     c'    hn         0.0000
+ 1.0   1     c     c     n     h         -7.9000
+ 1.0   1     c     c     h     n         -7.9000
+ 1.0   1     h     c     c     n         -7.9000
+ 1.0   1     c     c     c'    h         -7.9000
+ 1.0   1     c     c     h     c'         0.0000
+ 1.0   1     c'    c     c     h         -7.9000
+ 1.0   1     n     c     h     c'        -7.9000
+ 1.0   1     n     c     c'    h         -7.9000
+ 1.0   1     c'    c     n     h         -7.9000
+ 1.0   1     n     c     c     c'        -7.9000
+ 1.0   1     n     c     c'    c         -7.9000
+ 1.0   1     c     c     n     c'        -7.9000
+ 1.0   1     c     c'    o'    n          0.0000
+ 1.0   1     c     c'    n     o'        -7.5000
+ 1.0   1     n     c'    c     o'         0.0000
+ 1.0   1     h     c     n     h         -7.5000
+ 1.0   1     h     c     h     n          0.0000
+ 1.0   1     h     c     o     h          0.0000
+ 1.0   1     h     c     h     o          0.0000
+ 1.0   1     h     c     c     o          0.0000
+ 1.0   1     h     c     o     c          0.0000
+ 1.0   1     c     c     h     o          0.0000
+ 1.0   1     c     c     c     o          0.0000
+ 1.0   1     c     c     o     c          0.0000
+ 1.0   1     hn    n     c'    hn         0.0000
+ 1.0   1     hn    n     hn    c'         0.0000
+ 1.0   1     c     c'    o'    o          0.0000
+ 1.0   1     c     c'    o     o'         0.0000
+ 1.0   1     o     c'    c     o'         0.0000
+ 1.0   1     o'    c'    h     o          0.0000
+ 1.0   1     h     c'    o'    o          0.0000
+ 1.0   1     h     c'    o     o'         0.0000
+ 1.0   1     h     c'    o-    o-         0.0000
+ 1.0   1     o-    c'    h     o-         0.0000
+ 1.0   1     c     c'    o-    o-         0.0000
+ 1.0   1     o-    c'    c     o-         0.0000
+ 1.0   1     c'    n     c     c         10.0000
+ 1.0   1     c     n     c'    c         10.0000
+ 1.0   1     h     c'    o'    n          0.0000
+ 1.0   1     o'    c'    n     h          0.0000
+ 1.0   1     o'    c'    h     n          0.0000
+ 1.0   1     cp    cp    h     cp        14.0000
+ 1.0   1     cp    cp    cp    h         10.0000
+ 1.0   1     cp    c     h     h          0.0000
+ 1.0   1     h     c     cp    h         -7.9000
+ 1.0   1     cp    cp    c     cp         0.0000
+ 1.0   1     c     cp    cp    cp         0.0000
+ 1.0   1     cp    c     c     h         -7.9000
+ 1.0   1     h     c     cp    c         -7.9000
+ 1.0   1     cp    c     h     c          0.0000
+ 1.0   1     cp    cp    cp    o          0.0000
+ 1.0   1     cp    cp    o     cp         0.0000
+ 1.0   1     h     c     s     h        -10.0000
+ 1.0   1     h     c     sh    h        -10.0000
+ 1.0   1     s     c     h     h          0.0000
+ 1.0   1     sh    c     h     h          0.0000
+ 1.0   1     h     c     s     c          0.0000
+ 1.0   1     h     c     sh    c          0.0000
+ 1.0   1     c     c     h     s          0.0000
+ 1.0   1     c     c     h     sh         0.0000
+ 1.0   1     h     c     c     s          0.0000
+ 1.0   1     h     c     c     sh         0.0000
+ 1.0   1     c     c     h     n3         0.0000
+ 1.0   1     hn    n3    hn    hn         0.0000
+ 1.0   1     c     c     n3    h          0.0000
+ 1.0   1     h     c     c     n3         0.0000
+ 1.0   1     h     c     h     n3         0.0000
+ 1.0   1     h     c     n3    h          0.0000
+ 1.0   1     c     n3    c     hn         0.0000
+ 1.0   1     c     n3    hn    c          0.0000
+ 1.0   1     c     n     hn    hn         0.0000
+ 1.0   1     hn    n     c     hn         0.0000
+ 1.0   1     c     n3    hn    hn         0.0000
+ 1.0   1     hn    n3    c     hn         0.0000
+ 1.0   1     c     n3    c     c          0.0000
+ 1.0   1     h     cp    cp    np         0.0000
+ 1.0   1     h     cp    np    cp         0.0000
+ 1.0   1     cp    cp    h     np         0.0000
+ 1.0   1     np    cp    h     np         0.0000
+ 1.0   1     np    cp    np    h          0.0000
+ 1.0   1     cp    np    hn    cp         0.0000
+ 1.0   1     cp    np    cp    hn         0.0000
+ 1.0   1     cp    cp    h     c5         0.0000
+ 1.0   1     h     cp    cp    c5         0.0000
+ 1.0   1     h     cp    c5    cp         0.0000
+ 1.0   1     c5    c5    c5    cp         0.0000
+ 1.0   1     c5    c5    cp    c5         0.0000
+ 1.0   1     np    c5    cp    c5         0.0000
+ 1.0   1     cp    c5    np    c5         0.0000
+ 1.0   1     cp    c5    c5    np         0.0000
+ 1.0   1     hn    np    c5    c5         0.0000
+ 1.0   1     c5    np    hn    c5         0.0000
+ 1.0   1     h     c5    np    c5         0.0000
+ 1.0   1     np    c5    h     c5         0.0000
+ 1.0   1     h     c5    c5    np         0.0000
+ 1.0   1     h     c5    c5    c5         0.0000
+ 1.0   1     c5    c5    h     c5         0.0000
+ 1.0   1     h     c     c     c5         0.0000
+ 1.0   1     h     c     c5    c          0.0000
+ 1.0   1     c     c     h     c5         0.0000
+ 1.0   1     h     c     c5    h          0.0000
+ 1.0   1     h     c     h     c5         0.0000
+ 1.0   1     c5    c5    c     c5         0.0000
+ 1.0   1     c     c5    c5    c5         0.0000
+ 1.0   1     np    c5    c     c5         0.0000
+ 1.0   1     c     c5    np    c5         0.0000
+ 1.0   1     c     c5    c5    np         0.0000
+ 1.0   1     h     c5    np    np         0.0000
+ 1.0   1     np    c5    h     np         0.0000
+ 1.0   1     n     c'    n     n          0.0000
+ 1.0   1     np    cp    np    n          0.0000
+ 1.0   1     np    cp    n     np        -8.0000
+ 1.0   1     cp    n     hn    hn         0.0000
+ 1.0   1     hn    n     cp    hn        -8.0000
+ 1.0   1     c     c     n3    c'        -7.9000
+ 1.0   1     c     c     c'    n3        -7.9000
+ 1.0   1     c'    c     c     n3        -7.9000
+ 1.0   1     h     c     n3    c'        -7.9000
+ 1.0   1     h     c     c'    n3        -7.9000
+ 1.0   1     c'    c     h     n3        -7.9000
+ 1.0   1     n     cp    np    cp         0.0000
+ 1.0   1     n     cp    cp    np         0.0000
+ 1.0   1     cp    cp    n     np         0.0000
+ 1.0   1     h     c     cp    cp         0.0000
+ 1.0   1     cp    c     h     cp         0.0000
+ 1.0   1     o'    c'    n     c=         0.0000
+ 1.0   1     o'    c'    c=    n          0.0000
+ 1.0   1     n     c'    o'    c=         0.0000
+ 1.0   1     c     c=    c'    c=         0.0000
+ 1.0   1     c'    c=    c     c=         0.0000
+ 1.0   1     c     c=    c=    c'         0.0000
+ 1.0   1     h     c     c=    c=         0.0000
+ 1.0   1     h     c     c=    h          0.0000
+ 1.0   1     c=    c     h     c=         0.0000
+ 1.0   1     h     c     h     c=         0.0000
+ 1.0   1     h     c=    c=    np         0.0000
+ 1.0   1     np    c=    h     c=         0.0000
+ 1.0   1     h     c=    np    c=         0.0000
+ 1.0   1     h     c=    c     c=         0.0000
+ 1.0   1     h     c=    c=    c          0.0000
+ 1.0   1     c     c=    h     c=         0.0000
+ 1.0   1     c     np    c=    c=         0.0000
+ 1.0   1     c=    np    c     c=         0.0000
+ 1.0   1     h     c     n     c=         0.0000
+ 1.0   1     c=    c     h     n          0.0000
+ 1.0   1     c'    c     n     c=         0.0000
+ 1.0   1     h     c     c=    n          0.0000
+ 1.0   1     c'    c     c=    n          0.0000
+ 1.0   1     c=    c     c'    n          0.0000
+ 1.0   1     c'    c     h     c=         0.0000
+ 1.0   1     h     c     c=    c'         0.0000
+ 1.0   1     h     c     c'    c=         0.0000
+ 1.0   1     c     c     np    o          0.0000
+ 1.0   1     h     c     np    c          0.0000
+ 1.0   1     o     c     c     np         0.0000
+ 1.0   1     h     c     c     np         0.0000
+ 1.0   1     h     c     np    o          0.0000
+ 1.0   1     c     c     o     np         0.0000
+ 1.0   1     h     c     o     np         0.0000
+ 1.0   1     c     c     h     np         0.0000
+ 1.0   1     o     c     h     np         0.0000
+ 1.0   1     c5    np    c     c5         0.0000
+ 1.0   1     c     np    c5    c5         0.0000
+ 1.0   1     np    c5    c5    c5         0.0000
+ 1.0   1     np    c5    np    c5         0.0000
+ 1.0   1     n     cp    np    c5         0.0000
+ 1.0   1     np    cp    n     c5         0.0000
+ 1.0   1     n     cp    c5    np         0.0000
+ 1.0   1     np    c5    c5    np         0.0000
+ 1.0   1     o-    p     o     o-         0.0000
+ 1.0   1     o     p     o-    o-         0.0000
+ 1.0   1     o-    p     o-    o-         0.0000
+ 1.0   1     h     p     o-    o-        30.0000
+ 1.0   1     o-    p     h     o-        30.0000
+ 1.0   1     o'    p     o     o          0.0000
+ 1.0   1     o'    p     o     o'         0.0000
+ 1.0   1     o     p     o'    o          0.0000
+ 1.0   1     o'    p     o'    o          0.0000
+
+
+
+#morse_bond     cvff_auto                                  
+
+> E = D * (1 - exp(-ALPHA*(R - R0)))^2                      
+
+!Ver  Ref     I     J          R0         D           ALPHA 
+!---- ---    ----  ----     -------    --------      -------
+ 2.0  18     c3m_   c3m_      1.5100     88.0000      1.9150
+ 2.0  18     c3m_   c4m_      1.5260     88.0000      1.9150
+ 2.0  18     c3m_   c_        1.5260     88.0000      1.9150
+ 2.0  18     c3m_   c'_       1.5200     76.0000      1.9300
+ 2.0  18     c3m_   cp_       1.5100     76.0000      1.9300
+ 2.0  18     c3m_   c=_       1.5000     80.7000      2.0000
+ 2.0  18     c3m_   c=_1      1.5000     80.7000      2.0000
+ 2.0  18     c3m_   c=_2      1.5000     80.7000      2.0000
+ 2.0  18     c3m_   c=_3      1.5000     80.7000      2.0000
+ 2.0  18     c3m_   ct_       1.4000     85.0000      2.0000
+ 2.0  18     c3m_   na_       1.4700     68.0000      2.2900
+ 2.0  18     c3m_   n3m_      1.4850     68.0000      2.2900
+ 2.0  18     c3m_   n4m_      1.4700     68.0000      2.2900
+ 2.0  18     c3m_   n_        1.4600     72.0000      2.2900
+ 2.0  18     c3m_   np_       1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_       1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_1      1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_2      1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_3      1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n+_       1.4620     67.7209      2.0000
+ 2.0  18     c3m_   o_        1.4250     68.3000      2.0000
+ 2.0  18     c3m_   o'_       1.3800     79.7371      2.0000
+ 2.0  18     c3m_   o3e_      1.4340     68.3000      2.0000
+ 2.0  18     c3m_   o4e_      1.4250     68.3000      2.0000
+ 2.0  18     c3m_   op_       1.3800     86.6371      2.0000
+ 2.0  18     c3m_   s_        1.8000     57.0000      2.0000
+ 2.0  18     c3m_   sp_       1.7700     60.6331      2.0000
+ 2.0  18     c3m_   s'_       1.7700     64.3331      2.0000
+ 2.0  18     c3m_   s3e_      1.8000     57.0000      2.0000
+ 2.0  18     c3m_   s4e_      1.8000     57.0000      2.0000
+ 2.0  18     c3m_   h_        1.1050    108.6000      1.7710
+ 2.0  18     c3m_   p_        1.7500     62.2836      2.0000
+ 2.0  18     c3m_   f_        1.3630    124.0000      2.0000
+ 2.0  18     c3m_   cl_       1.7610     78.5000      2.0000
+ 2.0  18     c3m_   br_       1.9200     55.9000      2.0000
+ 2.0  18     c3m_   si_       1.8090     59.5000      2.0000
+ 2.0  18     c3m_   i_        2.1200     50.0000      2.0000
+ 2.0  18     c4m_   c4m_      1.5520     88.0000      1.9150
+ 2.0  18     c4m_   c_        1.5260     88.0000      1.9150
+ 2.0  18     c4m_   c'_       1.5200     76.0000      1.9300
+ 2.0  18     c4m_   cp_       1.5100     76.0000      1.9300
+ 2.0  18     c4m_   c=_       1.5000     80.7000      2.0000
+ 2.0  18     c4m_   c=_1      1.5000     80.7000      2.0000
+ 2.0  18     c4m_   c=_2      1.5000     80.7000      2.0000
+ 2.0  18     c4m_   c=_3      1.5000     80.7000      2.0000
+ 2.0  18     c4m_   ct_       1.4000     85.0000      2.0000
+ 2.0  18     c4m_   na_       1.4700     68.0000      2.2900
+ 2.0  18     c4m_   n3m_      1.4700     68.0000      2.2900
+ 2.0  18     c4m_   n4m_      1.4670     68.0000      2.2900
+ 2.0  18     c4m_   n_        1.4600     72.0000      2.2900
+ 2.0  18     c4m_   np_       1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_       1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_1      1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_2      1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_3      1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n+_       1.4620     67.7209      2.0000
+ 2.0  18     c4m_   o_        1.4250     68.3000      2.0000
+ 2.0  18     c4m_   o'_       1.3800     79.7371      2.0000
+ 2.0  18     c4m_   o3e_      1.4250     68.3000      2.0000
+ 2.0  18     c4m_   o4e_      1.4462     68.3000      2.0000
+ 2.0  18     c4m_   op_       1.3800     86.6371      2.0000
+ 2.0  18     c4m_   s_        1.8000     57.0000      2.0000
+ 2.0  18     c4m_   sp_       1.7700     60.6331      2.0000
+ 2.0  18     c4m_   s'_       1.7700     64.3331      2.0000
+ 2.0  18     c4m_   s3e_      1.8000     57.0000      2.0000
+ 2.0  18     c4m_   s4e_      1.8470     57.0000      2.0000
+ 2.0  18     c4m_   h_        1.1050    108.6000      1.7710
+ 2.0  18     c4m_   p_        1.7500     62.2836      2.0000
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+ 2.0  18     cl_    br_       2.1320     52.2969      2.0000
+ 2.0  18     cl_    i_        2.3180     47.3349      2.0000
+ 2.0  18     cl_    si_       2.0870     51.9937      2.0000
+ 2.0  18     br_    br_       2.290      46.336       1.9469
+ 2.0  18     br_    i_        2.4660     41.4039      2.0000
+ 2.0  18     br_    si_       2.2350     45.0580      2.0000
+ 2.0  18     i_     i_        2.662      36.46        1.8383
+ 2.0  18     i_     si_       2.4210     39.7416      2.0000
+ 2.0  18     si_    si_       3.0900     36.0000      2.0000
+
+#quadratic_bond    cvff_auto
+
+> E = K2 * (R - R0)^2
+
+!Ver  Ref     I     J          R0         K2
+!---- ---    ----  ----     -------    --------
+ 2.0  18     c3m_   c3m_      1.5100    322.7158
+ 2.0  18     c3m_   c4m_      1.5260    322.7158
+ 2.0  18     c3m_   c_        1.5260    322.7158
+ 2.0  18     c3m_   c'_       1.5200    283.0924
+ 2.0  18     c3m_   cp_       1.5100    283.0924
+ 2.0  18     c3m_   c=_       1.5000    322.8000
+ 2.0  18     c3m_   c=_1      1.5000    322.8000
+ 2.0  18     c3m_   c=_2      1.5000    322.8000
+ 2.0  18     c3m_   c=_3      1.5000    322.8000
+ 2.0  18     c3m_   ct_       1.4000    340.0000
+ 2.0  18     c3m_   na_       1.4700    356.5988
+ 2.0  18     c3m_   n3m_      1.4850    356.5988
+ 2.0  18     c3m_   n4m_      1.4700    356.5988
+ 2.0  18     c3m_   n_        1.4600    377.5752
+ 2.0  18     c3m_   np_       1.4750    336.8000
+ 2.0  18     c3m_   n=_       1.4750    336.8000
+ 2.0  18     c3m_   n=_1      1.4750    336.8000
+ 2.0  18     c3m_   n=_2      1.4750    336.8000
+ 2.0  18     c3m_   n=_3      1.4750    336.8000
+ 2.0  18     c3m_   n+_       1.4620    270.8836
+ 2.0  18     c3m_   o_        1.4250    273.2000
+ 2.0  18     c3m_   o'_       1.3800    318.9484
+ 2.0  18     c3m_   o3e_      1.4340    273.2000
+ 2.0  18     c3m_   o4e_      1.4250    273.2000
+ 2.0  18     c3m_   op_       1.3800    346.5484
+ 2.0  18     c3m_   s_        1.8000    228.0000
+ 2.0  18     c3m_   sp_       1.7700    242.5324
+ 2.0  18     c3m_   s'_       1.7700    257.3324
+ 2.0  18     c3m_   s3e_      1.8000    228.0000
+ 2.0  18     c3m_   s4e_      1.8000    228.0000
+ 2.0  18     c3m_   h_        1.1050    340.6175
+ 2.0  18     c3m_   p_        1.7500    249.1344
+ 2.0  18     c3m_   f_        1.3630    496.0000
+ 2.0  18     c3m_   cl_       1.7610    314.0000
+ 2.0  18     c3m_   br_       1.9200    223.6000
+ 2.0  18     c3m_   si_       1.8090    238.0000
+ 2.0  18     c3m_   i_        2.1200    200.0000
+ 2.0  18     c4m_   c4m_      1.5520    322.7158
+ 2.0  18     c4m_   c_        1.5260    322.7158
+ 2.0  18     c4m_   c'_       1.5200    283.0924
+ 2.0  18     c4m_   cp_       1.5100    283.0924
+ 2.0  18     c4m_   c=_       1.5000    322.8000
+ 2.0  18     c4m_   c=_1      1.5000    322.8000
+ 2.0  18     c4m_   c=_2      1.5000    322.8000
+ 2.0  18     c4m_   c=_3      1.5000    322.8000
+ 2.0  18     c4m_   ct_       1.4000    340.0000
+ 2.0  18     c4m_   na_       1.4700    356.5988
+ 2.0  18     c4m_   n3m_      1.4700    356.5988
+ 2.0  18     c4m_   n4m_      1.4670    356.5988
+ 2.0  18     c4m_   n_        1.4600    377.5752
+ 2.0  18     c4m_   np_       1.4750    336.8000
+ 2.0  18     c4m_   n=_       1.4750    336.8000
+ 2.0  18     c4m_   n=_1      1.4750    336.8000
+ 2.0  18     c4m_   n=_2      1.4750    336.8000
+ 2.0  18     c4m_   n=_3      1.4750    336.8000
+ 2.0  18     c4m_   n+_       1.4620    270.8836
+ 2.0  18     c4m_   o_        1.4250    273.2000
+ 2.0  18     c4m_   o'_       1.3800    318.9484
+ 2.0  18     c4m_   o3e_      1.4250    273.2000
+ 2.0  18     c4m_   o4e_      1.4462    273.2000
+ 2.0  18     c4m_   op_       1.3800    346.5484
+ 2.0  18     c4m_   s_        1.8000    228.0000
+ 2.0  18     c4m_   sp_       1.7700    242.5324
+ 2.0  18     c4m_   s'_       1.7700    257.3324
+ 2.0  18     c4m_   s3e_      1.8000    228.0000
+ 2.0  18     c4m_   s4e_      1.8470    228.0000
+ 2.0  18     c4m_   h_        1.1050    340.6175
+ 2.0  18     c4m_   p_        1.7500    249.1344
+ 2.0  18     c4m_   f_        1.3630    496.0000
+ 2.0  18     c4m_   cl_       1.7610    314.0000
+ 2.0  18     c4m_   br_       1.9200    223.6000
+ 2.0  18     c4m_   si_       1.8090    238.0000
+ 2.0  18     c4m_   i_        2.1200    200.0000
+ 2.0  18     c_     n3m_      1.4700    356.5988
+ 2.0  18     c_     n4m_      1.4700    356.5988
+ 2.0  18     c'_    n3m_      1.4460    272.0000
+ 2.0  18     c'_    n4m_      1.4000    332.0000
+ 2.0  18     c'_    s3e_      1.7700    175.0035
+ 2.0  18     c'_    s4e_      1.7700    175.0035
+ 2.0  18     cp_    n3m_      1.4200    280.0000
+ 2.0  18     cp_    n4m_      1.4200    280.0000
+ 2.0  18     cp_    s3e       1.7300    228.0000
+ 2.0  18     cp_    s4e       1.7300    228.0000
+ 2.0  18     c=_    n3m_      1.4370    273.7168
+ 2.0  18     c=_    n4m_      1.4370    273.7168
+ 2.0  18     c=_1   n3m_      1.4370    273.7168
+ 2.0  18     c=_1   n4m_      1.4370    273.7168
+ 2.0  18     c=_2   n3m_      1.4370    273.7168
+ 2.0  18     c=_2   n4m_      1.4370    273.7168
+ 2.0  18     c=_3   n3m_      1.4370    273.7168
+ 2.0  18     c=_3   n4m_      1.4370    273.7168
+ 2.0  18     c=_    s3e_      1.7750    254.9440
+ 2.0  18     c=_    s4e_      1.7750    254.9440
+ 2.0  18     c=_1   s3e_      1.7750    254.9440
+ 2.0  18     c=_1   s4e_      1.7750    254.9440
+ 2.0  18     c=_2   s3e_      1.7750    254.9440
+ 2.0  18     c=_2   s4e_      1.7750    254.9440
+ 2.0  18     c=_3   s3e_      1.7750    254.9440
+ 2.0  18     c=_3   s4e_      1.7750    254.9440
+ 2.0  18     ct_    n3m_      1.3820    286.8096
+ 2.0  18     ct_    n4m_      1.3820    286.8096
+ 2.0  18     ct_    s3e_      1.7200    271.4328
+ 2.0  18     ct_    s4e_      1.7200    271.4328
+ 2.0  18     na_    n3m_      1.3940    220.8000
+ 2.0  18     na_    n4m_      1.3940    220.8000
+ 2.0  18     na_    s3e_      1.7320    206.9404
+ 2.0  18     na_    s4e_      1.7320    206.9404
+ 2.0  18     n3m_   n3m_      1.3940    220.8000
+ 2.0  18     n3m_   n4m_      1.3940    220.8000
+ 2.0  18     n3m_   n_        1.3670    221.6968
+ 2.0  18     n3m_   np_       1.3670    274.4968
+ 2.0  18     n3m_   n=_       1.3670    274.4968
+ 2.0  18     n3m_   n=_1      1.3670    274.4968
+ 2.0  18     n3m_   n=_2      1.3670    274.4968
+ 2.0  18     n3m_   n=_3      1.3670    274.4968
+ 2.0  18     n3m_   n+_       1.3940    211.1592
+ 2.0  18     n3m_   o_        1.3250    301.3500
+ 2.0  18     n3m_   op_       1.3120    274.1760
+ 2.0  18     n3m_   o'_       1.3120    246.5760
+ 2.0  18     n3m_   s_        1.7320    206.9404
+ 2.0  18     n3m_   sp_       1.7020    190.9752
+ 2.0  18     n3m_   s'_       1.7020    205.7752
+ 2.0  18     n3m_   s3e_      1.7320    206.9404
+ 2.0  18     n3m_   s4e_      1.7320    206.9404
+ 2.0  18     n3m_   p_        1.6820    210.5400
+ 2.0  18     n3m_   h_        1.0260    457.4592
+ 2.0  18     n3m_   f_        1.3520    200.9852
+ 2.0  18     n3m_   cl_       1.6890    226.4260
+ 2.0  18     n3m_   br_       1.8370    203.8340
+ 2.0  18     n3m_   i_        2.0230    184.0104
+ 2.0  18     n3m_   si_       1.7920    204.4236
+ 2.0  18     n4m_   n4m_      1.3940    220.8000
+ 2.0  18     n4m_   n_        1.3670    221.6968
+ 2.0  18     n4m_   np_       1.3670    274.4968
+ 2.0  18     n4m_   n=_       1.3670    274.4968
+ 2.0  18     n4m_   n=_1      1.3670    274.4968
+ 2.0  18     n4m_   n=_2      1.3670    274.4968
+ 2.0  18     n4m_   n=_3      1.3670    274.4968
+ 2.0  18     n4m_   n+_       1.3940    211.1592
+ 2.0  18     n4m_   o_        1.3250    301.3500
+ 2.0  18     n4m_   op_       1.3120    274.1760
+ 2.0  18     n4m_   o'_       1.3120    246.5760
+ 2.0  18     n4m_   s_        1.7320    206.9404
+ 2.0  18     n4m_   sp_       1.7020    190.9752
+ 2.0  18     n4m_   s'_       1.7020    205.7752
+ 2.0  18     n4m_   s3e_      1.7320    206.9404
+ 2.0  18     n4m_   s4e_      1.7320    206.9404
+ 2.0  18     n4m_   p_        1.6820    210.5400
+ 2.0  18     n4m_   h_        1.0260    457.4592
+ 2.0  18     n4m_   f_        1.3520    200.9852
+ 2.0  18     n4m_   cl_       1.6890    226.4260
+ 2.0  18     n4m_   br_       1.8370    203.8340
+ 2.0  18     n4m_   i_        2.0230    184.0104
+ 2.0  18     n4m_   si_       1.7920    204.4236
+ 2.0  18     n_     s3e_      1.7050    210.6208
+ 2.0  18     n_     s4e_      1.7050    210.6208
+ 2.0  18     np_    s3e_      1.7050    263.4208
+ 2.0  18     np_    s4e_      1.7050    263.4208
+ 2.0  18     n=_    s3e_      1.7050    263.4208
+ 2.0  18     n=_    s4e_      1.7050    263.4208
+ 2.0  18     n=_1   s3e_      1.7050    263.4208
+ 2.0  18     n=_1   s4e_      1.7050    263.4208
+ 2.0  18     n=_2   s3e_      1.7050    263.4208
+ 2.0  18     n=_2   s4e_      1.7050    263.4208
+ 2.0  18     n=_3   s3e_      1.7050    263.4208
+ 2.0  18     n=_3   s4e_      1.7050    263.4208
+ 2.0  18     o_     s3e_      1.6930    288.0848
+ 2.0  18     o_     s4e_      1.6930    288.0848
+ 2.0  18     op_    s3e_      1.6800    266.7748
+ 2.0  18     op_    s4e_      1.6800    266.7748
+ 2.0  18     o'_    s3e_      1.6500    239.5744
+ 2.0  18     o'_    s4e_      1.6500    239.5744
+ 2.0  18     s_     s3e_      2.1000    160.0000
+ 2.0  18     s_     s4e_      2.1000    160.0000
+ 2.0  18     sp_    s3e_      2.0400    175.1260
+ 2.0  18     sp_    s4e_      2.0400    175.1260
+ 2.0  18     s'_    s3e_      2.0400    189.9260
+ 2.0  18     s'_    s4e_      2.0400    189.9260
+ 2.0  18     s3e_   s3e_      2.0000    180.0000
+ 2.0  18     s3e_   s4e_      2.0000    180.0000
+ 2.0  18     s3e_   p_        2.0200    186.8792
+ 2.0  18     s3e_   h_        1.3300    274.1288
+ 2.0  18     s3e_   f_        1.6900    204.8184
+ 2.0  18     s3e_   cl_       2.0270    212.0812
+ 2.0  18     s3e_   br_       2.1750    187.8836
+ 2.0  18     s3e_   i_        2.3610    167.7624
+ 2.0  18     s3e_   si_       2.1300    177.2928
+ 2.0  18     s4e_   s4e_      2.0000    180.0000
+ 2.0  18     s4e_   p_        2.0200    186.8792
+ 2.0  18     s4e_   h_        1.3300    274.1288
+ 2.0  18     s4e_   f_        1.6900    204.8184
+ 2.0  18     s4e_   cl_       2.0270    212.0812
+ 2.0  18     s4e_   br_       2.1750    187.8836
+ 2.0  18     s4e_   i_        2.3610    167.7624
+ 2.0  18     s4e_   si_       2.1300    177.2928
+ 2.0  18     c_     c_        1.5260    322.7158
+ 2.0  18     c_     c'_       1.5200    283.0924
+ 2.0  18     c_     cp_       1.5100    283.0924
+ 2.0  18     c_     c=_       1.5000    322.8000
+ 2.0  18     c_     c=_1      1.5000    322.8000
+ 2.0  18     c_     c=_2      1.5000    322.8000
+ 2.0  18     c_     c=_3      1.5000    322.8000
+ 2.0  18     c_     ct_       1.4000    340.0000
+ 2.0  18     c_     na_       1.4700    356.5988
+ 2.0  18     c_     n_        1.4600    377.5752
+ 2.0  18     c_     np_       1.4750    336.8000
+ 2.0  18     c_     n=_       1.4750    336.8000
+ 2.0  18     c_     n=_1      1.4750    336.8000
+ 2.0  18     c_     n=_2      1.4750    336.8000
+ 2.0  18     c_     n=_3      1.4750    336.8000
+ 2.0  18     c_     n+_       1.4620    270.8836
+ 2.0  18     c_     o_        1.4250    273.2000
+ 2.0  18     c_     op_       1.3800    346.5484
+ 2.0  18     c_     o'_       1.3800    318.9484
+ 2.0  18     c_     s_        1.8000    228.0000
+ 2.0  18     c_     sp_       1.7700    242.5324
+ 2.0  18     c_     s'_       1.7700    257.3324
+ 2.0  18     c_     h_        1.1050    340.6175
+ 2.0  18     c_     p_        1.7500    249.1344
+ 2.0  18     c_     f_        1.3630    496.0000
+ 2.0  18     c_     cl_       1.7610    314.0000
+ 2.0  18     c_     br_       1.9200    223.6000
+ 2.0  18     c_     si_       1.8090    238.0000
+ 2.0  18     c_     i_        2.1200    200.0000
+ 2.0  18     c'_    c'_       1.5000    266.4000
+ 2.0  18     c'_    cp_       1.5000    284.3316
+ 2.0  18     c'_    c=_       1.5000    322.8000
+ 2.0  18     c'_    c=_1      1.5000    322.8000
+ 2.0  18     c'_    c=_2      1.5000    322.8000
+ 2.0  18     c'_    c=_3      1.5000    322.8000
+ 2.0  18     c'_    ct_       1.4200    311.1492
+ 2.0  18     c'_    n_        1.3600    388.0000
+ 2.0  18     c'_    n=_       1.4050    296.2996
+ 2.0  18     c'_    n=_1      1.4050    296.2996
+ 2.0  18     c'_    n=_2      1.4050    296.2996
+ 2.0  18     c'_    n=_3      1.4050    296.2996
+ 2.0  18     c'_    np_       1.4050    296.2996
+ 2.0  18     c'_    o_        1.3400    400.0000
+ 2.0  18     c'_    o'_       1.2200    615.3220
+ 2.0  18     c'_    o-_       1.2500    572.8860
+ 2.0  18     c'_    op_       1.3500    294.1008
+ 2.0  18     c'_    s_        1.7700    175.0035
+ 2.0  18     c'_    s'_       1.6110    510.2775
+ 2.0  18     c'_    s-_       1.6800    280.3060
+ 2.0  18     c'_    sp_       1.7400    215.3532
+ 2.0  18     c'_    h_        1.1050    340.6175
+ 2.0  18     c'_    p_        1.7200    241.3820
+ 2.0  18     c'_    f_        1.3900    217.7092
+ 2.0  18     c'_    cl_       1.7270    249.8588
+ 2.0  18     c'_    br_       1.8750    228.2808
+ 2.0  18     c'_    si_       1.8300    239.3552
+ 2.0  18     c'_    i_        2.0610    208.6024
+ 2.0  18     cp_    cp_       1.3900    480.0000
+ 2.0  18     cp_    c=_       1.5000    322.8000
+ 2.0  18     cp_    c=_1      1.5000    322.8000
+ 2.0  18     cp_    c=_2      1.5000    322.8000
+ 2.0  18     cp_    c=_3      1.5000    322.8000
+ 2.0  18     cp_    ct_       1.4000    321.6716
+ 2.0  18     cp_    na_       1.4120    257.7752
+ 2.0  18     cp_    n_        1.4200    280.0000
+ 2.0  18     cp_    n=_       1.3850    316.0380
+ 2.0  18     cp_    n=_1      1.3850    316.0380
+ 2.0  18     cp_    n=_2      1.3850    316.0380
+ 2.0  18     cp_    n=_3      1.3850    316.0380
+ 2.0  18     cp_    np_       1.3500    440.0000
+ 2.0  18     cp_    n+_       1.4120    251.3344
+ 2.0  18     cp_    o_        1.3700    384.0000
+ 2.0  18     cp_    o'_       1.3300    297.4852
+ 2.0  18     cp_    op_       1.3700    420.0000
+ 2.0  18     cp_    s_        1.7300    228.0000
+ 2.0  18     cp_    s'_       1.7200    239.8024
+ 2.0  18     cp_    sp_       1.7106    320.0000
+ 2.0  18     cp_    h_        1.0800    363.4164
+ 2.0  18     cp_    p_        1.7000    235.0428
+ 2.0  18     cp_    f_        1.3630    496.0000
+ 2.0  18     cp_    cl_       1.7610    314.0000
+ 2.0  18     cp_    br_       1.9200    223.6000
+ 2.0  18     cp_    i_        2.0410    217.4512
+ 2.0  18     cp_    si_       1.8100    225.1676
+ 2.0  18     ci_    ci_       1.3900    280.0000
+ 2.0  18     ci_    ni_       1.3800    320.0000
+ 2.0  18     ci_    h_        1.0800    363.4164
+ 2.0  18     c=_    c=_       1.3300    655.2000
+ 2.0  18     c=_3   c=_3      1.3300    655.2000
+ 2.0  18     c=_1   c=_3      1.3300    655.2000
+ 2.0  18     c=_2   c=_2      1.4100    480.0000
+ 2.0  18     c=_1   c=_2      1.4800    320.0000
+ 2.0  18     c=_1   c=_1      1.4800    320.0000
+ 2.0  18     c=_2   c=_3      1.4800    320.0000
+ 2.0  18     c=_    ct_       1.4250    337.6424
+ 2.0  18     c=_    na_       1.4370    273.7168
+ 2.0  18     c=_    n_        1.4100    279.0740
+ 2.0  18     c=_1   ct_       1.4250    337.6424
+ 2.0  18     c=_1   na_       1.4370    273.7168
+ 2.0  18     c=_1   n_        1.4100    279.0740
+ 2.0  18     c=_2   ct_       1.4250    337.6424
+ 2.0  18     c=_2   na_       1.4370    273.7168
+ 2.0  18     c=_2   n_        1.4100    279.0740
+ 2.0  18     c=_3   ct_       1.4250    337.6424
+ 2.0  18     c=_3   na_       1.4370    273.7168
+ 2.0  18     c=_3   n_        1.4100    279.0740
+ 2.0  18     c=_    n=_       1.2600    560.0000
+ 2.0  18     c=_3   n=_3      1.2600    560.0000
+ 2.0  18     c=_1   n=_3      1.2600    560.0000
+ 2.0  18     c=_3   n=_1      1.2600    560.0000
+ 2.0  18     c=_2   n=_2      1.3430    493.5268
+ 2.0  18     c=_1   n=_2      1.4100    331.8740
+ 2.0  18     c=_2   n=_1      1.4100    331.8740
+ 2.0  18     c=_1   n=_1      1.4100    331.8740
+ 2.0  18     c=_3   n=_2      1.4100    331.8740
+ 2.0  18     c=_2   n=_3      1.4100    331.8740
+ 2.0  18     c=_    np_       1.4100    331.8740
+ 2.0  18     c=_    o_        1.3680    355.1988
+ 2.0  18     c=_    op_       1.3550    340.5116
+ 2.0  18     c=_    o'_       1.3550    312.9116
+ 2.0  18     c=_    h_        1.0900    361.6000
+ 2.0  18     c=_    p_        1.7250    250.9988
+ 2.0  18     c=_    s_        1.7750    254.9440
+ 2.0  18     c=_    sp_       1.7450    240.9880
+ 2.0  18     c=_    s'_       1.7450    255.7880
+ 2.0  18     c=_    f_        1.3950    285.1320
+ 2.0  18     c=_    cl_       1.7320    278.5132
+ 2.0  18     c=_    br_       1.8800    253.7008
+ 2.0  18     c=_    i_        2.0660    233.4432
+ 2.0  18     c=_    si_       1.8350    241.0424
+ 2.0  18     c=_1   np_       1.4100    331.8740
+ 2.0  18     c=_1   o_        1.3680    355.1988
+ 2.0  18     c=_1   op_       1.3550    340.5116
+ 2.0  18     c=_1   o'_       1.3550    312.9116
+ 2.0  18     c=_1   h_        1.0900    361.6000
+ 2.0  18     c=_1   p_        1.7250    250.9988
+ 2.0  18     c=_1   s_        1.7750    254.9440
+ 2.0  18     c=_1   sp_       1.7450    240.9880
+ 2.0  18     c=_1   s'_       1.7450    255.7880
+ 2.0  18     c=_1   f_        1.3950    285.1320
+ 2.0  18     c=_1   cl_       1.7320    278.5132
+ 2.0  18     c=_1   br_       1.8800    253.7008
+ 2.0  18     c=_1   i_        2.0660    233.4432
+ 2.0  18     c=_1   si_       1.8350    241.0424
+ 2.0  18     c=_2   np_       1.4100    331.8740
+ 2.0  18     c=_2   o_        1.3680    355.1988
+ 2.0  18     c=_2   op_       1.3550    340.5116
+ 2.0  18     c=_2   o'_       1.3550    312.9116
+ 2.0  18     c=_2   h_        1.0900    361.6000
+ 2.0  18     c=_2   p_        1.7250    250.9988
+ 2.0  18     c=_2   s_        1.7750    254.9440
+ 2.0  18     c=_2   sp_       1.7450    240.9880
+ 2.0  18     c=_2   s'_       1.7450    255.7880
+ 2.0  18     c=_2   f_        1.3950    285.1320
+ 2.0  18     c=_2   cl_       1.7320    278.5132
+ 2.0  18     c=_2   br_       1.8800    253.7008
+ 2.0  18     c=_2   i_        2.0660    233.4432
+ 2.0  18     c=_2   si_       1.8350    241.0424
+ 2.0  18     c=_3   np_       1.4100    331.8740
+ 2.0  18     c=_3   o_        1.3680    355.1988
+ 2.0  18     c=_3   op_       1.3550    340.5116
+ 2.0  18     c=_3   o'_       1.3550    312.9116
+ 2.0  18     c=_3   h_        1.0900    361.6000
+ 2.0  18     c=_3   p_        1.7250    250.9988
+ 2.0  18     c=_3   s_        1.7750    254.9440
+ 2.0  18     c=_3   sp_       1.7450    240.9880
+ 2.0  18     c=_3   s'_       1.7450    255.7880
+ 2.0  18     c=_3   f_        1.3950    285.1320
+ 2.0  18     c=_3   cl_       1.7320    278.5132
+ 2.0  18     c=_3   br_       1.8800    253.7008
+ 2.0  18     c=_3   i_        2.0660    233.4432
+ 2.0  18     c=_3   si_       1.8350    241.0424
+ 2.0  18     cr_    n=_       1.2600    560.0000
+ 2.0  18     cr_    n=_1      1.2600    560.0000
+ 2.0  18     cr_    n=_2      1.2600    560.0000
+ 2.0  18     cr_    n=_3      1.2600    560.0000
+ 2.0  18     cr_    n_        1.3200    388.0000
+ 2.0  18     ct_    ct_       1.2040    800.0000
+ 2.0  18     ct_    nt_       1.1580    880.0000
+ 2.0  18     ct_    na_       1.3820    286.8096
+ 2.0  18     ct_    n_        1.3550    289.4448
+ 2.0  18     ct_    n=_       1.3550    342.2448
+ 2.0  18     ct_    n=_1      1.3550    342.2448
+ 2.0  18     ct_    n=_2      1.3550    342.2448
+ 2.0  18     ct_    n=_3      1.3550    342.2448
+ 2.0  18     ct_    n+_       1.3820    278.3768
+ 2.0  18     ct_    o_        1.3130    367.8164
+ 2.0  18     ct_    s_        1.7200    271.4328
+ 2.0  18     ct_    op_       1.3000    346.4680
+ 2.0  18     ct_    o'_       1.3000    318.8680
+ 2.0  18     ct_    sp_       1.6900    256.0344
+ 2.0  18     ct_    s'_       1.6900    270.8344
+ 2.0  18     ct_    p_        1.6700    273.4668
+ 2.0  18     ct_    h_        1.0530    316.9016
+ 2.0  18     ct_    f_        1.3400    278.3932
+ 2.0  18     ct_    cl_       1.6770    292.1952
+ 2.0  18     ct_    br_       1.8250    268.8528
+ 2.0  18     ct_    i_        2.0110    248.9268
+ 2.0  18     ct_    si_       1.7800    267.2964
+ 2.0  18     na_    na_       1.3940    220.8000
+ 2.0  18     na_    n_        1.3670    221.6968
+ 2.0  18     na_    np_       1.3670    274.4968
+ 2.0  18     na_    n=_       1.3670    274.4968
+ 2.0  18     na_    n=_1      1.3670    274.4968
+ 2.0  18     na_    n=_2      1.3670    274.4968
+ 2.0  18     na_    n=_3      1.3670    274.4968
+ 2.0  18     na_    n+_       1.3940    211.1592
+ 2.0  18     na_    o_        1.3250    301.3500
+ 2.0  18     na_    s_        1.7320    206.9404
+ 2.0  18     na_    op_       1.3120    274.1760
+ 2.0  18     na_    o'_       1.3120    246.5760
+ 2.0  18     na_    sp_       1.7020    190.9752
+ 2.0  18     na_    s'_       1.7020    205.7752
+ 2.0  18     na_    p_        1.6820    210.5400
+ 2.0  18     na_    h_        1.0260    457.4592
+ 2.0  18     na_    f_        1.3520    200.9852
+ 2.0  18     na_    cl_       1.6890    226.4260
+ 2.0  18     na_    br_       1.8370    203.8340
+ 2.0  18     na_    i_        2.0230    184.0104
+ 2.0  18     na_    si_       1.7920    204.4236
+ 2.0  18     n_     n_        1.3400    220.0000
+ 2.0  18     n_     np_       1.3400    272.8000
+ 2.0  18     n_     n=_       1.3400    272.8000
+ 2.0  18     n_     n=_1      1.3400    272.8000
+ 2.0  18     n_     n=_2      1.3400    272.8000
+ 2.0  18     n_     n=_3      1.3400    272.8000
+ 2.0  18     n_     n+_       1.3670    210.6360
+ 2.0  18     n_     o_        1.2980    301.2632
+ 2.0  18     n_     s_        1.7050    210.6208
+ 2.0  18     n_     op_       1.2850    267.1080
+ 2.0  18     n_     o'_       1.2850    239.5080
+ 2.0  18     n_     sp_       1.6750    193.4844
+ 2.0  18     n_     s'_       1.6750    208.2844
+ 2.0  18     n_     p_        1.6550    219.9524
+ 2.0  18     n_     h_        1.0260    483.4512
+ 2.0  18     n_     f_        1.3250    189.3856
+ 2.0  18     n_     cl_       1.6620    227.5604
+ 2.0  18     n_     br_       1.8100    206.3980
+ 2.0  18     n_     i_        1.9960    186.6972
+ 2.0  18     n_     si_       1.7650    216.8064
+ 2.0  18     np_    np_       1.3400    408.0000
+ 2.0  18     np_    n=_       1.3400    325.6000
+ 2.0  18     np_    n=_1      1.3400    325.6000
+ 2.0  18     np_    n=_2      1.3400    325.6000
+ 2.0  18     np_    n=_3      1.3400    325.6000
+ 2.0  18     np_    n+_       1.3670    263.4360
+ 2.0  18     np_    o_        1.2980    354.0632
+ 2.0  18     np_    o'_       1.2850    292.3080
+ 2.0  18     np_    op_       1.2850    319.9080
+ 2.0  18     np_    s_        1.7050    263.4208
+ 2.0  18     np_    s'_       1.6750    261.0844
+ 2.0  18     np_    sp_       1.6750    246.2844
+ 2.0  18     np_    p_        1.6550    272.7524
+ 2.0  18     np_    h_        1.0260    483.4512
+ 2.0  18     np_    f_        1.3250    242.1856
+ 2.0  18     np_    cl_       1.6620    280.3604
+ 2.0  18     np_    br_       1.8100    259.1980
+ 2.0  18     np_    i_        1.9960    239.4972
+ 2.0  18     np_    si_       1.7650    269.6064
+ 2.0  18     n=_    n=_       1.2100    651.2000
+ 2.0  18     n=_3   n=_3      1.2100    651.2000
+ 2.0  18     n=_1   n=_3      1.2100    651.2000
+ 2.0  18     n=_2   n=_2      1.2760    488.0000
+ 2.0  18     n=_1   n=_2      1.3400    325.6000
+ 2.0  18     n=_1   n=_1      1.3400    325.6000
+ 2.0  18     n=_2   n=_3      1.3400    325.6000
+ 2.0  18     n=_    n+_       1.3670    263.4360
+ 2.0  18     n=_    o_        1.2980    354.0632
+ 2.0  18     n=_1   n+_       1.3670    263.4360
+ 2.0  18     n=_1   o_        1.2980    354.0632
+ 2.0  18     n=_2   n+_       1.3670    263.4360
+ 2.0  18     n=_2   o_        1.2980    354.0632
+ 2.0  18     n=_3   n+_       1.3670    263.4360
+ 2.0  18     n=_3   o_        1.2980    354.0632
+ 2.0  18     n=_    o'_       1.1600    575.8720
+ 2.0  18     n=_1   o'_       1.2850    292.3080
+ 2.0  18     n=_2   o'_       1.2225    434.0900
+ 2.0  18     n=_3   o'_       1.1600    575.8720
+ 2.0  18     n=_    op_       1.2850    319.9080
+ 2.0  18     n=_1   op_       1.2850    319.9080
+ 2.0  18     n=_2   op_       1.2850    319.9080
+ 2.0  18     n=_3   op_       1.2850    319.9080
+ 2.0  18     np_    o-_       1.2850    319.9080
+ 2.0  18     n=_    o-_       1.2850    319.9080
+ 2.0  18     n=_1   o-_       1.2850    319.9080
+ 2.0  18     n=_2   o-_       1.2850    319.9080
+ 2.0  18     n=_3   o-_       1.2850    319.9080
+ 2.0  18     n=_    s_        1.7050    263.4208
+ 2.0  18     n=_1   s_        1.7050    263.4208
+ 2.0  18     n=_2   s_        1.7050    263.4208
+ 2.0  18     n=_3   s_        1.7050    263.4208
+ 2.0  18     n=_    sp_       1.6750    246.2844
+ 2.0  18     n=_1   sp_       1.6750    246.2844
+ 2.0  18     n=_2   sp_       1.6750    246.2844
+ 2.0  18     n=_3   sp_       1.6750    246.2844
+ 2.0  18     n=_    s'_       1.5900    489.2400
+ 2.0  18     n=_1   s'_       1.6750    261.0844
+ 2.0  18     n=_2   s'_       1.6325    375.1624
+ 2.0  18     n=_3   s'_       1.5900    489.2400
+ 2.0  18     n=_    p_        1.6550    272.7524
+ 2.0  18     n=_    h_        1.0380    551.2061
+ 2.0  18     n=_    f_        1.3250    242.1856
+ 2.0  18     n=_    cl_       1.6620    280.3604
+ 2.0  18     n=_    br_       1.8100    259.1980
+ 2.0  18     n=_    i_        1.9960    239.4972
+ 2.0  18     n=_    si_       1.7650    269.6064
+ 2.0  18     n=_1   p_        1.6550    272.7524
+ 2.0  18     n=_1   h_        1.0380    551.2061
+ 2.0  18     n=_1   f_        1.3250    242.1856
+ 2.0  18     n=_1   cl_       1.6620    280.3604
+ 2.0  18     n=_1   br_       1.8100    259.1980
+ 2.0  18     n=_1   i_        1.9960    239.4972
+ 2.0  18     n=_1   si_       1.7650    269.6064
+ 2.0  18     n=_2   p_        1.6550    272.7524
+ 2.0  18     n=_2   h_        1.0380    551.2061
+ 2.0  18     n=_2   f_        1.3250    242.1856
+ 2.0  18     n=_2   cl_       1.6620    280.3604
+ 2.0  18     n=_2   br_       1.8100    259.1980
+ 2.0  18     n=_2   i_        1.9960    239.4972
+ 2.0  18     n=_2   si_       1.7650    269.6064
+ 2.0  18     n=_3   p_        1.6550    272.7524
+ 2.0  18     n=_3   h_        1.0380    551.2061
+ 2.0  18     n=_3   f_        1.3250    242.1856
+ 2.0  18     n=_3   cl_       1.6620    280.3604
+ 2.0  18     n=_3   br_       1.8100    259.1980
+ 2.0  18     n=_3   i_        1.9960    239.4972
+ 2.0  18     n=_3   si_       1.7650    269.6064
+ 2.0  18     n+_    n+_       1.3940    193.5604
+ 2.0  18     n+_    o_        1.3250    291.0020
+ 2.0  18     n+_    s_        1.7320    200.1168
+ 2.0  18     n+_    op_       1.3120    261.7060
+ 2.0  18     n+_    o'_       1.3120    234.1060
+ 2.0  18     n+_    sp_       1.7020    183.2952
+ 2.0  18     n+_    s'_       1.7020    198.0952
+ 2.0  18     n+_    p_        1.6820    209.1536
+ 2.0  18     n+_    h_        1.0650    461.1848
+ 2.0  18     n+_    f_        1.3520    178.0372
+ 2.0  18     n+_    cl_       1.6890    217.7248
+ 2.0  18     n+_    br_       1.8370    196.5940
+ 2.0  18     n+_    i_        2.0230    177.2764
+ 2.0  18     n+_    si_       1.7920    206.9412
+ 2.0  18     nz_    nz_       1.0976   1632.4955
+ 2.0  18     nt_    nt_       1.0976   1632.4955
+ 2.0  18     o_     o_        1.2080    833.6868
+ 2.0  18     o_     s_        1.6930    288.0848
+ 2.0  18     o_     op_       1.2430    350.7720
+ 2.0  18     o_     o'_       1.2430    323.1720
+ 2.0  18     o_     sp_       1.6330    271.9584
+ 2.0  18     o_     s'_       1.6330    286.7584
+ 2.0  18     o_     p_        1.6100    245.2000
+ 2.0  18     o_     si_       1.6650    392.8000
+ 2.0  18     o_     h_        0.9600    493.8480
+ 2.0  18     o_     f_        1.4180    224.0000
+ 2.0  18     o_     cl_       1.6500    307.0632
+ 2.0  18     o_     br_       1.7980    284.7988
+ 2.0  18     o_     i_        1.9840    264.9868
+ 2.0  18     o'_    o'_       1.1100    484.8000
+ 2.0  18     o'_    op_       1.2300    272.4000
+ 2.0  18     o'_    s_        1.5900    360.4188
+ 2.0  18     o'_    sp_       1.5600    341.2736
+ 2.0  18     o'_    s'_       1.5400    421.5188
+ 2.0  18     o'_    p_        1.4800    524.0000
+ 2.0  18     o'_    h_        0.9830    458.4610
+ 2.0  18     o'_    f_        1.2700    204.0505
+ 2.0  18     o'_    cl_       1.6070    251.7939
+ 2.0  18     o'_    br_       1.7550    233.2954
+ 2.0  18     o'_    i_        1.9410    213.2317
+ 2.0  18     o'_    si_       1.6500    454.7464
+ 2.0  18     op_    op_       1.2300    300.0000
+ 2.0  18     op_    s_        1.6800    266.7748
+ 2.0  18     op_    sp_       1.6500    247.8440
+ 2.0  18     op_    s'_       1.6200    262.9744
+ 2.0  18     op_    p_        1.6300    286.0904
+ 2.0  18     op_    h_        0.9830    486.0610
+ 2.0  18     op_    f_        1.2700    231.6505
+ 2.0  18     op_    cl_       1.6070    279.3939
+ 2.0  18     op_    br_       1.7550    260.8954
+ 2.0  18     op_    i_        1.9410    240.8317
+ 2.0  18     op_    si        1.5870    292.2400
+ 2.0  18     o-_    p_        1.4800    428.0000
+ 2.0  18     s_     s_        2.0547    180.0000
+ 2.0  18     s_     sp_       2.0400    175.1260
+ 2.0  18     s_     s'_       2.0400    189.9260
+ 2.0  18     s_     p_        2.0200    186.8792
+ 2.0  18     s_     h_        1.3300    274.1288
+ 2.0  18     s_     f_        1.6900    204.8184
+ 2.0  18     s_     cl_       2.0270    212.0812
+ 2.0  18     s_     br_       2.1750    187.8836
+ 2.0  18     s_     i_        2.3610    167.7624
+ 2.0  18     s_     si_       2.1300    177.2928
+ 2.0  18     s'_    s'_       1.9700    320.0000
+ 2.0  18     s'_    p_        1.9700    255.2524
+ 2.0  18     s'_    h_        1.3730    316.8138
+ 2.0  18     s'_    f_        1.6600    195.3021
+ 2.0  18     s'_    cl_       1.9970    211.1368
+ 2.0  18     s'_    br_       2.1450    187.6017
+ 2.0  18     s'_    i_        2.3310    167.6272
+ 2.0  18     s'_    si_       2.0800    247.5744
+ 2.0  18     s-_    p_        1.9800    210.9800
+ 2.0  18     sp_    sp_       2.0100    160.0000
+ 2.0  18     sp_    s'_       1.9900    240.0000
+ 2.0  18     sp_    p_        1.9900    175.1796
+ 2.0  18     sp_    h_        1.3730    236.5449
+ 2.0  18     sp_    f_        1.6600    180.5021
+ 2.0  18     sp_    cl_       1.9970    196.3368
+ 2.0  18     sp_    br_       2.1450    172.8017
+ 2.0  18     sp_    i_        2.3310    152.8272
+ 2.0  18     sp_    si_       2.1000    167.4260
+ 2.0  18     p_     p_        1.9700    176.0000
+ 2.0  18     p_     h_        1.4300    224.0000
+ 2.0  18     p_     f_        1.5400    230.3664
+ 2.0  18     p_     cl_       2.0430    208.8228
+ 2.0  18     p_     br_       2.1800    183.1472
+ 2.0  18     p_     i_        2.3110    162.7080
+ 2.0  18     p_     si_       1.9170    168.2072
+ 2.0  18     h_     h_        0.7461    398.7301
+ 2.0  18     h_     f_        1.0230    520.7304
+ 2.0  18     h_     cl_       1.3600    345.9024
+ 2.0  18     h_     br_       1.5080    314.1728
+ 2.0  18     h_     i_        1.6940    292.0432
+ 2.0  18     h_     si_       1.4630    288.3168
+ 2.0  18     d_     d_        0.7416    398.2392
+ 2.0  18     f_     f_        1.4170    259.0683
+ 2.0  18     f_     cl_       1.6470    207.1180
+ 2.0  18     f_     br_       1.7950    193.5000
+ 2.0  18     f_     i_        1.9810    174.1664
+ 2.0  18     f_     si_       1.5870    297.3400
+ 2.0  18     cl_    cl_       1.9880    236.5339
+ 2.0  18     cl_    br_       2.1320    209.1876
+ 2.0  18     cl_    i_        2.3180    189.3396
+ 2.0  18     cl_    si_       2.0870    207.9748
+ 2.0  18     br_    br_       2.2900    175.6329
+ 2.0  18     br_    i_        2.4660    165.6156
+ 2.0  18     br_    si_       2.2350    180.2320
+ 2.0  18     i_     i_        2.6620    123.2110
+ 2.0  18     i_     si_       2.4210    158.9664
+ 2.0  18     si_    si_       2.4200    144.0000
+                                                            
+
+#quadratic_angle      cvff_auto
+
+> E = K2 * (Theta - Theta0)^2
+
+!Ver  Ref     I     J     K       Theta0         K2
+!---- ---    ----  ----  ----    --------     -------
+ 2.0  18     c3m_  c3m_  c3m_     60.0000     46.0000       
+ 2.0  18     c3m_  c3m_  *7      109.5000     46.0000       
+ 2.0  18     c4m_  c3m_  *7      109.5000     46.0000       
+ 2.0  18     c_    c3m_  *7      109.5000     46.0000       
+ 2.0  18     n_    c3m_  *6      109.5000     50.0000       
+ 2.0  18     n3m_  c3m_  *6      109.5000     50.0000       
+ 2.0  18     n4m_  c3m_  *6      109.5000     50.0000       
+ 2.0  18     n3m_  c3m_  c3m_     60.0000     50.0000       
+ 2.0  18     n3m_  c3m_  n3m_     60.0000     50.0000       
+ 2.0  18     n_    c3m_  c_      112.0000     50.0000       
+ 2.0  18     n_    c3m_  c3m_    112.0000     50.0000       
+ 2.0  18     n_    c3m_  c4m_    112.0000     50.0000       
+ 2.0  18     o_    c3m_  *5      109.5000     70.0000       
+ 2.0  18     o'_   c3m_  *5      109.5000     70.0000       
+ 2.0  18     o3e_  c3m_  *5      109.5000     70.0000       
+ 2.0  18     o3e_  c3m_  c3m_     60.0000     70.0000       
+ 2.0  18     o4e_  c3m_  *5      109.5000     70.0000       
+ 2.0  18     s_    c3m_  *4      109.5000     62.0000       
+ 2.0  18     s'_   c3m_  *4      109.5000     62.0000       
+ 2.0  18     s3e_  c3m_  *4      109.5000     62.0000       
+ 2.0  18     s3e_  c3m_  c3m_     60.0000     62.0000       
+ 2.0  18     s3e_  c3m_  s3e_     60.0000     62.0000       
+ 2.0  18     s4e_  c3m_  *4      109.5000     62.0000       
+ 2.0  18     h_    c3m_  *2      109.5000     44.0000       
+ 2.0  18     f_    c3m_  *3      107.8000     95.0000
+ 2.0  18     f_    c3m_  h_      107.1000     62.0000
+ 2.0  18     si_   c3m_  *1      112.3000     34.6000
+ 2.0  18     *     c3m_  *       109.5000     60.0000       
+ 2.0  18     c4m_  c4m_  c4m_     95.0000     46.0000       
+ 2.0  18     c4m_  c4m_  n4m_     88.3400     50.0000       
+ 2.0  18     c4m_  c4m_  o4e_     91.8400     70.0000       
+ 2.0  18     c4m_  c4m_  s4e_     94.5900     62.0000       
+ 2.0  18     c3m_  c4m_  *7      109.5000     46.0000       
+ 2.0  18     c4m_  c4m_  *7      109.5000     46.0000       
+ 2.0  18     c4m_  c4m_  o_      121.0000     46.0000       
+ 2.0  18     c_    c4m_  *7      109.5000     46.0000       
+ 2.0  18     n_    c4m_  *6      109.5000     50.0000       
+ 2.0  18     n3m_  c4m_  *6      109.5000     50.0000       
+ 2.0  18     n4m_  c4m_  *6      109.5000     50.0000       
+ 2.0  18     n4m_  c4m_  n4m_     88.4000     50.0000       
+ 2.0  18     n4m_  c4m_  o4m_     90.0000     70.0000       
+ 2.0  18     n4m_  c4m_  s4m_     89.0000     62.0000       
+ 2.0  18     n_    c4m_  c_      112.0000     50.0000       
+ 2.0  18     n_    c4m_  c3m_    112.0000     50.0000       
+ 2.0  18     n_    c4m_  c4m_    112.0000     50.0000       
+ 2.0  18     o_    c4m_  *5      109.5000     70.0000       
+ 2.0  18     o'_   c4m_  *5      109.5000     70.0000       
+ 2.0  18     o3e_  c4m_  *5      109.5000     70.0000       
+ 2.0  18     o4e_  c4m_  *5      109.5000     70.0000       
+ 2.0  18     o4e_  c4m_  o4e_     90.0000     70.0000       
+ 2.0  18     o4e_  c4m_  s4e_     89.0000     70.0000       
+ 2.0  18     s_    c4m_  *4      109.5000     62.0000       
+ 2.0  18     s'_   c4m_  *4      109.5000     62.0000       
+ 2.0  18     s3e_  c4m_  *4      109.5000     62.0000       
+ 2.0  18     s4e_  c4m_  s4e_     91.0000     62.0000       
+ 2.0  18     s4e_  c4m_  *4      109.5000     62.0000       
+ 2.0  18     h_    c4m_  *2      109.5000     44.0000       
+ 2.0  18     f_    c4m_  *3      107.8000     95.0000
+ 2.0  18     f_    c4m_  h_      107.1000     62.0000
+ 2.0  18     si_   c4m_  *1      112.3000     34.6000
+ 2.0  18     *     c4m_  *       109.5000     60.0000       
+ 2.0  18     c3m_  c_    *7      109.5000     46.0000       
+ 2.0  18     c4m_  c_    *7      109.5000     46.0000       
+ 2.0  18     n3m_  c_    *6      109.5000     50.0000       
+ 2.0  18     n4m_  c_    *6      109.5000     50.0000       
+ 2.0  18     n3m_  c_    c_      114.0000     50.0000       
+ 2.0  18     n4m_  c_    c_      114.0000     50.0000       
+ 2.0  18     n_    c_    c3m_    114.0000     50.0000       
+ 2.0  18     n_    c_    c4m_    114.0000     50.0000       
+ 2.0  18     s3m_  c_    *4      109.5000     62.0000       
+ 2.0  18     s4m_  c_    *4      109.5000     62.0000       
+ 2.0  18     c3m_  c'_   *9      120.0000     40.0000       
+ 2.0  18     c4m_  c'_   *9      120.0000     40.0000       
+ 2.0  18     n3m_  c'_   *8      120.0000     53.5000       
+ 2.0  18     n4m_  c'_   *8      120.0000     53.5000       
+ 2.0  18     s3e_  c'_   *5      120.0000     40.0000       
+ 2.0  18     s4e_  c'_   *5      120.0000     40.0000       
+ 2.0  18     n3m_  c'_   c_      114.0000     82.0000       
+ 2.0  18     n4m_  c'_   c_      114.0000     82.0000       
+ 2.0  18     o'_   c'_   n3m_    125.0000    145.0000       
+ 2.0  18     o'_   c'_   n4m_    123.0000    145.0000       
+ 2.0  18     c3m_  cp_   *7      120.0000     80.0000       
+ 2.0  18     c4m_  cp_   *7      120.0000     80.0000       
+ 2.0  18     n3m_  cp_   *6      120.0000    102.0000       
+ 2.0  18     n4m_  cp_   *6      120.0000    102.0000       
+ 2.0  18     s3e_  cp_   *4      120.0000     89.0000       
+ 2.0  18     s4e_  cp_   *4      120.0000     89.0000       
+ 2.0  18     c3m_  c=_   *7      120.0000     36.2000       
+ 2.0  18     c4m_  c=_   *7      120.0000     36.2000       
+ 2.0  18     n3m_  c=_   *6      120.0000     90.0000       
+ 2.0  18     n4m_  c=_   *6      120.0000     90.0000       
+ 2.0  18     s3e_  c=_   *4      120.0000     40.0000       
+ 2.0  18     s4e_  c=_   *4      120.0000     40.0000       
+ 2.0  18     c3m_  na_   *9      109.0000     80.0000       
+ 2.0  18     c4m_  na_   *9      109.0000     80.0000       
+ 2.0  18     n3m_  na_   *8      109.0000     80.0000       
+ 2.0  18     n4m_  na_   *8      109.0000     80.0000       
+ 2.0  18     s3e_  na_   *5      109.0000     80.0000       
+ 2.0  18     s4e_  na_   *5      109.0000     80.0000       
+ 2.0  18     c_    n3m_  *9      114.0000     80.0000       
+ 2.0  18     c_    n3m_  c3m_    113.0000     80.0000       
+ 2.0  18     c3m_  n3m_  c3m_     60.0000     80.0000       
+ 2.0  18     n_    n3m_  *8      109.0000     80.0000       
+ 2.0  18     n3m_  n3m_  *8      109.0000     80.0000       
+ 2.0  18     n4m_  n3m_  *8      109.0000     80.0000       
+ 2.0  18     o_    n3m_  *7      109.0000     80.0000       
+ 2.0  18     o'_   n3m_  *6      114.0000     80.0000       
+ 2.0  18     s_    n3m_  *5      109.0000     80.0000       
+ 2.0  18     s3e_  n3m_  *5      109.0000     80.0000       
+ 2.0  18     s4e_  n3m_  *5      109.0000     80.0000       
+ 2.0  18     s'_   n3m_  *4      114.0000     80.0000       
+ 2.0  18     h_    n3m_  *3      110.0000     41.6000       
+ 2.0  18     h_    n3m_  c3m_    110.0000     41.6000       
+ 2.0  18     f_    n3m_  *2      109.0000     80.0000
+ 2.0  18     si_   n3m_  *1      109.0000     41.6000
+ 2.0  18     *     n3m_  *       109.0000     80.0000       
+ 2.0  18     c_    n4m_  *9      110.0000     80.0000       
+ 2.0  18     c4m_  n4m_  c4m_     91.3800     80.0000       
+ 2.0  18     n_    n4m_  *8      109.0000     80.0000       
+ 2.0  18     n3m_  n4m_  *8      109.0000     80.0000       
+ 2.0  18     n4m_  n4m_  *8      109.0000     80.0000       
+ 2.0  18     o_    n4m_  *7      109.0000     80.0000       
+ 2.0  18     o'_   n4m_  *6      114.0000     80.0000       
+ 2.0  18     s_    n4m_  *5      109.0000     80.0000       
+ 2.0  18     s3e_  n4m_  *5      109.0000     80.0000       
+ 2.0  18     s4e_  n4m_  *5      109.0000     80.0000       
+ 2.0  18     s'_   n4m_  *4      114.0000     80.0000       
+ 2.0  18     h_    n4m_  *3      110.0000     41.6000       
+ 2.0  18     h_    n4m_  c4m_    110.0000     41.6000       
+ 2.0  18     f_    n4m_  *2      109.0000     80.0000
+ 2.0  18     si_   n4m_  *1      109.0000     41.6000
+ 2.0  18     *     n4m_  *       109.0000     80.0000       
+ 2.0  18     c3m_  n_    *9      120.0000     50.0000       
+ 2.0  18     c4m_  n_    *9      120.0000     50.0000       
+ 2.0  18     s3e_  n_    *5      120.0000     50.0000       
+ 2.0  18     s4e_  n_    *5      120.0000     50.0000       
+ 2.0  18     c3m_  np_   *7      120.0000     75.0000       
+ 2.0  18     c4m_  np_   *7      120.0000     75.0000       
+ 2.0  18     s3e_  np_   *4      120.0000     75.0000       
+ 2.0  18     s4e_  np_   *4      120.0000     75.0000       
+ 2.0  18     c3m_  o_    *7      109.5000     60.0000       
+ 2.0  18     c4m_  o_    *7      109.5000     60.0000       
+ 2.0  18     c3m_  o3e_  c3m_     58.9580     60.0000       
+ 2.0  18     c4m_  o4e_  c4m_     91.7370     60.0000       
+ 2.0  18     n3m_  o_    *6      120.0000     72.0000       
+ 2.0  18     n4m_  o_    *6      120.0010     72.0000       
+ 2.0  18     s3e_  o_    *4      109.5000     60.0000       
+ 2.0  18     s4e_  o_    *4      109.5000     60.0000       
+ 2.0  18     *     op_   *       108.0000     75.0000       
+ 2.0  18     si_   op_   *1      106.0000     27.5000       
+ 2.0  18     c3m_  s_    *7       99.0000     58.0000       
+ 2.0  18     c4m_  s_    *7       99.0000     58.0000       
+ 2.0  18     n3m_  s_    *6      113.1000     42.3000       
+ 2.0  18     n4m_  s_    *6      113.1000     42.3000       
+ 2.0  18     s3e_  s_    *4      103.5000     75.0000       
+ 2.0  18     s4e_  s_    *4      103.5000     75.0000       
+ 2.0  18     c3m_  s3e_  c3m_     44.5000     58.0000       
+ 2.0  18     c3m_  s3e_  *7       99.0000     58.0000       
+ 2.0  18     c4m_  s3e_  *7       99.0000     58.0000       
+ 2.0  18     c_    s3e_  *7       99.0000     58.0000       
+ 2.0  18     n_    s3e_  *6      113.1000     42.3000       
+ 2.0  18     n3m_  s3e_  *6      113.1000     42.3000       
+ 2.0  18     n4m_  s3e_  *6      113.1000     42.3000       
+ 2.0  18     o_    s3e_  *5      113.1000     42.3000       
+ 2.0  18     o'_   s3e_  *5      113.1000     42.3000       
+ 2.0  18     s3e_  s3e_  *4      103.5000     75.0000       
+ 2.0  18     s4e_  s3e_  *4      103.5000     75.0000       
+ 2.0  18     s'_   s3e_  *4      109.5000     75.0000       
+ 2.0  18     s_    s3e_  *4      109.5000     75.0000       
+ 2.0  18     h_    s3e_  *2      112.0000     31.8000       
+ 2.0  18     f_    s3e_  *3      109.5000     75.0000
+ 2.0  18     si_   s3e_  *1      109.5000     48.0000       
+ 2.0  18     *     s3e_  *       109.5000     75.0000       
+ 2.0  18     c4m_  s4e_  c4m_     85.9200     58.0000       
+ 2.0  18     c3m_  s4e_  *7       99.0000     58.0000       
+ 2.0  18     c4m_  s4e_  *7       99.0000     58.0000       
+ 2.0  18     c_    s4e_  *7       99.0000     58.0000       
+ 2.0  18     n_    s4e_  *6      113.1000     42.3000       
+ 2.0  18     n3m_  s4e_  *6      113.1000     42.3000       
+ 2.0  18     n4m_  s4e_  *6      113.1000     42.3000       
+ 2.0  18     o_    s4e_  *5      113.1000     42.3000       
+ 2.0  18     o'_   s4e_  *5      113.1000     42.3000       
+ 2.0  18     s3e_  s4e_  *4      103.5000     75.0000       
+ 2.0  18     s4e_  s4e_  *4      103.5000     75.0000       
+ 2.0  18     s'_   s4e_  *4      109.5000     75.0000       
+ 2.0  18     s_    s4e_  *4      109.5000     75.0000       
+ 2.0  18     h_    s4e_  *2      112.0000     31.8000       
+ 2.0  18     f_    s4e_  *3      109.5000     75.0000
+ 2.0  18     si_   s4e_  *1      109.5000     48.0000       
+ 2.0  18     *     s4e_  *       109.5000     75.0000       
+ 2.0  18     c3m_  sp_   *7       92.5670    126.5060       
+ 2.0  18     c4m_  sp_   *7       92.5670    126.5060       
+ 2.0  18     c3m_  p_    *9      109.5000     45.0000       
+ 2.0  18     c4m_  p_    *9      109.5000     45.0000       
+ 2.0  18     c3m_  si_   *7      113.5000     44.4000       
+ 2.0  18     c4m_  si_   *7      113.5000     44.4000       
+ 2.0  18     c_    c_    *7      109.5000     46.0000       
+ 2.0  18     n_    c_    *6      109.5000     50.0000       
+ 2.0  18     n_    c_    c_      114.0000     50.0000       
+ 2.0  18     o_    c_    *5      109.5000     70.0000       
+ 2.0  18     s_    c_    *4      109.5000     62.0000       
+ 2.0  18     s'_   c_    *4      109.5000     62.0000       
+ 2.0  18     c_    c_    o_      110.5000     46.0000       
+ 2.0  18     c_    c_    s_      115.0000     46.0000       
+ 2.0  18     h_    c_    *2      109.5000     44.0000       
+ 2.0  18     f_    c_    *3      107.8000     95.0000       
+ 2.0  18     f_    c_    h_      107.1000     62.0000       
+ 2.0  18     si_   c_    *1      112.3000     34.6000       
+ 2.0  18     *     c_    *       109.5000     60.0000       
+ 2.0  18     c_    c'_   c_      115.0000     40.0000       
+ 2.0  18     c_    c'_   *9      120.0000     40.0000       
+ 2.0  18     n_    c'_   *8      120.0000     53.5000       
+ 2.0  18     o_    c'_   *7      110.0000    122.0000       
+ 2.0  18     o'_   c'_   *6      120.0000     68.0000       
+ 2.0  18     s_    c'_   *5      120.0000     40.0000       
+ 2.0  18     s'_   c'_   *4      123.0000     80.0000       
+ 2.0  18     h_    c'_   *2      110.0000     55.0000       
+ 2.0  18     n_    c'_   n_      120.0000    102.0000       
+ 2.0  18     n_    c'_   c_      114.0000     82.0000       
+ 2.0  18     o'_   c'_   o_      123.0000    145.0000       
+ 2.0  18     o'_   c'_   h_      120.0000     55.0000       
+ 2.0  18     o'_   c'_   n_      123.0000    145.0000       
+ 2.0  18     h_    c'_   h_      117.0200     26.3900       
+ 2.0  18     f_    c'_   *3      120.0000     99.0000       
+ 2.0  18     si_   c'_   *1      120.0000     34.6000       
+ 2.0  18     *     c'_   *       120.0000     65.0000       
+ 2.0  18     c_    cp_   *7      120.0000     80.0000       
+ 2.0  18     n_    cp_   *6      120.0000    102.0000       
+ 2.0  18     o_    cp_   *5      120.0000     60.0000       
+ 2.0  18     o'_   cp_   *5      120.0000     60.0000       
+ 2.0  18     s_    cp_   *4      120.0000     89.0000       
+ 2.0  18     s_    cp_   c_      114.0000     89.0000       
+ 2.0  18     s'_   cp_   *4      120.0000     60.0000       
+ 2.0  18     h_    cp_   *2      120.0000     37.0000       
+ 2.0  18     f_    cp_   *3      120.0000     99.0000       
+ 2.0  18     si_   cp_   *1      120.0000     34.6000       
+ 2.0  18     *     cp_   *       120.0000     65.0000       
+ 2.0  18     c_    c=_   *7      120.0000     36.2000       
+ 2.0  18     n_    c=_   *6      120.0000     90.0000       
+ 2.0  18     o_    c=_   *5      120.0000     68.0000       
+ 2.0  18     o'_   c=_   *5      120.0000     68.0000       
+ 2.0  18     s'_   c=_   *4      120.0000     40.0000       
+ 2.0  18     s_    c=_   *4      120.0000     40.0000       
+ 2.0  18     h_    c=_   *2      120.0000     37.5000       
+ 2.0  18     f_    c=_   *3      120.0000     96.0000       
+ 2.0  18     si_   c=_   *1      120.0000     34.6000       
+ 2.0  18     *     c=_   *       120.0000     60.0000       
+ 2.0  18     *     ct_   *       180.0000    200.0000       
+ 2.0  18     c_    na_   *9      109.0000     80.0000       
+ 2.0  18     n_    na_   *8      109.0000     80.0000       
+ 2.0  18     o_    na_   *7      109.0000     80.0000       
+ 2.0  18     o'_   na_   *6      114.0000     80.0000       
+ 2.0  18     s_    na_   *5      109.0000     80.0000       
+ 2.0  18     s'_   na_   *4      114.0000     80.0000       
+ 2.0  18     f_    na_   *2      109.0000     80.0000       
+ 2.0  18     h_    na_   *3      110.0000     41.6000       
+ 2.0  18     si_   na_   *1      109.0000     41.6000       
+ 2.0  18     *     na_   *       109.0000     80.0000       
+ 2.0  18     c_    n_    *9      120.0000     50.0000       
+ 2.0  18     n_    n_    *8      120.0000     50.0000       
+ 2.0  18     o_    n_    *7      120.0000     50.0000       
+ 2.0  18     o'_   n_    *6      120.0000     80.0000       
+ 2.0  18     s_    n_    *5      120.0000     50.0000       
+ 2.0  18     s'_   n_    *4      120.0000     70.0000       
+ 2.0  18     f_    n_    *2      120.0000     50.0000       
+ 2.0  18     h_    n_    *3      122.0000     35.0000       
+ 2.0  18     si_   n_    *1      120.0000     35.0000       
+ 2.0  18     *     n_    *       120.0000     50.0000       
+ 2.0  18     c_    np_   *7      120.0000     75.0000       
+ 2.0  18     n_    np_   *6      120.0000     75.0000       
+ 2.0  18     o_    np_   *5      120.0000     75.0000       
+ 2.0  18     o'_   np_   *5      120.0000     75.0000       
+ 2.0  18     s_    np_   *4      120.0000     75.0000       
+ 2.0  18     s'_   np_   *4      120.0000     75.0000       
+ 2.0  18     f_    np_   *2      120.0000     75.0000       
+ 2.0  18     h_    np_   *3      120.0000     27.5000       
+ 2.0  18     si_   np_   *1      120.0000     27.5000       
+ 2.0  18     *     np_   *       120.0000     75.0000       
+ 2.0  18     *     nt_   *       180.0        50.0          
+ 2.0  18     c_    o_    *7      109.5000     60.0000       
+ 2.0  18     n_    o_    *6      120.0000     72.0000       
+ 2.0  18     o_    o_    *5      109.5000     60.0000       
+ 2.0  18     o'_   o_    *5      109.5000     60.0000       
+ 2.0  18     s_    o_    *4      109.5000     60.0000       
+ 2.0  18     s'_   o_    *4      109.5000     60.0000       
+ 2.0  18     h_    o_    *2      109.0000     58.5000       
+ 2.0  18     h_    o*_   h_      104.5000     50.0000       
+ 2.0  18     f_    o_    *3      109.5000     60.0000       
+ 2.0  18     si_   o_    *1      124.1000     56.4000       
+ 2.0  18     si_   o_    si      149.8000     31.1000       
+ 2.0  18     *     o_    *       109.5000     60.0000       
+ 2.0  18     c_    s_    *7      102.0000     58.0000       
+ 2.0  18     n_    s_    *6      113.1000     42.3000       
+ 2.0  18     o_    s_    *5      113.1000     42.3000       
+ 2.0  18     o'_   s_    *5      113.1000     42.3000       
+ 2.0  18     s_    s_    *4      103.5000     75.0000       
+ 2.0  18     s'_   s_    *4      109.5000     75.0000       
+ 2.0  18     h_    s_    *2      112.0000     31.8000       
+ 2.0  18     f_    s_    *3      109.5000     75.0000       
+ 2.0  18     si_   s_    *1      109.5000     48.0000       
+ 2.0  18     *     s_    *       109.5000     50.0000       
+ 2.0  18     c_    sp_   *7       92.5670    126.5060       
+ 2.0  18     n_    sp_   *6       92.5670    126.5060       
+ 2.0  18     o_    sp_   *5       92.5670    126.5060       
+ 2.0  18     o'_   sp_   *5       92.5670    126.5060       
+ 2.0  18     s_    sp_   *4       92.5670    126.5060       
+ 2.0  18     s'_   sp_   *4       92.5670    126.5060       
+ 2.0  18     h_    sp_   *2       96.0000     48.0000       
+ 2.0  18     f_    sp_   *3       92.5670    126.5060       
+ 2.0  18     si_   sp_   *1       96.0000     48.0000       
+ 2.0  18     *     sp_   *        92.5670    120.0000       
+ 2.0  18     c_    p_    *9      109.5000     45.0000       
+ 2.0  18     n_    p_    *8      109.5000     45.0000       
+ 2.0  18     o_    p_    *7      109.5000     45.0000       
+ 2.0  18     o'_   p_    *6      120.0000    110.0000       
+ 2.0  18     s_    p_    *5      109.5000     45.0000       
+ 2.0  18     s'_   p_    *4      120.0000    100.0000       
+ 2.0  18     h_    p_    *2      109.5000     45.0000       
+ 2.0  18     f_    p_    *3      109.5000     45.0000       
+ 2.0  18     si_   p_    *1      109.5000     30.0000       
+ 2.0  18     *     p_    *       109.5000     45.0000       
+ 2.0  18     c_    si_   *7      113.5000     44.4000       
+ 2.0  18     n_    si_   *6      113.5000     44.4000       
+ 2.0  18     o_    si_   *5      113.1000     42.3000       
+ 2.0  18     s_    si_   *4      113.1000     42.3000       
+ 2.0  18     h_    si_   *2      112.0000     31.8000       
+ 2.0  18     f_    si_   *3      117.3000     44.1000       
+ 2.0  18     si_   si_   *1      113.4000     33.3000       
+ 2.0  18     *     si_   *       113.5000     44.4000       
+                                                            
+
+
+
+#torsion_1      cvff_auto
+
+> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
+
+!Ver  Ref     I     J      K      L           Kphi        n           Phi0
+!---- ---    ----  ----   ----   ----      -------      ------     -------
+ 2.0  18     *     c_     n3n_   *          0.0500        3         0.
+ 2.0  18     *     c'_    n3n_   *          0.7000        2       180.
+ 2.0  18     *     cp_    n3n_   *          0.5000        2       180.
+ 2.0  18     *     c=_    n3n_   *          0.5000        2       180.
+ 2.0  18     *     c=_1   n3n_   *          0.7000        2       180.
+ 2.0  18     *     c=_2   n3n_   *          0.7000        2       180.
+ 2.0  18     *     c=_3   n3n_   *          0.7000        2       180.
+ 2.0  18     *     ct_    n3n_   *          0.0000        0         0.
+ 2.0  18     *     na_    n3n_   *          0.0000        0         0.
+ 2.0  18     *     n_     n3n_   *          0.0500        2       180.
+ 2.0  18     *     n3n_   n3n_   *          0.0500        2       180.
+ 2.0  18     *     np_    n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_    n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_1   n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_2   n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_3   n3n_   *          0.0500        2       180.
+ 2.0  18     *     o_     n3n_   *          0.3000        3         0.
+ 2.0  18     *     s_     n3n_   *          0.3000        2         0.
+ 2.0  18     *     si_    n3n_   *          0.0500        3         0.
+ 2.0  18     *     c_     c_     *          0.1580        3         0.
+ 2.0  18     *     c_     c'_    *          0.0000        0         0.
+ 2.0  18     *     c_     cp_    *          0.0000        0         0.
+ 2.0  18     *     c_     c=_    *          0.2110        3         0.
+ 2.0  18     *     c_     c=_1   *          0.2110        3         0.
+ 2.0  18     *     c_     c=_2   *          0.2110        3         0.
+ 2.0  18     *     c_     c=_3   *          0.2110        3         0.
+ 2.0  18     *     c_     ct_    *          0.0000        0         0.
+ 2.0  18     *     c_     na_    *          0.0500        3         0.
+ 2.0  18     *     c_     n_     *          0.0000        0         0.
+ 2.0  18     *     c_     np_    *          0.0000        0         0.
+ 2.0  18     *     c_     n=_    *          0.0000        0         0.
+ 2.0  18     *     c_     n=_1   *          0.0000        0         0.
+ 2.0  18     *     c_     n=_2   *          0.0000        0         0.
+ 2.0  18     *     c_     n=_3   *          0.0000        0         0.
+ 2.0  18     *     c_     o_     *          0.1300        3         0.
+ 2.0  18     *     c_     s_     *          0.1367        3         0.
+ 2.0  18     *     c_     p_     *          0.0000        0         0.
+ 2.0  18     *     c_     si_    *          0.1111        3         0.
+ 2.0  18     *     c'_    c'_    *          0.4500        2       180.
+ 2.0  18     *     c'_    cp_    *          2.5000        2       180.
+ 2.0  18     *     c'_    c=_    *          0.4500        2       180.
+ 2.0  18     *     c'_    c=_1   *          0.4500        2       180.
+ 2.0  18     *     c'_    c=_2   *          0.4500        2       180.
+ 2.0  18     *     c'_    c=_3   *          0.4500        2       180.
+ 2.0  18     *     c'_    ct_    *          0.0000        0         0.
+ 2.0  18     *     c'_    n_     *          3.2000        2       180.
+ 2.0  18     *     c'_    n_     h_         1.2000        2       180.
+ 2.0  18     *     c'_    n=_    *          0.9000        2       180.
+ 2.0  18     *     c'_    n=_1   *          0.9000        2       180.
+ 2.0  18     *     c'_    n=_2   *          0.9000        2       180.
+ 2.0  18     *     c'_    n=_3   *          0.9000        2       180.
+ 2.0  18     *     c'_    np_    *          5.0000        2       180.
+ 2.0  18     *     c'_    np_    h          1.0000        2       180.
+ 2.0  18     *     c'_    o_     *          2.2500        2       180.
+ 2.0  18     *     c'_    op_    *          2.2500        2       180.
+ 2.0  18     *     c'_    s_     *          1.5000        2       180.
+ 2.0  18     *     c'_    sp_    *          1.5000        2       180.
+ 2.0  18     *     c'_    si_    *          0.0000        0         0.
+ 2.0  18     *     cp_    cp_    *          3.0000        2       180.
+ 2.0  18     *     cp_    c=_    *          0.5000        2       180.
+ 2.0  18     *     cp_    c=_1   *          0.5000        2       180.
+ 2.0  18     *     cp_    c=_2   *          0.5000        2       180.
+ 2.0  18     *     cp_    c=_3   *          0.5000        2       180.
+ 2.0  18     *     cp_    ct_    *          0.0000        0         0.
+ 2.0  18     *     cp_    na_    *          2.2500        2       180.
+ 2.0  18     *     cp_    n_     *          2.2500        2       180.
+ 2.0  18     *     cp_    np_    *          2.0000        2       180.
+ 2.0  18     *     cp_    np_    h_         1.0000        2       180.
+ 2.0  18     *     cp_    n=_    *          1.2500        2       180.
+ 2.0  18     *     cp_    n=_1   *          1.2500        2       180.
+ 2.0  18     *     cp_    n=_2   *          1.2500        2       180.
+ 2.0  18     *     cp_    n=_3   *          1.2500        2       180.
+ 2.0  18     *     cp_    o_     *          1.8000        2       180.
+ 2.0  18     *     cp_    o_     h_         0.7500        2       180.
+ 2.0  18     *     cp_    op_    *          6.0000        2       180.
+ 2.0  18     *     cp_    s_     *          1.5000        2       180.
+ 2.0  18     *     cp_    sp_    *          6.0000        2       180.
+ 2.0  18     *     cp_    si_    *          0.1667        3         0.
+ 2.0  18     *     cp_    p_     *          0.2500        3         0.
+ 2.0  18     *     c=_    c=_    *          4.0750        2       180.
+ 2.0  18     *     c=_3   c=_3   *          4.0750        2       180.
+ 2.0  18     *     c=_1   c=_3   *          4.0750        2       180.
+ 2.0  18     *     c=_2   c=_2   *          3.0000        2       180.
+ 2.0  18     *     c=_1   c=_1   *          0.6250        2       180.
+ 2.0  18     *     c=_1   c=_2   *          0.6250        2       180.
+ 2.0  18     *     c=_2   c=_3   *          0.6250        2       180.
+ 2.0  18     *     c=_    ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_    na_    *          0.0000        0         0.
+ 2.0  18     *     c=_    n_     *          1.2500        2       180.
+ 2.0  18     *     c=_    np_    *          1.5000        2       180.
+ 2.0  18     *     c=_    np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_1   ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_1   na_    *          0.0000        0         0.
+ 2.0  18     *     c=_1   n_     *          1.2500        2       180.
+ 2.0  18     *     c=_1   np_    *          1.5000        2       180.
+ 2.0  18     *     c=_1   np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_2   ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_2   na_    *          0.0000        0         0.
+ 2.0  18     *     c=_2   n_     *          1.2500        2       180.
+ 2.0  18     *     c=_2   np_    *          1.5000        2       180.
+ 2.0  18     *     c=_2   np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_3   ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_3   na_    *          0.0000        0         0.
+ 2.0  18     *     c=_3   n_     *          1.2500        2       180.
+ 2.0  18     *     c=_3   np_    *          1.5000        2       180.
+ 2.0  18     *     c=_3   np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_    n=_    *          8.1500        2       180.
+ 2.0  18     *     c=_3   n=_3   *          8.1500        2       180.
+ 2.0  18     *     c=_1   n=_3   *          8.1500        2       180.
+ 2.0  18     *     c=_3   n=_1   *          8.1500        2       180.
+ 2.0  18     *     c=_2   n=_2   *          2.5000        2       180.
+ 2.0  18     *     c=_1   n=_1   *          0.6250        2       180.
+ 2.0  18     *     c=_1   n=_2   *          0.6250        2       180.
+ 2.0  18     *     c=_2   n=_1   *          0.6250        2       180.
+ 2.0  18     *     c=_2   n=_3   *          0.6250        2       180.
+ 2.0  18     *     c=_3   n=_2   *          0.6250        2       180.
+ 2.0  18     *     c=_    o_     *          0.9000        2       180.
+ 2.0  18     *     c=_    op_    *          4.0000        2       180.
+ 2.0  18     *     c=_    s_     *          1.5000        2       180.
+ 2.0  18     *     c=_    sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_    si_    *          0.2110        3         0.
+ 2.0  18     *     c=_    p_     *          1.2500        2       180.
+ 2.0  18     *     c=_1   o_     *          0.9000        2       180.
+ 2.0  18     *     c=_1   op_    *          4.0000        2       180.
+ 2.0  18     *     c=_1   s_     *          1.5000        2       180.
+ 2.0  18     *     c=_1   sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_1   si_    *          0.2110        3         0.
+ 2.0  18     *     c=_1   p_     *          1.2500        2       180.
+ 2.0  18     *     c=_2   o_     *          0.9000        2       180.
+ 2.0  18     *     c=_2   op_    *          4.0000        2       180.
+ 2.0  18     *     c=_2   s_     *          1.5000        2       180.
+ 2.0  18     *     c=_2   sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_2   si_    *          0.2110        3         0.
+ 2.0  18     *     c=_2   p_     *          1.2500        2       180.
+ 2.0  18     *     c=_3   o_     *          0.9000        2       180.
+ 2.0  18     *     c=_3   op_    *          4.0000        2       180.
+ 2.0  18     *     c=_3   s_     *          1.5000        2       180.
+ 2.0  18     *     c=_3   sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_3   si_    *          0.2110        3         0.
+ 2.0  18     *     c=_3   p_     *          1.2500        2       180.
+ 2.0  18     *     c+_    n_     *          3.4000        2       180.
+ 2.0  18     *     ct_    ct_    *          0.0000        0         0.
+ 2.0  18     *     ct_    na_    *          0.0000        0         0.
+ 2.0  18     *     ct_    n_     *          0.0000        0         0.
+ 2.0  18     *     ct_    np_    *          0.0000        0         0.
+ 2.0  18     *     ct_    o_     *          0.0000        0         0.
+ 2.0  18     *     ct_    s_     *          0.0000        0         0.
+ 2.0  18     *     ct_    si_    *          0.0000        0         0.
+ 2.0  18     *     na_    na_    *          0.2500        3         0.
+ 2.0  18     *     na_    n_     *          0.0000        0         0.
+ 2.0  18     *     na_    np_    *          0.0000        0         0.
+ 2.0  18     *     na_    n=_    *          0.0000        0         0.
+ 2.0  18     *     na_    n=_1   *          0.0000        0         0.
+ 2.0  18     *     na_    n=_2   *          0.0000        0         0.
+ 2.0  18     *     na_    n=_3   *          0.0000        0         0.
+ 2.0  18     *     na_    o_     *          0.0975        3         0.
+ 2.0  18     *     na_    s_     *          0.0975        3         0.
+ 2.0  18     *     na_    si_    *          0.0667        3         0.
+ 2.0  18     *     n_     n_     *          0.3750        2       180.
+ 2.0  18     *     n_     np_    *          0.7500        2       180.
+ 2.0  18     *     n_     np_    h_         0.3750        2       180.
+ 2.0  18     *     n_     n=_    *          0.7500        2       180.
+ 2.0  18     *     n_     n=_1   *          0.7500        2       180.
+ 2.0  18     *     n_     n=_2   *          0.7500        2       180.
+ 2.0  18     *     n_     n=_3   *          0.7500        2       180.
+ 2.0  18     *     n_     o_     *          0.5000        2       180.
+ 2.0  18     *     n_     s_     *          0.5000        2       180.
+ 2.0  18     *     n_     si_    *          0.0000        0         0.
+ 2.0  18     *     np_    n=_    *          1.5000        2       180.
+ 2.0  18     *     np_    n=_1   *          1.5000        2       180.
+ 2.0  18     *     np_    n=_2   *          1.5000        2       180.
+ 2.0  18     *     np_    n=_3   *          1.5000        2       180.
+ 2.0  18     *     np_    np_    *         11.0000        2       180.
+ 2.0  18     *     np_    o_     *          1.0000        2       180.
+ 2.0  18     *     np_    op_    *         11.0000        2       180.
+ 2.0  18     *     np_    s_     *          1.0000        2       180.
+ 2.0  18     *     np_    sp_    *         10.0000        2       180.
+ 2.0  18     *     np_    si_    *          0.2500        2       180.
+ 2.0  18     h_    np_    n=_    *          0.7500        2       180.
+ 2.0  18     h_    np_    n=_1   *          0.7500        2       180.
+ 2.0  18     h_    np_    n=_2   *          0.7500        2       180.
+ 2.0  18     h_    np_    n=_3   *          0.7500        2       180.
+ 2.0  18     h_    np_    np_    *          5.5000        2       180.
+ 2.0  18     h_    np_    o_     *          0.5000        2       180.
+ 2.0  18     h_    np_    op_    *         5.50000        2       180.
+ 2.0  18     h_    np_    s_     *          0.5000        2       180.
+ 2.0  18     h_    np_    sp_    *          5.5000        2       180.
+ 2.0  18     h_    np_    si_    *          0.1250        2       180.
+ 2.0  18     *     n=_    n=_    *         15.0000        2       180.
+ 2.0  18     *     n=_3   n=_3   *         15.0000        2       180.
+ 2.0  18     *     n=_1   n=_3   *         15.0000        2       180.
+ 2.0  18     *     n=_2   n=_2   *          7.5000        2       180.
+ 2.0  18     *     n=_1   n=_1   *          1.5000        2       180.
+ 2.0  18     *     n=_1   n=_2   *          1.5000        2       180.
+ 2.0  18     *     n=_2   n=_3   *          1.5000        2       180.
+ 2.0  18     *     n=_    o_     *          0.7000        2       180.
+ 2.0  18     *     n=_    s_     *          0.7000        2       180.
+ 2.0  18     *     n=_    si_    *          0.2333        2       180.
+ 2.0  18     *     n=_1   o_     *          0.7000        2       180.
+ 2.0  18     *     n=_1   s_     *          0.7000        2       180.
+ 2.0  18     *     n=_1   si_    *          0.2333        2       180.
+ 2.0  18     *     n=_2   o_     *          0.7000        2       180.
+ 2.0  18     *     n=_2   s_     *          0.7000        2       180.
+ 2.0  18     *     n=_2   si_    *          0.2333        2       180.
+ 2.0  18     *     n=_3   o_     *          0.7000        2       180.
+ 2.0  18     *     n=_3   s_     *          0.7000        2       180.
+ 2.0  18     *     n=_3   si_    *          0.2333        2       180.
+ 2.0  22     *     o_     o_     *          5.0000        3         0.
+ 2.0  22     *     o_     s_     *          5.0000        3         0.
+ 2.0  18     *     o_     si_    *          0.3333        3         0.
+ 2.0  18     *     o_     p_     *          0.3750        3         0.
+ 2.0  18     *     s_     s_     *          5.5000        2         0.
+ 2.0  18     *     s_     si_    *          0.2333        3         0.
+ 2.0  18     *     s_     p_     *          0.3750        3         0.
+ 2.0  18     *     si_    si_    *          0.1667        3         0.
+ 2.0  18     *     si_    p_     *          0.0000        3         0.
+                                                                      
+                                                                      
+                                                                      
+
+#out_of_plane	cvff_auto
+
+> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
+
+!Ver  Ref     I     J     K     L           Kchi        n           Chi0
+!---- ---    ----  ----  ----  ----      -------      ------     -------
+ 2.0  18     *     c'_   *      *        10.0000        2       180.0000
+ 2.0  18     *     cp_   *      *         0.3700        2       180.0000
+ 2.0  18     *     c=_   *      *        11.1000        2       180.0000
+ 2.0  18     *     n_    *      *         0.0500        2       180.0000
+ 2.0  18     *     np_   *      *         0.3700        2       180.0000
+
+
+#nonbond(12-6)	cvff 
+
+@type A-B
+@combination geometric
+
+> E = Aij/r^12 - Bij/r^6
+> where  Aij = sqrt( Ai * Aj )
+>        Bij = sqrt( Bi * Bj )
+
+!Ver  Ref     I           A             B 
+!---- ---    ----    -----------   -----------
+ 1.0   1     h         7108.4660      32.87076
+ 1.0   1     cg     1790340.7240     528.48190
+ 1.0   1     o'      272894.7846     498.87880
+ 1.8  14     oz      272894.7846     498.87880
+ 1.0   1     n      2266872.4000    1230.55700
+ 1.0   1     c'     2968753.3590    1325.70810
+ 1.0   1     c      1981049.2250    1125.99800
+ 1.0   1     hn       0.00000001       0.00000
+ 1.0   1     s       365906.4000     250.80000
+ 1.3   6     s'     1395550.1000     956.80800 
+ 1.0   1     o*      629358.0000     625.50000
+ 2.3  25     ospc    629358.0000     625.50000
+ 2.3  25     otip    582000.0000     595.00000
+ 1.0   1     h*       0.00000001       0.00000
+ 2.3  25     hspc     0.00000001       0.00000
+ 2.3  25     htip     0.00000001       0.00000
+ 1.0   1     p      6025894.0000    2195.60000
+ 2.0  20     ca+     119025.0000     240.25000
+ 1.0   1     si     3149175.0000     710.00000
+ 1.8  14     sz     3149175.0000     710.00000
+ 1.0   1     f       201106.0000     235.20000
+ 1.0   1     cl     1059166.0000     541.00000
+ 1.0   1     br     3572030.0000    1195.00000
+ 1.0   1     Na       14000.0000     300.00000
+ 1.0   1     Cl    25552052.0000    3307.00450
+ 1.0   1     Br    34375640.0000    3517.84460
+ 1.3   9     ar     2312930.0000    1484.09200
+ 2.4  30     he        6315.5582      22.64953
+ 1.0   1     nu       0.00000001       0.00000
+ 2.1  27     Al     3784321.4254   11699.84934
+ 2.1  27     Au     4603936.5046   13692.05223
+ 2.1  27     Pb    24856948.1942   23280.48320
+ 2.1  27     Ni      955901.6916    6768.92014
+ 2.1  27     Pd     2581174.9390   10078.92459
+ 2.1  27     Pt     4576819.9618   16963.30818
+ 2.1  27     Ag     3712095.6064   10865.51833
+ 2.1  27     Cu     1007210.0670    6166.70278
+ 2.1  27     Cr     1222517.4049    7523.46700
+ 2.1  27     Fe     1186612.1982    7590.28296
+ 2.1  27     Li     5192358.6600    9916.81768
+ 2.1  27     Mo     5869689.0344   21298.66304
+ 2.1  27     W      7876811.6340   27853.23915
+ 2.2  29     al    11422865.0000    2282.96606
+ 2.1  27     mg     3149175.0000     710.00000
+ 2.1  27     K     24856948.1942   23280.48320
+
+
+#bond_increments        cvff
+
+!Ver  Ref     I     J       DeltaIJ     DeltaJI
+!---- ---    ----  ----     -------     -------
+ 2.3  23     no    o-        0.1684     -0.1684             
+ 2.3  23     no    cp       -0.1792      0.1792             
+ 2.0  18     c'    cp       -0.1792      0.1792             
+ 1.0   1     c     cr        0.0000      0.0000             
+ 1.0   1     c     ci        0.0000      0.0000             
+ 1.0   1     c     n1        0.1000     -0.1000             
+ 1.0   1     c     s1       -0.1000      0.1000             
+ 1.0   1     c'    o-        0.0700     -0.5700             
+ 1.0   1     ci    h        -0.2300      0.2300             
+ 1.0   1     ci    ci        0.0000      0.0000             
+ 1.0   1     ci    ni        0.3200     -0.0700             
+ 1.0   1     cr    n         0.3800     -0.3800             
+ 1.0   1     cr    n1        0.5000      0.0000             
+ 1.0   1     cr    n2        0.0000      0.0000             
+ 1.0   1     cr    n=        0.4000     -0.4000             
+ 1.0   1     n     hn       -0.2800      0.2800             
+ 1.0   1     n     lp        0.0000      0.0000             
+ 1.0   1     n1    hn        0.0000      0.5000             
+ 1.0   1     n1    lp        0.0000      0.0000             
+ 1.0   1     n2    hn       -0.2800      0.2800             
+ 1.0   1     n2    lp        0.0000      0.0000             
+ 1.0   1     n3    hn       -0.1400      0.1400             
+ 1.0   1     n3    lp        0.0000      0.0000             
+ 1.0   1     n4    hn       -0.1100      0.3600             
+ 1.0   1     n4    lp        0.0000      0.0000             
+ 1.0   1     np    hn       -0.2800      0.2800             
+ 1.0   1     np    lp        0.0000      0.0000             
+ 1.0   1     ni    hn       -0.3600      0.3600             
+ 1.0   1     ni    lp        0.0000      0.0000             
+ 1.0   1     o     ho       -0.2233      0.2233             
+ 1.0   1     o     lp        0.0000      0.0000             
+ 1.0   1     oh    ho       -0.3500      0.3500             
+ 1.0   1     oh    lp        0.0000      0.0000             
+ 1.0   1     o*    h*       -0.4100      0.4100             
+ 2.3  25     ospc  hspc     -0.4100      0.4100             
+ 2.3  25     otip  htip     -0.4170      0.4170             
+ 1.0   1     o*    lp        0.0000      0.0000             
+ 1.0   1     o-    p        -0.8500      0.3500             
+ 2.0  18     s-    p        -0.6824      0.1824
+ 1.8  14     oz    sz       -0.1500      0.1500             
+ 1.0   1     sh    hs       -0.1000      0.1000             
+ 1.0   1     sh    lp        0.0000      0.0000             
+ 1.0   1     s1    s1        0.0000      0.0000             
+ 1.0   1     h     p         0.1000     -0.1000             
+ 1.8  14     h     sz        0.0200     -0.0200             
+ 1.3   4     d     d         0.0         0.0                
+ 1.0   1     p     lp        0.0000      0.0000             
+ 1.0   1     f     lp        0.0000      0.0000             
+ 1.0   1     cl    lp        0.0000      0.0000             
+ 1.0   1     br    lp        0.0000      0.0000             
+ 1.0   1     c     c         0.0000      0.0000             
+ 1.0   1     c     c'        0.0000      0.0000             
+ 1.0   1     c     cp        0.0000      0.0000             
+ 1.0   1     c     c5        0.0000      0.0000             
+ 1.0   1     c     cs        0.0000      0.0000             
+ 1.0   1     c     c=        0.1000     -0.1000             
+ 1.0   1     c     c=1       0.1000     -0.1000             
+ 1.0   1     c     c=2       0.1000     -0.1000             
+ 2.0  18     c     c-        0.0865     -0.0865             
+ 1.2   3     c     ct        0.0400     -0.0400             
+ 1.0   1     c     n3        0.2200     -0.2200             
+ 1.0   1     c     n         0.2200     -0.2200             
+ 1.0   1     c     n2        0.0000      0.0000             
+ 1.0   1     c     n=        0.1100     -0.1100             
+ 1.0   1     c     n=1       0.1100     -0.1100             
+ 1.0   1     c     n=2       0.1100     -0.1100             
+ 1.0   1     c     np        0.1100     -0.1100             
+ 1.0   1     c     n4        0.4200     -0.1700             
+ 1.3   5     c     nt        0.1000     -0.1000             
+ 2.0  18     c     nz        0.3640     -0.3640             
+ 1.0   1     c     o         0.1500     -0.1500             
+ 1.0   1     c     oh        0.0300     -0.0300             
+ 2.0  18     c     oz        0.1742     -0.1742             
+ 2.0  18     c     op        0.3957     -0.3957             
+ 1.0   1     c     s        -0.0500      0.0500             
+ 1.0   1     c     sh       -0.1000      0.1000             
+ 2.0  18     c     sp        0.1180     -0.1180             
+ 2.0  18     c     s'        0.1180     -0.1180             
+ 2.0  18     c     p        -0.0785      0.0785             
+ 1.0   1     c     h        -0.1000      0.1000             
+ 1.0   1     c     f         0.2750     -0.2750             
+ 1.0   1     c     cl        0.2260     -0.2260             
+ 1.0   1     c     br        0.1920     -0.1920             
+ 2.0  18     c     i         0.1120     -0.1120             
+ 1.0   1     c     si        0.0000      0.0000             
+ 2.0  18     c'    c'        0.0000      0.0000             
+ 1.5  11     c'    c5        0.0         0.0                
+ 1.5  11     c'    cs        0.0         0.0                
+ 1.0   1     c'    c=        0.0000      0.0000             
+ 1.0   1     c'    c=1       0.0000      0.0000             
+ 1.0   1     c'    c=2       0.0000      0.0000             
+ 2.0  18     c'    c-       -0.1368      0.1368             
+ 2.0  18     c'    ct       -0.0927      0.0927             
+ 2.0  18     c'    n3       -0.0442      0.0442             
+ 1.0   1     c'    n         0.0000      0.0000             
+ 1.0   1     c'    n2        0.0000      0.0000             
+ 2.0  18     c'    n=        0.0362     -0.0362             
+ 2.0  18     c'    n=1       0.0362     -0.0362             
+ 2.0  18     c'    n=2       0.0362     -0.0362             
+ 2.0  18     c'    np        0.0362     -0.0362             
+ 2.0  18     c'    n4        0.1331      0.1169             
+ 2.0  18     c'    nt        0.1641     -0.1641             
+ 1.0   1     c'    o         0.0300     -0.0300             
+ 1.0   1     c'    oh        0.0300     -0.0300             
+ 2.0  18     c'    oz       -0.0135      0.0135             
+ 1.4  10     c'    op        0.0300     -0.0300             
+ 1.0   1     c'    o'        0.3800     -0.3800             
+ 2.0  18     c'    s        -0.1528      0.1528             
+ 2.0  18     c'    sh       -0.2033      0.2033             
+ 2.0  18     c'    sp       -0.1079      0.1079             
+ 1.3   7     c'    s'        0.0         0.0                
+ 2.0  18     c'    p        -0.3283      0.3283             
+ 1.0   1     c'    h        -0.2132      0.2132             
+ 2.0  18     c'    f         0.1116     -0.1116             
+ 2.0  18     c'    cl       -0.0594      0.0594             
+ 2.0  18     c'    br       -0.1152      0.1152             
+ 2.0  18     c'    i        -0.1291      0.1291             
+ 2.0  18     c'    si       -0.4405      0.4405             
+ 1.0   1     cp    cp        0.0000      0.0000             
+ 1.0   1     cp    c5        0.0000      0.0000             
+ 2.0  18     cp    cs        0.0000      0.0000             
+ 2.0  18     cp    c=        0.0000      0.0000             
+ 2.0  18     cp    c=1       0.0000      0.0000             
+ 2.0  18     cp    c=2       0.0000      0.0000             
+ 2.0  18     cp    c-        0.0424     -0.0424             
+ 2.0  18     cp    ct        0.0852     -0.0852             
+ 2.0  18     cp    n3        0.1216     -0.1216             
+ 1.0   1     cp    n         0.1100     -0.1100             
+ 1.1   2     cp    n2        0.1050     -0.1050             
+ 2.0  18     cp    n=        0.1993     -0.1993             
+ 2.0  18     cp    n=1       0.1993     -0.1993             
+ 2.0  18     cp    n=2       0.1993     -0.1993             
+ 1.0   1     cp    np        0.1100     -0.1100             
+ 2.0  18     cp    n4        0.2989     -0.0489             
+ 2.0  18     cp    nt        0.3230     -0.3230             
+ 1.9  16     cp    o         0.0282     -0.0282             
+ 1.0   1     cp    oh        0.0300     -0.0300             
+ 2.0  18     cp    oz        0.1367     -0.1367             
+ 2.0  18     cp    op        0.3583     -0.3583             
+ 2.0  18     cp    o'        0.3583     -0.3583             
+ 2.0  18     cp    s         0.0282     -0.0282             
+ 2.0  18     cp    sh       -0.0222      0.0222             
+ 2.0  18     cp    sp        0.0732     -0.0732             
+ 2.0  18     cp    s'        0.0732     -0.0732             
+ 2.0  18     cp    p        -0.1267      0.1267             
+ 1.0   1     cp    h        -0.1000      0.1000             
+ 1.0   1     cp    f         0.1300     -0.1300             
+ 1.0   1     cp    cl        0.1020     -0.1020             
+ 1.0   1     cp    br        0.0800     -0.0800             
+ 2.0  18     cp    i         0.0642     -0.0642             
+ 2.0  18     cp    si       -0.2270      0.2270             
+ 1.0   1     c5    c5        0.0000      0.0000             
+ 1.3   6     c5    cs        0.0000      0.0000             
+ 2.0  18     c5    c=        0.0000      0.0000             
+ 2.0  18     c5    c=1       0.0000      0.0000             
+ 2.0  18     c5    c=2       0.0000      0.0000             
+ 2.0  18     c5    c-        0.0424     -0.0424             
+ 2.0  18     c5    ct        0.0852     -0.0852             
+ 2.0  18     c5    n3        0.1216     -0.1216             
+ 1.4  10     c5    n         0.1100     -0.1100             
+ 2.0  18     c5    n2        0.1993     -0.1993             
+ 2.0  18     c5    n=        0.1993     -0.1993             
+ 2.0  18     c5    n=1       0.1993     -0.1993             
+ 2.0  18     c5    n=2       0.1993     -0.1993             
+ 1.0   1     c5    np        0.1400     -0.1400             
+ 2.0  18     c5    n4        0.2989     -0.0489             
+ 2.0  18     c5    nt        0.3230     -0.3230             
+ 1.2   3     c5    o         0.1100     -0.1100             
+ 2.0  18     c5    oh        0.0297     -0.0297             
+ 2.0  18     c5    oz        0.1367     -0.1367             
+ 1.3   8     c5    op        0.1100     -0.1100             
+ 2.0  18     c5    o'        0.3583     -0.3583             
+ 1.2   3     c5    s        -0.1500      0.1500             
+ 2.0  18     c5    sh       -0.0222      0.0222             
+ 2.0  18     c5    sp        0.0732     -0.0732             
+ 2.0  18     c5    s'        0.0732     -0.0732             
+ 2.0  18     c5    p        -0.1267      0.1267             
+ 1.0   1     c5    h        -0.1300      0.1300             
+ 2.0  18     c5    f         0.2589     -0.2589             
+ 2.0  18     c5    cl        0.1163     -0.1163             
+ 2.0  18     c5    br        0.0725     -0.0725             
+ 2.0  18     c5    i         0.0642     -0.0642             
+ 2.0  18     c5    si       -0.2270      0.2270             
+ 2.0  18     cs    cs        0.0000      0.0000             
+ 2.0  18     cs    c=        0.0000      0.0000             
+ 2.0  18     cs    c=1       0.0000      0.0000             
+ 2.0  18     cs    c=2       0.0000      0.0000             
+ 2.0  18     cs    c-        0.0424     -0.0424             
+ 2.0  18     cs    ct        0.0852     -0.0852             
+ 2.0  18     cs    n3        0.1216     -0.1216             
+ 2.0  18     cs    n         0.1993     -0.1993             
+ 2.0  18     cs    n2        0.1993     -0.1993             
+ 2.0  18     cs    n=        0.1993     -0.1993             
+ 2.0  18     cs    n=1       0.1993     -0.1993             
+ 2.0  18     cs    n=2       0.1993     -0.1993             
+ 2.0  18     cs    np        0.1993     -0.1993             
+ 2.0  18     cs    n4        0.2989     -0.0489             
+ 2.0  18     cs    nt        0.3230     -0.3230             
+ 2.0  18     cs    o         0.1367     -0.1367             
+ 2.0  18     cs    oh        0.0297     -0.0297             
+ 2.0  18     cs    oz        0.1367     -0.1367             
+ 2.0  18     cs    op        0.3583     -0.3583             
+ 2.0  18     cs    o'        0.3583     -0.3583             
+ 2.0  18     cs    s         0.0282     -0.0282             
+ 2.0  18     cs    sh       -0.0222      0.0222             
+ 1.3   6     cs    sp       -0.1500      0.1500             
+ 2.0  18     cs    s'        0.0732     -0.0732             
+ 2.0  18     cs    p        -0.1267      0.1267             
+ 1.3   6     cs    h        -0.1300      0.1300             
+ 2.0  18     cs    f         0.2589     -0.2589             
+ 2.0  18     cs    cl        0.1163     -0.1163             
+ 2.0  18     cs    br        0.0725     -0.0725             
+ 2.0  18     cs    i         0.0642     -0.0642             
+ 2.0  18     cs    si       -0.2270      0.2270             
+ 1.0   1     c=    c=        0.0000      0.0000             
+ 2.0  18     c=    c=1       0.0000      0.0000             
+ 2.0  18     c=    c=2       0.0000      0.0000             
+ 2.0  18     c=    c-        0.0424     -0.0424             
+ 2.0  18     c=    ct        0.0852     -0.0852             
+ 2.0  18     c=    n3        0.1216     -0.1216             
+ 2.0  18     c=    n         0.1993     -0.1993             
+ 2.0  18     c=    n2        0.1993     -0.1993             
+ 1.0   1     c=    n=        0.3000     -0.3000             
+ 1.0   1     c=    n=1       0.3000     -0.3000             
+ 1.0   1     c=    n=2       0.3000     -0.3000             
+ 2.0  18     c=    np        0.1993     -0.1993             
+ 2.0  18     c=    n4        0.2989     -0.0489             
+ 2.0  18     c=    nt        0.3230     -0.3230             
+ 2.0  18     c=    o         0.1367     -0.1367             
+ 2.0  18     c=    oh        0.0297     -0.0297             
+ 2.0  18     c=    oz        0.1367     -0.1367             
+ 2.0  18     c=    op        0.3583     -0.3583             
+ 2.0  18     c=    o'        0.3583     -0.3583             
+ 2.0  18     c=    s         0.0282     -0.0282             
+ 2.0  18     c=    sh       -0.0222      0.0222             
+ 2.0  18     c=    sp        0.0732     -0.0732             
+ 2.0  18     c=    s'        0.0732     -0.0732             
+ 2.0  18     c=    p        -0.1267      0.1267             
+ 1.0   1     c=    h        -0.1000      0.1000             
+ 2.0  18     c=    f         0.2589     -0.2589             
+ 2.0  18     c=    cl        0.1163     -0.1163             
+ 2.0  18     c=    br        0.0725     -0.0725             
+ 2.0  18     c=    i         0.0642     -0.0642             
+ 2.0  18     c=    si       -0.2270      0.2270             
+ 2.0  18     c=1   c=1       0.0000      0.0000             
+ 2.0  18     c=1   c=2       0.0000      0.0000             
+ 2.0  18     c=1   c-        0.0424     -0.0424             
+ 2.0  18     c=1   ct        0.0852     -0.0852             
+ 2.0  18     c=1   n3        0.1216     -0.1216             
+ 2.0  18     c=1   n         0.1993     -0.1993             
+ 2.0  18     c=1   n2        0.1993     -0.1993             
+ 1.0   1     c=1   n=        0.3000     -0.3000             
+ 1.0   1     c=1   n=1       0.3000     -0.3000             
+ 1.0   1     c=1   n=2       0.3000     -0.3000             
+ 2.0  18     c=1   np        0.1993     -0.1993             
+ 2.0  18     c=1   n4        0.2989     -0.0489             
+ 2.0  18     c=1   nt        0.3230     -0.3230             
+ 2.0  18     c=1   o         0.1367     -0.1367             
+ 2.0  18     c=1   oh        0.0297     -0.0297             
+ 2.0  18     c=1   oz        0.1367     -0.1367             
+ 2.0  18     c=1   op        0.3583     -0.3583             
+ 2.0  18     c=1   o'        0.3583     -0.3583             
+ 2.0  18     c=1   s         0.0282     -0.0282             
+ 2.0  18     c=1   sh       -0.0222      0.0222             
+ 2.0  18     c=1   sp        0.0732     -0.0732             
+ 2.0  18     c=1   s'        0.0732     -0.0732             
+ 2.0  18     c=1   p        -0.1267      0.1267             
+ 1.0   1     c=1   h        -0.1000      0.1000             
+ 2.0  18     c=1   f         0.2589     -0.2589             
+ 2.0  18     c=1   cl        0.1163     -0.1163             
+ 2.0  18     c=1   br        0.0725     -0.0725             
+ 2.0  18     c=1   i         0.0642     -0.0642             
+ 2.0  18     c=1   si       -0.2270      0.2270             
+ 2.0  18     c=2   c=2       0.0000      0.0000             
+ 2.0  18     c=2   c-        0.0424     -0.0424             
+ 2.0  18     c=2   ct        0.0852     -0.0852             
+ 2.0  18     c=2   n3        0.1216     -0.1216             
+ 2.0  18     c=2   n         0.1993     -0.1993             
+ 2.0  18     c=2   n2        0.1993     -0.1993             
+ 1.0   1     c=2   n=        0.3000     -0.3000             
+ 1.0   1     c=2   n=1       0.3000     -0.3000             
+ 1.0   1     c=2   n=2       0.3000     -0.3000             
+ 2.0  18     c=2   np        0.1993     -0.1993             
+ 2.0  18     c=2   n4        0.2989     -0.0489             
+ 2.0  18     c=2   nt        0.3230     -0.3230             
+ 2.0  18     c=2   o         0.1367     -0.1367             
+ 2.0  18     c=2   oh        0.0297     -0.0297             
+ 2.0  18     c=2   oz        0.1367     -0.1367             
+ 2.0  18     c=2   op        0.3583     -0.3583             
+ 2.0  18     c=2   o'        0.3583     -0.3583             
+ 2.0  18     c=2   s         0.0282     -0.0282             
+ 2.0  18     c=2   sh       -0.0222      0.0222             
+ 2.0  18     c=2   sp        0.0732     -0.0732             
+ 2.0  18     c=2   s'        0.0732     -0.0732             
+ 2.0  18     c=2   p        -0.1267      0.1267             
+ 1.0   1     c=2   h        -0.1000      0.1000             
+ 2.0  18     c=2   f         0.2589     -0.2589             
+ 2.0  18     c=2   cl        0.1163     -0.1163             
+ 2.0  18     c=2   br        0.0725     -0.0725             
+ 2.0  18     c=2   i         0.0642     -0.0642             
+ 2.0  18     c=2   si       -0.2270      0.2270             
+ 2.0  18     c-    c-        0.0000      0.0000             
+ 2.0  18     c-    ct        0.0432     -0.0432             
+ 2.0  18     c-    n3        0.0824     -0.0824             
+ 2.0  18     c-    n         0.1607     -0.1607             
+ 2.0  18     c-    n2        0.1607     -0.1607             
+ 2.0  18     c-    n=        0.1607     -0.1607             
+ 2.0  18     c-    n=1       0.1607     -0.1607             
+ 2.0  18     c-    n=2       0.1607     -0.1607             
+ 2.0  18     c-    np        0.1607     -0.1607             
+ 2.0  18     c-    n4        0.2597     -0.0097             
+ 2.0  18     c-    nt        0.2854     -0.2854             
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+ 2.0  18     sp    br       -0.0034      0.0034             
+ 2.0  18     sp    i        -0.0140      0.0140             
+ 2.0  18     sp    si       -0.3172      0.3172             
+ 2.0  18     s'    s'        0.0000      0.0000             
+ 2.0  18     s'    p        -0.2106      0.2106             
+ 2.0  18     s'    h        -0.1932      0.1932             
+ 2.0  18     s'    f         0.2011     -0.2011             
+ 2.0  18     s'    cl        0.0457     -0.0457             
+ 2.0  18     s'    br       -0.0034      0.0034             
+ 2.0  18     s'    i        -0.0140      0.0140             
+ 2.0  18     s'    si       -0.3172      0.3172             
+ 2.0  18     p     p         0.0000      0.0000             
+ 2.0  18     p     h         0.0356     -0.0356             
+ 2.0  18     p     f         0.3869     -0.3869             
+ 2.0  18     p     cl        0.2544     -0.2544             
+ 2.0  18     p     br        0.2156     -0.2156             
+ 2.0  18     p     i         0.2110     -0.2110             
+ 2.0  18     p     si       -0.1069      0.1069             
+ 1.3   4     h     h         0.0         0.0                
+ 2.0  18     h     f         0.3823     -0.3823             
+ 2.0  18     h     cl        0.2404     -0.2404             
+ 2.0  18     h     br        0.1978     -0.1978             
+ 2.0  18     h     i         0.1923     -0.1923             
+ 1.0   1     h     si        0.0200     -0.0200             
+ 1.3   4     f     f         0.0         0.0                
+ 2.0  18     f     cl       -0.1589      0.1589             
+ 2.0  18     f     br       -0.2099      0.2099             
+ 2.0  18     f     i        -0.2234      0.2234             
+ 2.0  18     f     si       -0.4789      0.4789             
+ 1.3   4     cl    cl        0.0         0.0                
+ 2.0  18     cl    br       -0.0507      0.0507             
+ 2.0  18     cl    i        -0.0623      0.0623             
+ 2.0  18     cl    si       -0.3598      0.3598             
+ 1.3   4     br    br        0.0         0.0                
+ 2.0  18     br    i        -0.0110      0.0110             
+ 2.0  18     br    si       -0.3272      0.3272             
+ 1.3   4     i     i         0.0         0.0                
+ 2.0  18     i     si       -0.3263      0.3263             
+ 2.0  18     si    si        0.0000      0.0000             
+
+#reference 1
+CVFF forcefield file in new format, converted from original format
+file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6
+September 1990
+@Author Biosym Technologies, Inc.
+@Date 13-December-90
+
+#reference 2
+Lone pair lp had incorrect mass of 0.001097.
+Bond increment for n2 cp had the wrong sign.
+@Author Jon Hurley
+@Date 13-December-90
+
+#reference 3
+Adding bond increments for ct, nt bonded to reasonable atoms.
+Adding bond increments for c5-o in furan
+Adding bond increments for c5-s in thiofuran
+In all cases using MOPAC charges as a guide, coupled with preexisting
+bond increments in CVFF which leave little flexibility.
+@Author Paul Saxe
+@Date 13-December-90
+
+#reference 4
+Parameters derived from diatomic bond length and stretching data from
+Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van
+Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and
+Physics, 54th Edition, 1973-1974.
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 5
+Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym.
+The angle parameter force constants are only approximate. Note that
+CVFF has zero torsion parameters defined for these interactions, since
+they are linear. The zero forces the torsion to be skipped, which is
+needed since linear torsions are not well defined.
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 6
+Parameters for thiophene type sulfur derived by Kit Lau, Biosym.
+These parameters replace those in reference 3, which used c5 and s as
+the atoms types.
+@Author Kit Lau
+@Date 28-February-91
+
+#reference 7
+Parameters for thioketone type sulfur derived by Kit Lau, Biosym,
+partly derived from parameters given in S. Dasgupta and W. A. Goddard
+III, J. Chem. Phys. 90, 7207 (1989).
+@Author Kit Lau
+@Date 28-February-91
+
+#reference 8
+Changing parameters so that O in aromatic rings, e.g. furan, is "op"
+rather than "o". The parameters are not yet complete in this version
+and must be worked on in the future.
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 9
+Argon nonbond parameters from 
+D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant
+temperature and constant pressure ensembles in molecular dynamics
+simulations of atomic liquids", Molecular Physics, 51, 1243 (1984).
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 10
+Adding two bond increments: c5-n in analogy to cp-n, and c'-op the
+same as c'-o so that the charges can be assigned as the were in the
+past before some "o"'s became "op"'s. These increments are approximate.
+@Author Paul Saxe
+@Date 12-March-91
+
+#reference 11
+Adding zero increments for c' - c5 or cs bonds.
+@Author Paul Saxe
+@Date 19-March-91
+
+#reference 12
+Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to
+zero because it is linear.
+@Author Paul Saxe
+@Date 17-July-91
+
+#reference 13
+Changing the form of the out-of-plane automatic parameters to reflect
+the documentation.
+@Author Jon Hurley
+@Date 15-Oct-91
+
+#reference 14
+Adding in three new atom types: pz, oz and sz for catalysis to server
+as stubs for user modification. Currently there are simply parameters
+for silicate, copied directly from previous si and o parameters.
+@Author Paul Saxe
+@Date 07-Nov-91
+
+#reference 15
+Adding a  torsion parametr, cp cp o c = 1.8  so that the rotation barrier
+around bond cp-o in anisole  matches the experimental value ~3.0kcal/mole
+and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0
+@Author Shenghua Shi
+@Date 28-Feb-92
+
+#reference 16
+Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91)
+@Author Shenghua Shi
+@Date 3-March-92
+
+#reference 17
+Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, 
+to fit the ab initio results (from polymer).
+@Author Shenghua Shi
+@Date   16-March-92
+
+#reference 18
+Automatic parameter assignment included                                  
+@Author Shenghua Shi
+@Date   18-August-92
+
+#reference 19
+For conjugated systems                                                   
+@Author Shenghua Shi
+@Date   18-August-92
+
+#reference 20
+Atom type for Calcium ion - Ca++ has been changed to ca+                                                  
+@Author Shenghua Shi
+@Date   31-August-92
+
+#reference 21
+Atom type c" has been changed to c*                                                  
+@Author Shenghua Shi
+@Date   19-October-92
+
+#reference 22
+the auto torsion parameters for (* o_ o_ *) and (* o_ s_ *) changed
+from (1.00 3 ) to (5.00 2)
+@Author Shenghua Shi
+@Date   12-July-93
+
+#reference 23
+Atom type no for nitros has been added                                                    
+@Author Tom Thacher 
+@Date   19-October-93
+
+#reference 24
+the atom types (c,co,c3m and c4m) equivalenced to cg
+@Author Shenghua Shi
+@Date   29-October-93
+
+#reference 25
+Atom type ospc and otip added.
+@Author Tom Thacher
+@Date   10-November-94
+
+#reference 26
+Changes for Catalysis2.0
+@Author Clive Freeman
+@Date   02-September-92
+
+#reference 27
+Changes for Catalysis2.0
+Metal parameters from T. Halicioglu and M. Pound, phys. stat. sol. (a) 30, 619, 1975
+@Author Clive Freeman
+@Date   02-September-92
+
+#reference 28
+Changes for Catalysis3.0
+Parameters for Potatssium, Magnesium and Fluorine and Equivalences
+For 1st Approximation Simulations
+@Author Consortium Development Effort
+@Date   07-June-93
+#end
+
+#reference 29
+@Author sml
+@Date 11-September-94
+Added Non-Bonded parameters for type (al)
+#end
+
+#reference 30
+@Author Shyamal Nath
+@Date 01-March-2002  
+Added parameters for helium (he)
+#end
+
+
diff --git a/tools/msi2lmp/biosym_frc_files/cvff_aug.frc b/tools/msi2lmp/biosym_frc_files/cvff_aug.frc
new file mode 100644
index 0000000000..9fcdd30068
--- /dev/null
+++ b/tools/msi2lmp/biosym_frc_files/cvff_aug.frc
@@ -0,0 +1,5180 @@
+!BIOSYM forcefield          1
+!ionic_elements
+! Ver  Ref  Element   Type     Charge   Coordination  Comment
+! ---  ---  -------   ----     ------   ------------  ----------------------------------------------
+! 1.0   1    Si         sz       2.4         0        Tetrahedral Silicon in a Zeolite or Silicate
+! 1.0   1     O         oz      -1.2         0        Oxygen in a Zeolite or Silicate
+! 1.0   1    Al         az       1.4         0        Tetrahedral Aluminum atom in zeolites
+! 1.0   1     P         pz       3.4         0        Phosphorous atom in zeolites
+! 1.0   1    Ga         ga       1.4         0        Gallium atom in zeolites
+! 1.0   1    Ge         ge       2.4         0        Germanium atom in zeolites
+! 1.0   1    Ti       tioc       1.6         6        Titanium (Octahedral) in zeolites
+! 1.0   1    Ti       titd       2.4         0        Titanium (Tetrahedral) in zeolites
+! 1.0   1    Li        li+       1.0         0        Lithium ion in zeolites
+! 1.0   1    Na        na+       1.0         0        Sodium ion in zeolites
+! 1.0   1     K         k+       1.0         0        Potassium ion in zeolites
+! 1.0   1    Rb        rb+       1.0         0        Rubidium ion in zeolites
+! 1.0   1    Cs        cs+       1.0         0        Cesium ion in zeolites
+! 1.0   1    Mg       mg2+       2.0         0        Magnesium ion in zeolites
+! 1.0   1    Ca       ca2+       2.0         0        Calcium ion in zeolites
+! 1.0   1    Ba       ba2+       2.0         0        Barium ion in zeolites
+! 1.0   1    Cu       cu2+       2.0         0        Copper(II) ion in zeolites
+! 1.0   1     F         f-      -1.0         0        Fluoride ion in zeolites
+! 1.0   1    Cl        cl-      -1.0         0        Chloride ion in zeolites
+! 1.0   1    Br        br-      -1.0         0        Bromide ion in zeolites
+! 1.0   1     I         i-      -1.0         0        Iodide ion in zeolites
+! 1.0   1     S        so4       2.8         0        Sulfur in sulphate ion to be used with oz
+!
+! 1.0   2    Si         sy       4.0         0        Tetrahedral Silicon atom in Clays
+! 1.0   2     O         oy      -2.0         0        Oxygen atom in Clays
+! 1.0   2    Al         ay       3.0         6        Octahedral Aluminum atom in Clays
+! 1.0   2    Al        ayt       3.0         0        Tetrahedral Aluminum atom to be used with oy
+! 1.0   2    Na       nac+       1.0         0        Sodium ion in Clays
+! 1.0   2    Mg       mg2c       2.0         0        Octahedral Magnesium ion in Clays
+! 1.0   2    Fe       fe2c       2.0         0        Octahedral Fe(II) ion in clays
+! 1.0   2    Mn       mn4c       4.0         0        Manganese (IV) ion to be used with oy
+! 1.0   2    Mn       mn3c       3.0         0        Manganese (III) ion to be used with oy
+! 1.0   2    Co       co2c       2.0         0        Cobalt (II) ion to be used with oy
+! 1.0   2    Ni       ni2c       2.0         0        Nickel (II) ion to be used with oy
+! 1.0   2    Li       lic+       1.0         0        Lithium ion to be used with oy
+! 1.0   2    Pd       pd2+       2.0         0        Palladium(II)
+! 1.0   2    Ti       ti4c       4.0         0        Titanium (Octahedral) to be used with oy
+! 1.0   2    Sr       sr2c       2.0         0        Strontium ion to be used with oy
+! 1.0   2    Ca       ca2c       2.0         0        Calcium ion to be used with oy
+! 1.0   2    Cl       cly-      -1.0         0        Chloride ion to be used with oy
+! 1.0   2     H       hocl       1.0         0        Hydrogen in hydroxyl group in Clays
+! 1.0   2     P         py       5.0         0        Phosphorous atom to be used with oy
+! 1.0   2     V         vy       4.0         0        Tetrahedral Vanadium to be used with oy
+! 1.0   2     N       nh4+       1.0         0        United atom type for ammonium ion to be used with oy
+! 1.0   2     S       so4y       6.0         0        Sulfur in sulphate ion to be used with oy
+!        
+! 1.0   3    Li       lioh       1.0         0        Lithium ion in water to be used with o*
+! 1.0   3    Na       naoh       1.0         0        Sodium ion in water to be used with o*
+! 1.0   3     K        koh      -1.0         0        Potassium ion in water to be used with o*
+! 1.0   3     F        foh      -1.0         0        Fluoride ion in water to be used with o*
+! 1.0   3    Cl       cloh      -1.0         0        Chloride ion in water to be used with o*
+! 1.0   3    Be       beoh       0.0         0        Beryllium (II) in water to be used with o*
+!
+! 1.0   4    Al         al       0.0         0        Aluminium metal
+! 1.0   4    Na         Na       0.0         0        Sodium metal
+! 1.0   4    Pt         Pt       0.0         0        Platinum metal
+! 1.0   4    Pd         Pd       0.0         0        Palladium metal
+! 1.0   4    Au         Au       0.0         0        Gold metal
+! 1.0   4    Ag         Ag       0.0         0        Silver metal
+! 1.0   4    Sn         Sn       0.0         0        Tin metal
+! 1.0   4     K          K       0.0         0        Potassium metal
+! 1.0   4    Li         Li       0.0         0        Lithium metal
+! 1.0   4    Mo         Mn       0.0         0        Molybdenum metal
+! 1.0   4    Fe         Fe       0.0         0        Iron metal
+! 1.0   4     W          W       0.0         0        Tungsten metal
+! 1.0   4    Ni         Ni       0.0         0        Nickel metal
+! 1.0   4    Cr         Cr       0.0         0        Chromium metal
+! 1.0   4    Cu         Cu       0.0         0        Copper metal
+! 1.0   4    Pb         Pb       0.0         0        Lead metal
+!
+!end_ionic_elements
+!
+!*******************************************************************!
+!                                                                   !
+!  This is a modified version of cvff forcefield which includes     !
+!  Many new atom types for simulations of zeolites and              !
+!  related compounds. While every effort has been made to insure    !
+!  reliability of this forcefield, many of the parameters for this  !
+!  forcefield are still going under extensive testing. Please       !
+!  report both successful applications and problems with this       !
+!  forcefield to:                                                   ! 
+!                                                                   !
+!                                                                   ! 
+!      Biosym Technologies                                          !
+!      9685 Scranton Road                                           !
+!      San Diego, CA 92121, USA                                     !
+!                                                                   !
+!      or through e-mail to:                                        !
+!                                                                   !
+!      mssup@biosym.com                                             !
+!                                                                   !
+!                                                                   !
+!  Also please note that the parameters for the above potential     !
+!  types were derived using Ewald summation and with no bonding     !
+!  between the above atom types. If manual assignment of atom       !
+!  typing is required, you must additionally remove the covalent    !
+!  bonds between atoms of the above types and always use Ewald      !
+!  summation method for summing the Coulombic terms.                !
+!                                                                   !
+!                                   Thank you very much indeed      !
+!                                                                   !
+!*******************************************************************!
+!
+!
+#version cvff.frc	1.2	13-Dec-90
+#version cvff.frc	1.3	28-Feb-91
+#version cvff.frc	1.4	12-Mar-91
+#version cvff.frc	1.5	19-Mar-91
+#version cvff.frc	1.6	17-Jul-91
+#version cvff.frc	1.7	15-Oct-91
+#version cvff.frc	1.8	07-Nov-91
+#version cvff.frc	1.9	09-Mar-92
+#version cvff.frc	2.0	22-Jul-92
+#version cvff.frc	3.0	29-Jul-93
+#version cvff.frc	3.1	26-Aug-94
+#version cvff.frc	3.2	14-Nov-94
+#version cvff.frc	3.3	07-Dec-94
+#version cvff.frc       3.4     15-Dec-94
+
+
+! Currently Insight does not handle version numbers on lines correctly.
+! It uses the first occurence of a line, so when making changes you
+! can either comment the original out temporarily or put the correct
+! line first.
+
+
+
+#define cvff_nocross
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref               Function                Label
+!---- ---   ---------------------------------   ------
+ 2.0  18    atom_types                          cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition                    cvff
+ 2.0  18    morse_bond                          cvff   cvff_auto    
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    nonbond(12-6)                       cvff
+
+
+#define cvff_nocross_nomorse
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 2.0  18    atom_types				cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition			cvff
+ 2.0  18    quadratic_bond			cvff   cvff_auto
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    nonbond(12-6)			cvff
+
+
+#define cvff
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 2.0  18    atom_types				cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition			cvff
+ 2.0  18    morse_bond				cvff   cvff_auto
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    bond-bond				cvff
+ 1.0   1    bond-angle				cvff
+ 1.0   1    angle-angle-torsion_1		cvff
+ 1.0   1    out_of_plane-out_of_plane		cvff
+ 1.0   1    angle-angle				cvff
+ 1.0   1    nonbond(12-6)			cvff
+
+
+
+#define cvff_nomorse
+
+> This is the new format version of the cvff forcefield
+
+!Ver  Ref 		Function		Label
+!---- ---   ---------------------------------	------
+ 2.0  18    atom_types				cvff
+ 1.0   1    equivalence				cvff
+ 2.0  18    auto_equivalence     		cvff_auto
+ 1.0   1    hbond_definition			cvff
+ 2.0  18    quadratic_bond			cvff   cvff_auto
+ 2.0  18    quadratic_angle			cvff   cvff_auto
+ 2.0  18    torsion_1				cvff   cvff_auto
+ 2.0  18    out_of_plane			cvff   cvff_auto
+ 1.0   1    bond-bond				cvff
+ 1.0   1    bond-angle				cvff
+ 1.0   1    angle-angle-torsion_1		cvff
+ 1.0   1    out_of_plane-out_of_plane		cvff
+ 1.0   1    angle-angle				cvff
+ 1.0   1    nonbond(12-6)			cvff
+
+#define cvff_aug
+
+> This specifes the use of the ionic parameter types    
+
+!Ver  Ref               Function                Label
+!---- ---   ---------------------------------   ------
+ 2.0  18    atom_types                          cvff
+ 1.0   1    nonbond(12-6)                       cvff
+
+
+#atom_types	cvff
+
+> Atom type definitions for any variant of cvff
+> Masses from CRC 1973/74 pages B-250.
+
+!Ver  Ref  Type    Mass      Element  Connections   Comment
+!---- ---  ----  ----------  -------  -----------------------------------------
+ 1.0   1    h      1.007970    H           1        Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.  
+ 1.0   1    d      2.014000    H           1        General Deuterium                                           
+ 1.0   1    hn     1.007970    H           1        Hydrogen bonded to N                                        
+ 1.0   1    ho     1.007970    H           1        Hydrogen bonded to O                                        
+ 1.0   1    hp     1.007970    H           1        Hydrogen bonded to P                                        
+ 1.0   1    hs     1.007970    H           1        Hydrogen bonded to S                                        
+ 1.0   1    h*     1.007970    H           1        Hydrogen in water molecule                                  
+ 1.0   1    h$     1.007970    H           1        Hydrogen atom for automatic parameter assignment            
+ 1.0   1    lp     0.001097    L           1        Lone Pair                                                   
+ 1.1   2    lp     1.000000    L           1        Lone Pair                                                   
+ 2.0  18    h+     1.007970    H           1        Charged hydrogen in cations
+ 2.0  18    hc     1.007970    H           1        Hydrogen bonded to carbon
+ 2.0  18    hi     1.007970    H           1        Hydrogen in charged imidazole ring
+ 2.0  18    hw     1.007970    H           1        Hydrogen in water
+ 2.0  18    dw     2.014000    D           1        Deuterium in heivy water
+ 1.0   1    c     12.011150    C           4        Sp3  aliphatic carbon                                  
+ 1.0   1    cg    12.011150    C           4        Sp3 alpha carbon in glycine                                 
+ 1.0   1    c'    12.011150    C           3        Sp2 carbon in carbonyl (C=O) group                          
+ 2.0  21    c*    12.011150    C           3        Carbon in carbonyl  group,   non_amides
+ 2.0  18    c"    12.011150    C           3        Carbon in carbonyl  group,   non_amides
+ 1.0   1    cp    12.011150    C           3        Sp2 aromatic carbon (partial double bonds)                  
+ 1.0   1    cr    12.011150    C           3        Carbon in guanidinium group (HN=C(NH2)2)                    
+ 2.0  18    c+    12.011150    C           3        C in guanidinium group
+ 1.0   1    c-    12.011150    C           3        Carbon in charged carboxylate (COO-) group                  
+ 1.0   1    ca    12.011150    C           4        General amino acid alpha carbon (sp3)                       
+ 1.0   1    c3    12.011150    C           4        Sp3 carbon in methyl (CH3) group                            
+ 1.0   1    cn    12.011150    C           4        Sp3 Carbon bonded to N                                      
+ 1.0   1    c2    12.011150    C           4        Sp3 carbon bonded to 2 H's, 2 heavy atoms                   
+ 1.0   1    c1    12.011150    C           4        Sp3 carbon bonded to 1 H, 3 Heavy atoms                     
+ 1.0   1    c5    12.011150    C           3        Sp2 aromatic carbon in five membered ring                   
+ 1.3   6    cs    12.011150    C           3        Sp2 carbon involved in thiophene                            
+ 1.0   1    c=    12.011150    C           3        Non aromatic end doubly bonded carbon          
+ 2.0  19    c=1   12.011150    C           3        Non aromatic, next to end doubly bonded carbon
+ 2.0  19    c=2   12.011150    C           3        Non aromatic doubly bonded carbon
+ 1.0   1    ct    12.011150    C           2        Sp carbon involved in triple bond                           
+ 1.0   1    ci    12.011150    C           3        Aromatic carbon in a charged imidazole ring (HIS+)          
+ 1.0   1    c$    12.011150    C           4        Carbon atom for automatic parameter assignment              
+ 2.0  18    co    12.011150    C           4        Sp3 carbon in acetals
+ 2.0  18    c3m   12.011150    C           4        Sp3 carbon in 3-membered ring
+ 2.0  18    c4m   12.011150    C           4        Sp3 carbon in 4-membered ring
+ 2.0  18    coh   12.011150    C           4        Sp3 carbon in acetals with hydrogen
+ 2.0  18    c3h   12.011150    C           4        Sp3 carbon in 3-membered ring with hydrogens
+ 2.0  18    c4h   12.011150    C           4        Sp3 carbon in 4-membered ring with hydrogens
+ 2.0  18    ci    12.011150    C           3        Sp2 aromatic carbon in charged imidazole ring (His+)
+ 1.0   1    n     14.006700    N           3        Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)          
+ 3.0  22    no    14.006700    N           3        Sp2 nitrogen in nitro group
+ 1.0   1    n2    14.006700    N           3        Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))    
+ 1.0   1    np    14.006700    N           2        Sp2 aromatic nitrogen (partial double bonds)                
+ 1.0   1    n3    14.006700    N           3        Sp3 nitrogen with three substituents                        
+ 1.0   1    n4    14.006700    N           4        Sp3 nitrogen with four substituents                         
+ 1.0   1    n=    14.006700    N           2        Non aromatic end double bonded nitrogen       
+ 2.0  19    n=1   14.006700    N           2        Non aromatic, next to end doubly bonded carbon
+ 2.0  19    n=2   14.006700    N           2        Non aromatic doubly bonded nitrogen
+ 1.0   1    nt    14.006700    N           1        Sp nitrogen involved in triple bond                         
+ 1.3   4    nz    14.006700    N           1        Sp nitrogen in N2
+ 1.0   1    n1    14.006700    N           3        Sp2 nitrogen in charged arginine                            
+ 1.0   1    ni    14.006700    N           3        Sp2 nitrogen in a charged imidazole ring (HIS+)             
+ 1.0   1    n$    14.006700    N           3        Nitrogen atom for automatic parameter assignment            
+ 2.0  18    na    14.006700    N           3        Sp3 nitrogen in amines
+ 2.0  18    n3m   14.006700    N           3        Sp3 nitrogen in 3- membered ring
+ 2.0  18    n4m   14.006700    N           3        Sp3 nitrogen in 4- membered ring 
+ 2.0  18    n3n   14.00670     N           3        Sp2 nitrogen in 3- membered ring
+ 2.0  18    n4n   14.00670     N           3        Sp2 nitrogen in 4- membered ring
+ 2.0  18    nb    14.006700    N           3        sp2 nitrogen in aromatic amines
+ 2.0  18    nn    14.006700    N           3        sp2 nitrogen in aromatic amines
+ 2.0  18    npc   14.006700    N           3        sp2 nitrogen in 5- or 6- membered ring  bonded to a heavy atom
+ 2.0  18    nh    14.006700    N           3        sp2 nitrogen in 5-or 6-  membered ring  with  hydrogen attached
+ 2.0  18    nho   14.006700    N           3        sp2 nitrogen in 6-  membered ring next to a carbonyl group and with a hydrogen
+ 2.0  18    nh+   14.006700    N           3        protonated  nitrogen in 6- membered ring  with  hydrogen attached
+ 2.0  18    n+    14.006700    N           4        sp3 nitrogen in protonated amines
+ 2.0  18    nr    14.006700    N           3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
+ 1.0   1    o'    15.999400    O           1        Oxygen in carbonyl (C=O) group                              
+ 1.0   1    o     15.999400    O           2        sp3 oxygen in ether or ester groups                         
+ 1.0   1    o-    15.999400    O           1        Oxygen in charged carboxylate (COO-) group                  
+ 1.0   1    oh    15.999400    O           2        Oxygen in hydroxyl (OH) group                               
+ 1.0   1    o*    15.999400    O           2        Oxygen in water molecule                                    
+ 1.3   8    op    15.999400    O           2        Oxygen in aromatic rings. e.g. furan
+ 1.0   1    of    15.999400    O           2        Oxygen in                                     
+ 1.0   1    o$    15.999400    O           2        Oxygen atom for automatic parameter assignment              
+ 2.0  18    oc    15.999400    O           2        sp3 oxygen in ether or acetals
+ 2.0  18    oe    15.999400    O           2        sp3 oxygen in ester
+ 2.0  18    o3e   15.999400    O           2        sp3 oxygen in three membered ring
+ 2.0  18    o4e   15.999400    O           2        sp3 oxygen in four membered ring
+ 1.0   1    s     32.064000    S           2        Sulfur in methionine (C-S-C) group                          
+ 1.0   1    s1    32.064000    S           2        Sulfur involved in S-S disulfide bond                       
+ 1.0   1    sh    32.064000    S           2        Sulfur in sulfhydryl (-SH) group                            
+ 1.3   6    sp    32.064000    S           2        Sulfur in thiophene                                         
+ 1.3   7    s'    32.064000    S           2        Sulfur in thioketone (>C=S) group
+ 1.0   1    s$    32.064000    S           2        Sulfur atom for automatic parameter assignment              
+ 2.0  18    sc    32.064000    S           2        sp3 sulfur in methionines (C-S-C) group
+ 2.0  18    s3e   32.06400     S           2        Sulfur in three membered ring
+ 2.0  18    s4e   32.06400     S           2        Sulfur in four membered ring
+ 2.0  18    s-    32.064000    S           1        Sulfur bonded to something then bonded to another partial double O or S
+ 1.0   1    p     30.973800    P           4        General phosphorous atom                                    
+ 1.0   1    p$    30.973800    P           4        Phosphorous atom for automatic parameter assignment         
+ 2.0  18    ca+   40.079800    Ca          0        Calcium ion - Ca++, mass = mass of Ca - 2*electron mass.    
+ 1.0   1    f     18.998400    F           1        Fluorine bonded to a carbon                                 
+ 1.0   1    cl    35.453000    Cl          1        Chlorine bonded to a carbon                                 
+ 1.0   1    br    79.909000    Br          1        Bromine bonded to a carbon                                  
+ 1.3   4    i    126.9045      I           1        Covalently bound Iodine
+ 1.0   1    si    28.086000    Si          4        Silicon atom (General)                                               
+ 1.0   1    nu    12.000000    H           0        NULL atom for relative free energy                          
+ 1.0   1    Cl    35.453000    Cl          1        Chloride ion  Cl-                                           
+ 1.0   1    Br    79.904000    Br          1        Bromide ion   Br-                                           
+ 1.0   1    Na    22.989800    Na          1        Sodium ion                                                  
+ 1.3   9    ar    39.948       Ar          0        Argon
+ 3.1  23    sz    28.086000    Si          1        Silicon atom in zeolites
+ 3.2  24    sy    28.086000    Si          1        Tetrahedral Silicon atom in Clays
+ 3.1  23    oz    15.999400    O           1        Oxygen atom in zeolites
+ 3.2  24    oy    15.999400    O           1        Oxygen atom in Clays
+ 3.1  23    az    26.981539    Al          1        Tetrahedral Aluminum atom in zeolites 
+ 3.2  24    ay    26.981539    Al          1        Octahedral Aluminum atom in Clays 
+ 3.2  34    ayt   26.981539    Al          1        Tetrahedral Aluminum atom to be used with oy
+ 3.1  23    pz    30.973800    P           1        Phosphorous atom in zeolites
+ 3.1  34    py    30.973800    P           1        Phosphorous atom to be used with oy
+ 3.1  23    ga    69.723000    Ga          1        Gallium atom in zeolites
+ 3.1  23    ge    72.610000    Ge          1        Germanium atom in zeolites
+ 3.1  23    tioc  47.880000    Ti          1        Titanium (Octahedral) in zeolites
+ 3.1  35    ti4c  47.880000    Ti          1        Titanium (Octahedral) to be used with oy
+ 3.1  23    titd  47.880000    Ti          1        Titanium (Tetrahedral) in zeolites
+ 3.1  23    li+    6.941000    Li          1        Lithium ion in zeolites
+ 3.3  25    lic+   6.941000    Li          1        Lithium ion to be used with oy in Clays
+ 3.4  30    lioh   6.941000    Li          1        Lithium ion in water to be used with o*
+ 3.1  23    na+   22.989800    Na          1        Sodium ion in zeolites
+ 3.2  24    nac+  22.989800    Na          1        Sodium ion in Clays
+ 3.4  30    naoh  22.989800    Na          1        Sodium ion in water to be used with o*
+ 3.1  23    k+    39.098300    K           1        Potassium ion in zeolites
+ 3.4  30    koh   39.098300    K           1        Potassium ion in water to be used with o*
+ 3.1  23    rb+   85.467800    Rb          1        Rubidium ion in zeolites
+ 3.1  23    cs+  132.905430    Cs          1        Cesium ion in zeolites
+ 3.1  36    nh4+  14.006740    N           1        United atom type for ammonium ion to be used with oy
+ 3.1  23    mg2+  24.305000    Mg          1        Magnesium ion in zeolites
+ 3.2  24    mg2c  24.305000    Mg          1        Octahedral Magnesium ion in Clays
+ 3.3  25    mn4c  54.938050    Mn          1        Manganese (IV) ion to be used with oy in Clays
+ 3.3  25    mn3c  54.938050    Mn          1        Manganese (III) ion to be used with oy in Clays
+ 3.3  25    co2c  58.933200    Co          1        Cobalt (II) ion to be used with oy in Clays
+ 3.3  25    ni2c  58.690000    Ni          1        Nickel (II) ion to be used with oy in Clays
+ 3.1  23    ca2+  40.078000    Ca          1        Calcium ion in zeolites
+ 3.1  35    ca2c  40.078000    Ca          1        Calcium ion to be used with oy in Clays
+ 3.1  35    sr2c  87.620000    Sr          1        Strontium ion to be used with oy in Clays
+ 3.1  23    ba2+ 137.327000    Ba          1        Barium ion in zeolites
+ 3.1  23    cu2+  63.546000    Cu          1        Copper(II) ion in zeolites
+ 3.2  24    fe2c  55.847000    Fe          1        Octahedral Fe(II) ion in clays
+ 3.1  26    f-    18.998403    F           1        Fluoride ion in zeolites
+ 3.4  33    beoh   9.012182    Be          4        Beryllium (II) in water to be used with o*
+ 3.4  30    foh   18.998400    F           1        Fluoride ion in water to be used with o*
+ 3.1  23    cl-   35.452700    Cl          1        Chloride ion in zeolites
+ 3.4  30    cloh  35.452700    Cl          1        Chloride ion in water to be used with o*
+ 3.4  36    cly-  35.452700    Cl          1        Chloride ion to be used with oy in Clays
+ 3.1  23    br-   79.904000    Br          1        Bromide ion in zeolites
+ 3.1  23    i-   126.904470    I           1        Iodide ion in zeolites
+ 3.1  23    so4   32.066000    S           1        Sulfur in sulphate ion to be used with oz
+ 3.1  36    so4y  32.066000    S           1        Sulfur in sulphate ion to be used with oy in Clays
+ 3.2  24    hocl   1.008000    H           1        Hydrogen in hydroxyl group in Clays     
+ 3.2  27    pd2+   106.4200    Pd          4        Palladium(II)                           
+ 3.2  34    vy    50.941500    V           4        Tetrahedral Vanadium to be used with oy             
+ 2.1  26    al    26.982000    Al          0        Aluminium metal
+ 2.1  26    Na    22.990000    Na          0        Sodium metal
+ 2.1  26    Pt   195.090000    Pt          0        Platinum metal
+ 2.1  26    Pd   106.400000    Pd          0        Palladium metal
+ 2.1  26    Au   196.967000    Au          0        Gold metal
+ 2.1  26    Ag   107.868000    Ag          0        Silver metal
+ 2.1  26    Sn   118.690000    Sn          0        Tin metal
+ 2.1  26    K     39.102000    K           0        Potassium metal
+ 2.1  26    Li     6.940000    Li          0        Lithium metal
+ 2.1  26    Mo    95.940000    Mo          0        Molybdenum metal
+ 2.1  26    Fe    55.847000    Fe          0        Iron metal
+ 2.1  26    W    183.850000    W           0        Tungsten metal
+ 2.1  26    Ni    58.710000    Ni          0        Nickel metal
+ 2.1  26    Cr    51.996000    Cr          0        Chromium metal
+ 2.1  26    Cu    63.546000    Cu          0        Copper metal
+ 2.1  26    Pb   207.200000    Pb          0        Lead metal
+
+
+
+#equivalence	cvff 
+
+> Equivalence table for any variant of cvff 
+
+!		         	  Equivalences
+!                 -----------------------------------------
+!Ver  Ref   Type  NonB     Bond    Angle    Torsion    OOP
+!---- ---   ----  ----     ----    -----    -------    ----
+ 1.0   1    h     h        h        h        h         h   
+ 1.0   1    d     h        h        h        h         h   
+ 1.0   1    hp    h        h        h        h         h   
+ 2.0  18    hc    h        h        h        h         h
+ 1.0   1    hs    h        hs       hs       hs        hs  
+ 1.0   1    hn    hn       hn       hn       hn        hn  
+ 1.0   1    ho    hn       ho       ho       ho        ho  
+ 2.0  18    hi    hn       hn       hn       hn        hn
+ 2.0  18    h+    hn       hn       hn       hn        hn
+ 1.0   1    h*    h*       h*       h*       h*        h*  
+ 2.0  18    hw    h*       h*       h*       h*        h*
+ 2.0  18    dw    h*       h*       h*       h*        h*
+ 1.0   1    h$    h$       h$       h$       h$        h$  
+ 1.0   1    lp    h        lp       h        h         h   
+ 1.0   1    c     c        c        c        c         c   
+ 2.0  18    co    c        c        c        c         c
+ 2.0  18    c3m   c        c        c        c         c
+ 2.0  18    c4m   c        c        c        c         c
+ 2.0  18    coh   cg       c        c        c         c
+ 2.0  18    c3h   cg       c        c        c         c
+ 2.0  18    c4h   cg       c        c        c         c
+ 1.0   1    cg    cg       c        c        c         c   
+ 1.0   1    ca    cg       c        c        c         c   
+ 1.0   1    cn    cg       c        c        c         c   
+ 1.0   1    c3    cg       c        c        c         c   
+ 1.0   1    c2    cg       c        c        c         c   
+ 1.0   1    c1    cg       c        c        c         c   
+ 1.0   1    c'    c'       c'       c'       c'        c'  
+ 2.0  18    c"    c'       c'       c'       c'        c'
+ 2.0  21    c*    c'       c'       c'       c'        c'
+ 1.0   1    cp    c'       cp       cp       cp        cp  
+ 1.0   1    c5    c'       c5       c5       cp        cp  
+ 1.3   6    cs    c'       cs       cs       cs        cs  
+ 1.0   1    cr    c'       cr       c'       cr        c'  
+ 2.0  18    c+    c'       cr       c'       cr        c'
+ 1.0   1    c-    c'       c'       c'       c'        c'  
+ 1.0   1    c=    c'       c=       c=       c=        c=  
+ 2.0  19    c=1   c'       c=1      c=       c=1       c=
+ 2.0  19    c=2   c'       c=2      c=       c=2       c=
+ 1.0   1    ct    c'       ct       ct       ct        ct  
+ 1.0   1    ci    c'       ci       c5       cp        cp  
+ 1.0   1    c$    c$       c$       c$       c$        c$  
+ 1.0   1    n     n        n        n        n         n   
+ 3.0  22    no    n        no       no       no        no  
+ 2.0  18    n3n   n        n        n        n         n 
+ 2.0  18    n4n   n        n        n        n         n 
+ 1.0   1    n2    n        n2       n        n2        n2  
+ 1.0   1    n3    n        n3       n3       n3        n3  
+ 2.0  18    na    n        n3       n3       n3        n3
+ 2.0  18    n3m   n        n3       n3       n3        n3
+ 2.0  18    n4m   n        n3       n3       n3        n3
+ 1.0   1    n4    n        n4       n3       n3        n3  
+ 2.0  18    n+    n        n4       n3       n3        n3
+ 2.0  18    nn    n        n3       n3       n3        n3
+ 2.0  18    nb    n        n3       n3       n3        n3
+ 1.0   1    np    n        np       np       np        np  
+ 1.0   1    n=    n        n=       np       np        np  
+ 2.0  19    n=1   n        n=1      np       np        np
+ 2.0  19    n=2   n        n=2      np       np        np
+ 1.0   1    nt    n        nt       nt       nt        nt  
+ 1.3   4    nz    n        nz       nz       nz        nz  
+ 1.0   1    n1    n        n1       n        n         n   
+ 1.0   1    ni    n        ni       np       np        np  
+ 2.0  18    nh    n        np       np       np        np
+ 2.0  18    npc   n        np       np       np        np
+ 2.0  18    nho   n        np       np       np        np
+ 2.0  18    nh+   n        nh+      np       np        np
+ 2.0  18    nr    n        n2       n2       n2        n2
+ 1.0   1    n$    n$       n$       n$       n$        n$  
+ 1.0   1    o'    o'       o'       o'       o'        o'  
+ 1.0   1    o     o'       o        o        o         o'  
+ 1.0   1    o-    o'       o-       o-       o'        o'  
+ 1.0   1    oh    o'       oh       o        o         o'  
+ 1.0   1    o*    o*       o*       o*       o*        o*  
+ 1.3   8    op    o'       op       op       op        op  
+ 1.0   1    of    o'       oh       o        of        o'  
+ 1.0   1    o$    o$       o$       o$       o$        o$  
+ 2.0  18    oc    o'       o        o        o         o'
+ 2.0  18    oe    o'       o        o        o         o'
+ 2.0  18    o3e   o'       o        o        o         o'
+ 2.0  18    o4e   o'       o        o        o         o'
+ 1.0   1    s     s        s        s        s         s   
+ 1.0   1    s1    s        s        s        s         s   
+ 1.0   1    sh    s        sh       sh       sh        sh  
+ 1.3   7    s'    s'       s'       s'       s'        s'  
+ 1.3   6    sp    s'       sp       sp       sp        sp  
+ 1.0   1    s$    s$       s$       s$       s$        s$  
+ 2.0  18    sc    s        s        s        s         s
+ 2.0  18    s3e   s        s        s        s         s
+ 2.0  18    s4e   s        s        s        s         s
+ 1.0   1    p     p        p        p        p         p   
+ 1.0   1    p$    p$       p$       p$       p$        p$  
+ 1.0   1    ca+   ca+      ca+      ca+      ca+       ca+ 
+ 1.0   1    f     f        f        f        f         f   
+ 1.3   4    i     i        i        i        i         i   
+ 1.0   1    cl    cl       cl       cl       cl        cl  
+ 1.0   1    br    br       br       br       br        br  
+ 1.0   1    si    si       si       si       si        si  
+ 1.0   1    nu    nu       nu       nu       nu        nu  
+ 1.0   1    Cl    Cl       Cl       Cl       Cl        Cl  
+ 1.0   1    Br    Br       Br       Br       Br        Br  
+ 1.0   1    Na    Na       Na       Na       Na        Na  
+ 1.3   9    ar    ar       ar       ar       ar        ar  
+ 3.1  23    sz    sz       sz       sz       sz        sz  
+ 3.2  24    sy    sy       sy       sy       sy        sy  
+ 3.1  23    oz    oz       oz       oz       oz        oz  
+ 3.2  24    oy    oy       oy       oy       oy        oy  
+ 3.1  23    az    az       az       az       az        az  
+ 3.2  24    ay    ay       ay       ay       ay        ay  
+ 3.1  23    pz    pz       pz       pz       pz        pz  
+ 3.1  23    ga    ga       ga       ga       ga        ga  
+ 3.1  23    ge    ge       ge       ge       ge        ge  
+ 3.1  23    tioc  tioc     tioc     tioc     tioc      tioc
+ 3.1  23    titd  titd     titd     titd     titd      titd
+ 3.1  23    li+   li+      li+      li+      li+       li+ 
+ 3.1  23    na+   na+      na+      na+      na+       na+ 
+ 3.2  24    nac+  nac+     nac+     nac+     nac+      nac+ 
+ 3.1  23    k+    k+       k+       k+       k+        k+  
+ 3.1  23    rb+   rb+      rb+      rb+      rb+       rb+ 
+ 3.1  23    cs+   cs+      cs+      cs+      cs+       cs+ 
+ 3.1  23    mg2+  mg2+     mg2+     mg2+     mg2+      mg2+
+ 3.2  24    mg2c  mg2c     mg2c     mg2c     mg2c      mg2c 
+ 3.3  25    mn4c  mn4c     mn4c     mn4c     mn4c      mn4c 
+ 3.3  25    mn3c  mn3c     mn3c     mn3c     mn3c      mn3c 
+ 3.3  25    co2c  co2c     co2c     co2c     co2c      co2c 
+ 3.3  25    ni2c  ni2c     ni2c     ni2c     ni2c      ni2c 
+ 3.3  25    lic+  lic+     lic+     lic+     lic+      lic+ 
+ 3.1  23    ca2+  ca2+     ca2+     ca2+     ca2+      ca2+
+ 3.1  23    ba2+  ba2+     ba2+     ba2+     ba2+      ba2+
+ 3.1  23    cu2+  cu2+     cu2+     cu2+     cu2+      cu2+
+ 3.2  24    fe2c  fe2c     fe2c     fe2c     fe2c      fe2c 
+ 3.1  26    f-    f-       f-       f-       f-        f- 
+ 3.1  23    cl-   cl-      cl-      cl-      cl-       cl- 
+ 3.1  23    br-   br-      br-      br-      br-       br- 
+ 3.1  23    i-    i-       i-       i-       i-        i-  
+ 3.1  23    so4   so4      so4      so4      so4       so4 
+ 3.1  34    ayt   ayt      ayt      ayt      ayt       ayt 
+ 3.1  34    py    py       py       py       py        py  
+ 3.1  34    vy    vy       vy       vy       vy        vy  
+ 3.1  35    ti4c  ti4c     ti4c     ti4c     ti4c      ti4c
+ 3.1  35    ca2c  ca2c     ca2c     ca2c     ca2c      ca2c
+ 3.1  36    cly-  cly-     cly-     cly-     cly-      cly-
+ 3.1  36    nh4+  nh4+     nh4+     nh4+     nh4+      nh4+
+ 3.1  36    so4y  so4y     so4y     so4y     so4y      so4y
+ 3.1  35    sr2c  sr2c     sr2c     sr2c     sr2c      sr2c
+ 3.2  24    hocl  hocl     hocl     hocl     hocl      hocl
+ 3.2  27    pd2+  pd2+     pd2+     pd2+     pd2+      pd2+
+ 3.4  30    lioh  lioh     lioh     lioh     lioh      lioh
+ 3.4  30    naoh  naoh     naoh     naoh     naoh      naoh
+ 3.4  30    koh   koh      koh      koh      koh       koh
+ 3.4  30    foh   foh      foh      foh      foh       foh
+ 3.4  30    cloh  cloh     cloh     cloh     cloh      cloh
+ 3.4  33    beoh  beoh     beoh     beoh     beoh      beoh
+ 2.1  26    al    si       al       si       si        si
+ 2.1  26    Pt    Pt       Br       c        c         c
+ 2.1  26    Pd    Pd       Br       c        c         c
+ 2.1  26    Au    Au       Br       c        c         c
+ 2.1  26    Ag    Ag       Br       c        c         c
+ 2.1  26    Sn    Na       Br       c        c         c
+ 2.1  26    K     Pb       Br       c        c         c
+ 2.1  26    Li    Li       Br       c        c         c
+ 2.1  26    Mo    Mo       Br       c        c         c
+ 2.1  26    Fe    Fe       Br       c        c         c
+ 2.1  26    W     W        Br       c        c         c
+ 2.1  26    Ni    Ni       Br       c        c         c
+ 2.1  26    Cr    Cr       Br       c        c         c
+ 2.1  26    Cu    Cu       Br       c        c         c
+ 2.1  26    Pb    Pb       Br       c        c         c
+
+
+
+#auto_equivalence	cvff_auto
+
+!		         	  Equivalences
+!                 -----------------------------------------                       
+!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
+!                      Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
+!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
+ 2.0  18    h     h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    d     h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hc    h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hp    h     h     h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hs    h     hs    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hn    hn    hn    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hi    hn    hn    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    h+    hn    hn    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    ho    hn    ho    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    h*    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    hw    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    dw    h*    h*    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    lp    h     lp    h_       h_       h_        h_        h_           h_       h_
+ 2.0  18    c     c     c     c_       c_       c_        c_        c_           c_       c_ 
+ 2.0  18    co    c     c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c3m   c     c     c3m_     c3m_     c3m_      c_        c_           c_       c_
+ 2.0  18    c4m   c     c     c4m_     c4m_     c4m_      c_        c_           c_       c_
+ 2.0  18    coh   cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c3h   cg    c     c3m_     c3m_     c3m_      c_        c_           c_       c_
+ 2.0  18    c4h   cg    c     c4m_     c4m_     c4m_      c_        c_           c_       c_
+ 2.0  18    cg    cg    c     c_       c_       c_        c_        c_           c_       c_   
+ 2.0  18    ca    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    cn    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c3    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c2    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    c1    cg    c     c_       c_       c_        c_        c_           c_       c_
+ 2.0  18    ci    c'    ci    ci_      c_       cp_       c_        cp_          c_       cp_
+ 2.0  21    c*    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    c"    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    c'    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    cp    c'    cp    cp_      c_       cp_       c_        cp_          c_       cp_ 
+ 2.0  18    c5    c'    c5    cp_      c_       cp_       c_        cp_          c_       cp_
+ 2.0  18    cs    c'    cs    cp_      c_       cp_       c_        cp_          c_       cp_
+ 2.0  18    cr    c'    cr    cr_      c_       c'_       c_        c=_3         c_       c'_
+ 2.0  18    c+    c'    cr    cr_      c_       c'_       c_        c+_          c_       c'_
+ 2.0  18    c-    c'    c'    c'_      c_       c'_       c_        c'_          c_       c'_
+ 2.0  18    c=    c'    c=    c=_3     c_       c=_       c_        c=_3         c_       c=_
+ 2.0  19    c=1   c'    c=    c=_1     c_       c=_       c_        c=_1         c_       c=_
+ 2.0  19    c=2   c'    c=    c=_2     c_       c=_       c_        c=_2         c_       c=_
+ 2.0  18    ct    c'    ct    ct_      c_       ct_       c_        ct_          c_       ct_
+ 2.0  18    na    n     n3    na_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n3    n     n3    na_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n3m   n     n3    n3m_     n3m_     n3m_      n_        na_          n_       na_
+ 2.0  18    n4m   n     n3    n4m_     n4m_     n4m_      n_        na_          n_       na_
+ 2.0  18    np    n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    npc   n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nh    n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nho   n     np    np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nh+   n     nh+   np_      n_       np_       n_        np_          n_       np_
+ 2.0  18    ni    n     ni    ni_      n_       np_       n_        np_          n_       np_
+ 2.0  18    nn    n     n3    na_      n_       n_        n_        n_           n_       n_
+ 2.0  18    nb    n     n3    np_      n_       n_        n_        n_           n_       n_
+ 2.0  18    n+    n     n4    n+_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n4    n     n4    n+_      n_       na_       n_        na_          n_       na_
+ 2.0  18    n     n     n     n_       n_       n_        n_        n_           n_       n_
+ 3.0  22    no    n     n     n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n3n   n     n     n3m_     n3m_     n3m_      n_        n3n_         n_       n_
+ 2.0  18    n4n   n     n     n4m_     n4m_     n4m_      n_        n_           n_       n_
+ 2.0  18    nr    n     n2    n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n2    n     n2    n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n1    n     n1    n_       n_       n_        n_        n_           n_       n_
+ 2.0  18    n=    n     n=    n=_3     n_       n_        n_        n=_3         n_       n=_
+ 2.0  19    n=1   n     n=    n=_1     n_       n_        n_        n=_1         n_       n=_
+ 2.0  19    n=2   n     n=    n=_2     n_       n_        n_        n=_2         n_       n=_
+ 2.0  18    nt    n     nt    nt_      n_       nt_       n_        nt_          n_       nt_
+ 2.0  18    nz    n     nz    nz_      n_       nz_       n_        nz_          n_       nz_
+ 2.0  18    o     o'    o     o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    o*    o*    o*    o_       o_       o*_       o_        o_           o_       o_
+ 2.0  18    oh    o'    oh    o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    oc    o'    o     o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    oe    o'    o     o_       o_       o_        o_        o_           o_       o_
+ 2.0  18    o3e   o'    o     o3e_     o3e_     o3e_      o_        o_           o_       o_
+ 2.0  18    o4e   o'    o     o4e_     o4e_     o4e_      o_        o_           o_       o_
+ 2.0  18    op    o'    op    op_      o_       op_       o_        o_           o_       op_
+ 2.0  18    o'    o'    o'    o'_      o'_      o_        o_        o_           o_       o_ 
+ 2.0  18    of    o'    oh    o_       o_       o_        o_        o_           o_       o_ 
+ 2.0  18    o-    o'    o-    o-_      o'_      o_        o_        o_           o_       o_ 
+ 2.0  18    s     s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    s'    s'    s'    s'_      s'_      s_        s_        s_           s_       s_ 
+ 2.0  18    s-    s'    s-    s-_      s'_      s_        s_        s_           s_       s_ 
+ 2.0  18    sc    s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    s3e   s     s     s3e_     s3e_     s3e_      s_        s_           s_       s_
+ 2.0  18    s4e   s     s     s4e_     s4e_     s4e_      s_        s_           s_       s_
+ 2.0  18    s1    s     s     s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    sh    s     sh    s_       s_       s_        s_        s_           s_       s_
+ 2.0  18    sp    s'    sp    sp_      s_       sp_       s_        sp_          s_       sp_
+ 2.0  18    p     p     p     p_       p_       p_        p_        p_           p_       p_
+ 2.0  18    ca+   ca+   ca+   ca+_     ca+_     ca+_      ca+_      ca+_         ca+_     ca+_
+ 2.0  18    f     f     f     f_       f_       f_        f_        f_           f_       f_
+ 2.0  18    i     i     i     i_       f_       i_        i_        i_           i_       i_
+ 2.0  18    cl    cl    cl    cl_      f_       cl_       c_        cl_          cl_      cl_
+ 2.0  18    br    br    br    br_      f_       br_       br_       br_          br_      br_
+ 2.0  18    si    si    si    si_      si_      si_       si_       si_          si_      si_
+ 2.0  18    nu    nu    nu    nu_      nu_      nu_       nu_       nu_          nu_      nu_ 
+ 2.0  18    Cl    Cl    Cl    Cl_      Cl_      Cl_       Cl_       Cl_          Cl_      Cl_
+ 2.0  18    Br    Br    Br    Br_      Br_      Br_       Br_       Br_          Br_      Br_
+ 2.0  18    Na    Na    Na    Na_      Na_      Na_       Na_       Na_          Na_      Na_
+ 2.0  18    ar    ar    ar    ar_      ar_      ar_       ar_       ar_          ar_      ar_
+ 3.1  23    sz    sz    sz    sz_      sz_      sz_       sz_       sz_          sz_      sz_
+ 3.2  24    sy    sy    sy    sy_      sy_      sy_       sy_       sy_          sy_      sy_
+ 3.2  34    py    py    py    py_      py_      py_       py_       py_          py_      py_
+ 3.2  34    vy    vy    vy    vy_      vy_      vy_       vy_       vy_          vy_      vy_
+ 3.2  35    ti4c  ti4c  ti4c  ti4c_    ti4c_    ti4c_     ti4c_     ti4c_        ti4c_    ti4c_
+ 3.2  35    ca2c  ca2c  ca2c  ca2c_    ca2c_    ca2c_     ca2c_     ca2c_        ca2c_    ca2c_
+ 3.2  36    cly-  cly-  cly-  cly-_    cly-_    cly-_     cly-_     cly-_        cly-_    cly-_
+ 3.2  36    so4y  so4y  so4y  so4y_    so4y_    so4y_     so4y_     so4y_        so4y_    so4y_
+ 3.2  36    nh4+  nh4+  nh4+  nh4+_    nh4+_    nh4+_     nh4+_     nh4+_        nh4+_    nh4+_
+ 3.2  35    sr2c  sr2c  sr2c  sr2c_    sr2c_    sr2c_     sr2c_     sr2c_        sr2c_    sr2c_
+ 3.2  34    ayt   ayt   ayt   ayt_     ayt_     ayt_      ayt_      ayt_         ayt_     ayt_
+ 3.1  23    oz    oz    oz    oz_      oz_      oz_       oz_       oz_          oz_      oz_
+ 3.2  24    oy    oy    oy    oy_      oy_      oy_       oy_       oy_          oy_      oy_
+ 3.1  23    az    az    az    az_      az_      az_       az_       az_          az_      az_
+ 3.2  24    ay    ay    ay    ay_      ay_      ay_       ay_       ay_          ay_      ay_
+ 3.1  23    pz    pz    pz    pz_      pz_      pz_       pz_       pz_          pz_      pz_
+ 3.1  23    ga    ga    ga    ga_      ga_      ga_       ga_       ga_          ga_      ga_
+ 3.1  23    ge    ge    ge    ge_      ge_      ge_       ge_       ge_          ge_      ge_
+ 3.1  23    tioc  tioc  tioc  tioc_    tioc_    tioc_     tioc_     tioc_        tioc_    tioc_
+ 3.1  23    titd  titd  titd  titd_    titd_    titd_     titd_     titd_        titd_    titd_
+ 3.1  23    li+   li+   li+   li+_     li+_     li+_      li+_      li+_         li+_     li+_
+ 3.1  23    na+   na+   na+   na+_     na+_     na+_      na+_      na+_         na+_     na+_
+ 3.2  24    nac+  nac+  nac+  nac+_    nac+_    nac+_     nac+_     nac+_        nac+_    nac+_
+ 3.1  23    k+    k+    k+    k+_      k+_      k+_       k+_       k+_          k+_      k+_
+ 3.1  23    rb+   rb+   rb+   rb+_     rb+_     rb+_      rb+_      rb+_         rb+_     rb+_
+ 3.1  23    cs+   cs+   cs+   cs+_     cs+_     cs+_      cs+_      cs+_         cs+_     cs+_
+ 3.1  23    mg2+  mg2+  mg2+  mg2+_    mg2+_    mg2+_     mg2+_     mg2+_        mg2+_    mg2+_
+ 3.2  24    mg2c  mg2c  mg2c  mg2c_    mg2c_    mg2c_     mg2c_     mg2c_        mg2c_    mg2c_ 
+ 3.3  25    mn4c  mn4c  mn4c  mn4c_    mn4c_    mn4c_     mn4c_     mn4c_        mn4c_    mn4c_ 
+ 3.3  25    mn3c  mn3c  mn3c  mn3c_    mn3c_    mn3c_     mn3c_     mn3c_        mn3c_    mn3c_ 
+ 3.3  25    co2c  co2c  co2c  co2c_    co2c_    co2c_     co2c_     co2c_        co2c_    co2c_ 
+ 3.3  25    ni2c  ni2c  ni2c  ni2c_    ni2c_    ni2c_     ni2c_     ni2c_        ni2c_    ni2c_ 
+ 3.3  25    lic+  lic+  lic+  lic+_    lic+_    lic+_     lic+_     lic+_        lic+_    lic+_ 
+ 3.1  23    ca2+  ca2+  ca2+  ca2+_    ca2+_    ca2+_     ca2+_     ca2+_        ca2+_    ca2+_
+ 3.1  23    ba2+  ba2+  ba2+  ba2+_    ba2+_    ba2+_     ba2+_     ba2+_        ba2+_    ba2+_
+ 3.1  23    cu2+  cu2+  cu2+  cu2+_    cu2+_    cu2+_     cu2+_     cu2+_        cu2+_    cu2+_
+ 3.2  24    fe2c  fe2c  fe2c  fe2c_    fe2c_    fe2c_     fe2c_     fe2c_        fe2c_    fe2c_ 
+ 3.1  26    f-    f-    f-    f-_      f-_      f-_       f-_       f-_          f-_      f-_
+ 3.1  23    cl-   cl-   cl-   cl-_     cl-_     cl-_      cl-_      cl-_         cl-_     cl-_
+ 3.1  23    br-   br-   br-   br-_     br-_     br-_      br-_      br-_         br-_     br-_
+ 3.1  23    i-    i-    i-    i-_      i-_      i-_       i-_       i-_          i-_      i-_
+ 3.1  23    so4   so4   so4   so4_     so4_     so4_      so4_      so4_         so4_     so4_
+ 3.2  24    hocl  hocl  hocl  hocl_    hocl_    hocl_     hocl_     hocl_        hocl_    hocl_
+ 3.2  27    pd2+  pd2+  pd2+  pd2+_    pd2+_    pd2+_     pd2+_     pd2+_        pd2+_    pd2+_
+ 3.4  30    lioh  lioh  lioh  lioh_    lioh_    lioh_     lioh_     lioh_        lioh_    lioh_
+ 3.4  30    naoh  naoh  naoh  naoh_    naoh_    naoh_     naoh_     naoh_        naoh_    naoh_
+ 3.4  30    koh   koh   koh   koh_     koh_     koh_      koh_      koh_         koh_     koh_
+ 3.4  30    foh   foh   foh   foh_     foh_     foh_      foh_      foh_         foh_     foh_
+ 3.4  30    cloh  cloh  cloh  cloh_    cloh_    cloh_     cloh_     cloh_        cloh_    cloh_
+ 3.4  33    beoh  beoh  beoh  beoh_    beoh_    beoh_     beoh_     beoh_        beoh_    beoh_
+ 2.1  26    al    si    si    al_      si_      si_       si_       si_          si_      si_
+ 2.1  27    Pb    Pb    Pb    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Pt    Pt    Pt    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Pd    Pd    Pd    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Au    Au    Au    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Ag    Ag    Ag    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Sn    Sn    Sn    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Li    Li    Li    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Mo    Mo    Mo    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Fe    Fe    Fe    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    W     W     W     c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Ni    Ni    Ni    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Cr    Cr    Cr    c_       c_       c_        c_        c_           c_       c_
+ 2.1  27    Cu    Cu    Cu    c_       c_       c_        c_        c_           c_       c_
+
+
+
+
+#hbond_definition	cvff 
+
+ 1.0   1   distance      2.5000
+ 1.0   1   angle        90.0000
+ 1.0   1   donors        hn  h*  
+ 1.0   1   acceptors     o'  o   o*  
+
+#morse_bond	cvff 
+
+> E = D * (1 - exp(-ALPHA*(R - R0)))^2
+
+!Ver  Ref     I     J          R0         D           ALPHA
+!---- ---    ----  ----     -------    --------      -------
+ 3.0  22     no    o-        1.2178    140.2486      2.0000
+ 3.0  22     no    cp        1.4720     87.8132      2.0000
+ 3.0  22     c'    cp        1.4720     87.8132      2.0000
+ 1.0   1     c     o         1.4250     68.3000      2.0000
+ 1.0   1     c     h         1.1050    108.6000      1.7710
+ 1.0   1     c     c         1.5260     88.0000      1.9150
+ 1.0   1     c     c'        1.5200     76.0000      1.9300
+ 1.0   1     c'    o'        1.2300    145.0000      2.0600
+ 1.0   1     n     hn        1.0260     93.0000      2.2800
+ 1.0   1     n     lp        1.0260     93.0000      2.2800
+ 1.0   1     n     c'        1.3200     97.0000      2.0000
+ 1.0   1     n     cr        1.3200     97.0000      2.0000
+ 1.0   1     c     n         1.4600     72.0000      2.2900
+ 1.0   1     n1    cr        1.3200     97.0000      2.0000
+ 1.0   1     n1    hn        1.0260     93.0000      2.2800
+ 1.0   1     n1    lp        1.0260     93.0000      2.2800
+ 1.0   1     c     n1        1.4600     72.0000      2.2900
+ 1.0   1     oh    ho        0.9600    104.0000      2.2800
+ 1.0   1     oh    lp        0.9600    104.0000      2.2800
+ 1.0   1     oh    c         1.4200     96.0000      2.0000
+ 1.0   1     o     ho        0.9600     95.0000      2.2800
+ 1.0   1     o     lp        0.9600     95.0000      2.2800
+ 1.0   1     c'    h         1.1050    108.6000      1.7710
+ 1.0   1     c'    o         1.3700    100.0000      2.0000
+ 1.0   1     c'    oh        1.3700    100.0000      2.0000
+ 1.0   1     c'    o-        1.2500    135.0000      2.0000
+ 1.0   1     cp    h         1.0800    116.0000      1.7700
+ 1.0   1     cp    cp        1.3400    120.0000      2.0000
+ 1.0   1     cp    c         1.5100     76.0000      1.9300
+ 1.0   1     cp    oh        1.3700     96.0000      2.0000
+ 1.0   1     sh    hs        1.3300     87.5000      1.7700
+ 1.0   1     sh    lp        1.3300     87.5000      1.7700
+ 1.0   1     c     sh        1.8200     57.0000      2.0000
+ 1.0   1     c     s         1.8000     57.0000      2.0000
+ 1.0   1     c     s1        1.8000     57.0000      2.0000
+ 1.0   1     s     s         2.0000     45.0000      2.0000
+ 1.0   1     s1    s1        2.0000     45.0000      2.0000
+ 1.0   1     n2    hn        1.0260     88.0000      2.2800
+ 1.0   1     n2    lp        1.0260     88.0000      2.2800
+ 1.0   1     c     n2        1.4700     68.0000      2.2900
+ 1.0   1     n2    c'        1.3200     97.0000      2.0000
+ 1.0   1     n2    cr        1.3200     97.0000      2.0000
+ 1.0   1     n2    cp        1.3200     97.0000      2.0000
+ 1.0   1     n3    hn        1.0260     88.0000      2.2800
+ 1.0   1     n3    lp        1.0260     88.0000      2.2800
+ 1.0   1     c     n3        1.4700     68.0000      2.2900
+ 1.0   1     n4    hn        1.0260     88.0000      2.2800
+ 1.0   1     n4    lp        1.0260     88.0000      2.2800
+ 1.0   1     c     n4        1.4700     68.0000      2.2900
+ 1.0   1     cp    np        1.2600    140.0000      2.0000
+ 1.0   1     np    hn        1.0260     93.0000      2.2800
+ 1.0   1     np    lp        1.0260     93.0000      2.2800
+ 1.0   1     cp    c5        1.3400     70.0000      2.0000
+ 1.0   1     c5    h         1.0800    116.0000      1.7700
+ 1.0   1     c5    c5        1.3900     70.0000      2.0000
+ 1.0   1     c5    c         1.5100     76.0000      1.9300
+ 1.0   1     c5    np        1.3800     80.0000      2.0000
+ 1.2   3     c5    o         1.3700    105.0000      2.0000
+ 1.3   8     c5    op        1.3700    105.0000      2.0000
+ 1.2   3     c5    s         1.7300     57.0000      2.0000
+ 1.3   6     cs    h         1.0800    121.0000      1.7700
+ 1.3   6     cs    c5        1.3630    100.0000      2.0000
+ 1.3   6     sp    cs        1.7106     80.0000      2.0000
+ 1.0   1     ci    h         1.0800    116.0000      1.7700
+ 1.0   1     ci    ci        1.3900     70.0000      2.0000
+ 1.0   1     ci    c         1.5100     76.0000      1.9300
+ 1.0   1     ci    ni        1.3800     80.0000      2.0000
+ 1.0   1     ni    hn        1.0260     93.0000      2.2800
+ 1.0   1     ni    lp        1.0260     93.0000      2.2800
+ 1.0   1     cp    n         1.4200     70.0000      2.0000
+ 1.0   1     o*    h*        0.9600    104.0000      2.2800
+ 3.4  33     o*    beoh      1.5000      5.7319      1.0000
+ 1.0   1     o*    lp        0.9600    104.0000      2.2800
+ 1.0   1     p     oh        1.5700     75.0000      2.0000
+ 1.0   1     p     o'        1.5300    140.0000      2.0000
+ 1.0   1     p     o         1.6100     61.3000      2.0000
+ 1.0   1     p     o-        1.5300    120.0000      2.0000
+ 1.0   1     p     h         1.5000     56.0000      2.0000
+ 1.0   1     p     lp        1.5000     56.0000      2.0000
+ 1.0   1     np    c         1.4750     84.2000      2.0000
+ 1.0   1     n=    c         1.4750     84.2000      2.0000
+ 2.0  19     n=1   c         1.4750     84.2000      2.0000
+ 2.0  19     n=2   c         1.4750     84.2000      2.0000
+ 1.0   1     c=    n=        1.2600    140.0000      2.0000
+ 2.0  19     c=    n=1       1.2600    140.0000      2.0000
+ 2.0  19     c=1   n=        1.2600    140.0000      2.0000
+ 1.0   1     cr    n=        1.2600    140.0000      2.0000
+ 2.0  19     cr    n=1       1.2600    140.0000      2.0000
+ 2.0  19     cr    n=2       1.2600    140.0000      2.0000
+ 1.0   1     c=    c'        1.5000     80.7000      2.0000
+ 2.0  19     c=1   c'        1.5000     80.7000      2.0000
+ 2.0  19     c=2   c'        1.5000     80.7000      2.0000
+ 1.0   1     c=    c         1.5000     80.7000      2.0000
+ 2.0  19     c=1   c         1.5000     80.7000      2.0000
+ 2.0  19     c=2   c         1.5000     80.7000      2.0000
+ 1.0   1     c=    c=        1.3300    163.8000      2.0000
+ 2.0  19     c=    c=1       1.3300    163.8000      2.0000
+ 1.0   1     c=    h         1.0900     90.4000      2.0000
+ 2.0  19     c=1   h         1.0900     90.4000      2.0000
+ 2.0  19     c=2   h         1.0900     90.4000      2.0000
+ 1.0   1     f     c         1.3630    124.0000      2.0000
+ 1.0   1     f     lp        1.3630    124.0000      2.0000
+ 1.0   1     cl    c         1.7610     78.5000      2.0000
+ 1.0   1     cl    lp        1.7610     78.5000      2.0000
+ 1.0   1     br    c         1.9200     55.9000      2.0000
+ 1.0   1     br    lp        1.9200     55.9000      2.0000
+ 1.0   1     f     cp        1.3630    124.0000      2.0000
+ 1.0   1     cl    cp        1.7610     78.5000      2.0000
+ 1.0   1     br    cp        1.9200     55.9000      2.0000
+ 1.0   1     si    c         1.8090     59.5000      2.0000
+ 1.0   1     si    h         1.3820     55.6000      2.0000
+ 1.0   1     si    o         1.6650     98.2000      2.0000
+ 1.3   4     h     h         0.74611   104.207       1.9561
+ 1.3   4     d     d         0.74164   106.010       1.9382
+ 1.3   4     f     f         1.417      37.5         2.6284
+ 1.3   4     cl    cl        1.988      58.066       2.0183
+ 1.3   4     br    br        2.290      46.336       1.9469
+ 1.3   4     i     i         2.662      36.46        1.8383
+ 1.3   4     o     o         1.208     118.86        2.6484
+ 1.3   4     nz    nz        1.09758   226.8         2.6829
+ 1.3   5     nt    nt        1.09758   226.8         2.6829
+ 1.3   7     c'    s'        1.6110    169.3000      1.7361
+
+#quadratic_bond	cvff 
+
+> E = K2 * (R - R0)^2
+
+!Ver  Ref     I     J          R0         K2    
+!---- ---    ----  ----     -------    -------- 
+ 3.1  23     mg2+  cl-       1.6200    000.0000
+ 3.1  23     sz    oz        1.6200    000.0000
+ 3.2  24     sy    oy        1.6200    000.0000
+ 3.2  34     py    oy        1.6200    000.0000
+ 3.2  34     vy    oy        1.6200    000.0000
+ 3.2  35     ti4c  oy        1.6200    000.0000
+ 3.2  35     ca2c  oy        1.6200    000.0000
+ 3.2  36     cly-  oy        1.6200    000.0000
+ 3.2  36     nh4+  oy        1.6200    000.0000
+ 3.2  36     so4y  oy        1.6200    000.0000
+ 3.2  35     sr2c  oy        1.6200    000.0000
+ 3.2  34     ayt   oy        1.6200    000.0000
+ 3.1  23     az    oz        1.6200    000.0000
+ 3.2  24     ay    oy        1.6200    000.0000
+ 3.1  23     pz    oz        1.6200    000.0000
+ 3.1  23     ga    oz        1.6200    000.0000
+ 3.1  23     ge    oz        1.6200    000.0000
+ 3.1  23     tioc  oz        1.6200    000.0000
+ 3.1  23     titd  oz        1.6200    000.0000
+ 3.1  23     li+   oz        1.6200    000.0000
+ 3.1  23     na+   oz        1.6200    000.0000
+ 3.2  24     nac+  oy        1.6200    000.0000
+ 3.1  23     k+    oz        1.6200    000.0000
+ 3.1  23     rb+   oz        1.6200    000.0000
+ 3.1  23     cs+   oz        1.6200    000.0000
+ 3.1  23     mg2+  oz        1.6200    000.0000
+ 3.2  24     mg2c  oy        1.6200    000.0000
+ 3.3  25     mn4c  oy        1.6200    000.0000
+ 3.3  25     mn3c  oy        1.6200    000.0000
+ 3.3  25     co2c  oy        1.6200    000.0000
+ 3.3  25     ni2c  oy        1.6200    000.0000
+ 3.3  25     lic+  oy        1.6200    000.0000
+ 3.1  23     ca2+  oz        1.6200    000.0000
+ 3.1  23     ba2+  oz        1.6200    000.0000
+ 3.1  23     cu2+  oz        1.6200    000.0000
+ 3.2  24     fe2c  oy        1.6200    000.0000
+ 3.1  26     f-    oz        1.6200    000.0000
+ 3.1  23     cl-   oz        1.6200    000.0000
+ 3.1  23     br-   oz        1.6200    000.0000
+ 3.1  23     i-    oz        1.6200    000.0000
+ 3.1  23     so4   oz        1.6200    000.0000
+ 3.2  24     hocl  oy        1.6200    000.0000
+ 3.2  27     pd2+  oy        1.6200    000.0000
+ 3.4  30     lioh  o*        1.6200    000.0000
+ 3.4  30     naoh  o*        1.6200    000.0000
+ 3.4  30     koh   o*        1.6200    000.0000
+ 3.4  30     foh   o*        1.6200    000.0000
+ 3.4  30     cloh  o*        1.6200    000.0000
+ 3.4  33     beoh  o*        1.6200    000.0000
+ 3.0  22     no    o-        1.2178    560.9942
+ 3.0  22     no    cp        1.4720    351.2527
+ 3.0  22     c'    cp        1.4720    351.2527
+ 1.0   1     c     o         1.4250    273.2000
+ 1.0   1     c     h         1.1050    340.6175
+ 1.0   1     c     c         1.5260    322.7158
+ 1.0   1     c     c'        1.5200    283.0924
+ 1.0   1     c'    o'        1.2300    615.3220
+ 1.0   1     n     hn        1.0260    483.4512
+ 1.0   1     n     lp        1.0260    483.4512
+ 1.0   1     n     c'        1.3200    388.0000
+ 1.0   1     n     cr        1.3200    388.0000
+ 1.0   1     c     n         1.4600    377.5752
+ 1.0   1     n1    cr        1.3200    388.0000
+ 1.0   1     n1    hn        1.0260    483.4512
+ 1.0   1     n1    lp        1.0260    483.4512
+ 1.0   1     c     n1        1.4600    377.5752
+ 1.0   1     oz    ho        0.9600    540.6336
+ 1.0   1     oh    ho        0.9600    540.6336
+ 1.0   1     oh    lp        0.9600    540.6336
+ 1.0   1     oh    c         1.4200    384.0000
+ 1.0   1     o     ho        0.9600    493.8480
+ 1.0   1     o     lp        0.9600    493.8480
+ 1.0   1     c'    h         1.1050    340.6175
+ 1.0   1     c'    o         1.3700    400.0000
+ 1.0   1     c'    oh        1.3700    400.0000
+ 1.0   1     c'    o-        1.2500    540.0000
+ 1.0   1     cp    h         1.0800    363.4164
+ 1.0   1     cp    cp        1.3400    480.0000
+ 1.0   1     cp    c         1.5100    283.0924
+ 1.0   1     cp    oh        1.3700    384.0000
+ 1.0   1     sh    hs        1.3300    274.1288
+ 1.0   1     sh    lp        1.3300    274.1288
+ 1.0   1     c     sh        1.8200    228.0000
+ 1.0   1     c     s         1.8000    228.0000
+ 1.0   1     c     s1        1.8000    228.0000
+ 1.0   1     s     s         2.0000    180.0000
+ 1.0   1     s1    s1        2.0000    180.0000
+ 1.0   1     n2    hn        1.0260    457.4592
+ 1.0   1     n2    lp        1.0260    457.4592
+ 1.0   1     c     n2        1.4700    356.5988
+ 1.0   1     n2    c'        1.3200    388.0000
+ 1.0   1     n2    cr        1.3200    388.0000
+ 1.0   1     n2    cp        1.3200    388.0000
+ 1.0   1     n3    hn        1.0260    457.4592
+ 1.0   1     n3    lp        1.0260    457.4592
+ 1.0   1     c     n3        1.4700    356.5988
+ 1.0   1     n4    hn        1.0260    457.4592
+ 1.0   1     n4    lp        1.0260    457.4592
+ 1.0   1     c     n4        1.4700    356.5988
+ 1.0   1     cp    np        1.2600    560.0000
+ 1.0   1     np    hn        1.0260    483.4512
+ 1.0   1     np    lp        1.0260    483.4512
+ 1.0   1     cp    c5        1.3400    280.0000
+ 1.0   1     c5    h         1.0800    363.4164
+ 1.0   1     c5    c5        1.3900    280.0000
+ 1.0   1     c5    c         1.5100    283.0924
+ 1.0   1     c5    np        1.3800    320.0000
+ 1.2   3     c5    o         1.3700    420.0000
+ 1.3   8     c5    op        1.3700    420.0000
+ 1.2   3     c5    s         1.7300    228.0000
+ 1.3   6     cs    h         1.0800    379.0809
+ 1.3   6     cs    c5        1.3630    400.0000
+ 1.3   6     sp    cs        1.7106    320.0000
+ 1.0   1     ci    h         1.0800    363.4164
+ 1.0   1     ci    ci        1.3900    280.0000
+ 1.0   1     ci    c         1.5100    283.0924
+ 1.0   1     ci    ni        1.3800    320.0000
+ 1.0   1     ni    hn        1.0260    483.4512
+ 1.0   1     ni    lp        1.0260    483.4512
+ 1.0   1     cp    n         1.4200    280.0000
+ 1.0   1     o*    h*        0.9600    540.6336
+ 1.0   1     o*    lp        0.9600    540.6336
+ 1.0   1     p     oh        1.5700    300.0000
+ 1.0   1     p     o'        1.5300    560.0000
+ 1.0   1     p     o         1.6100    245.2000
+ 1.0   1     p     o-        1.5300    480.0000
+ 1.0   1     p     h         1.5000    224.0000
+ 1.0   1     p     lp        1.5000    224.0000
+ 1.0   1     np    c         1.4750    336.8000
+ 1.0   1     n=    c         1.4750    336.8000
+ 2.0  19     n=1   c         1.4750    336.8000
+ 2.0  19     n=2   c         1.4750    336.8000
+ 1.0   1     c=    n=        1.2600    560.0000
+ 2.0  19     c=    n=1       1.2600    560.0000
+ 2.0  19     c=1   n=        1.2600    560.0000
+ 1.0   1     cr    n=        1.2600    560.0000
+ 2.0  19     cr    n=1       1.2600    560.0000
+ 2.0  19     cr    n=2       1.2600    560.0000
+ 1.0   1     c=    c'        1.5000    322.8000
+ 2.0  19     c=1   c'        1.5000    322.8000
+ 2.0  19     c=2   c'        1.5000    322.8000
+ 1.0   1     c=    c         1.5000    322.8000
+ 2.0  19     c=1   c         1.5000    322.8000
+ 2.0  19     c=2   c         1.5000    322.8000
+ 1.0   1     c=    c=        1.3300    655.2000
+ 2.0  19     c=1   c=        1.3300    655.2000
+ 1.0   1     c=    h         1.0900    361.6000
+ 2.0  19     c=1   h         1.0900    361.6000
+ 2.0  19     c=2   h         1.0900    361.6000
+ 1.0   1     f     c         1.3630    496.0000
+ 1.0   1     f     lp        1.3630    496.0000
+ 1.0   1     cl    c         1.7610    314.0000
+ 1.0   1     cl    lp        1.7610    314.0000
+ 1.0   1     br    c         1.9200    223.6000
+ 1.0   1     br    lp        1.9200    223.6000
+ 1.0   1     f     cp        1.3630    496.0000
+ 1.0   1     cl    cp        1.7610    314.0000
+ 1.0   1     br    cp        1.9200    223.6000
+ 1.0   1     si    c         1.8090    238.0000
+ 1.0   1     si    h         1.3820    222.4000
+ 1.0   1     si    o         1.6650    392.8000
+ 1.3   4     h     h         0.74611   398.75
+ 1.3   4     d     d         0.74164   398.24
+ 1.3   4     f     f         1.417     259.07
+ 1.3   4     cl    cl        1.988     236.55
+ 1.3   4     br    br        2.290     175.64
+ 1.3   4     i     i         2.662     123.21
+ 1.3   4     o     o         1.208     833.72
+ 1.3   4     nz    nz        1.09758  1632.51
+ 1.3   5     nt    nt        1.09758  1632.51
+ 1.3   7     c'    s'        1.6110    510.2775
+ 
+#quadratic_angle	cvff 
+
+> E = K2 * (Theta - Theta0)^2
+
+!Ver  Ref     I     J     K       Theta0         K2        
+!---- ---    ----  ----  ----    --------     -------
+ 3.1  23     mg2+  cl-   mg2+    144.0000     00.0000
+ 3.1  23     mg2+  oz    sz      144.0000     00.0000
+ 3.1  23     cl-   mg2+  cl-     144.0000     00.0000
+ 3.1  23     oz    mg2+  cl-     144.0000     00.0000
+ 3.2  24     sy    oy    sy      144.0000     00.0000
+ 3.2  34     py    oy    py      144.0000     00.0000
+ 3.2  34     vy    oy    vy      144.0000     00.0000
+ 3.2  35     ti4c  oy    ti4c    144.0000     00.0000
+ 3.2  35     ca2c  oy    ca2c    144.0000     00.0000
+ 3.2  36     nh4+  oy    nh4+    144.0000     00.0000
+ 3.2  36     so4y  oy    so4y    144.0000     00.0000
+ 3.2  36     cly-  oy    cly-    144.0000     00.0000
+ 3.2  35     sr2c  oy    sr2c    144.0000     00.0000
+ 3.2  34     ayt   oy    ayt     144.0000     00.0000
+ 3.2  24     ay    oy    ay      144.0000     00.0000
+ 3.1  23     sz    oz    sz      144.0000     00.0000
+ 3.1  23     az    oz    az      144.0000     00.0000
+ 3.1  23     pz    oz    pz      144.0000     00.0000
+ 3.1  23     ga    oz    ga      144.0000     00.0000
+ 3.1  23     ge    oz    ge      144.0000     00.0000
+ 3.1  23     tioc  oz    tioc    144.0000     00.0000
+ 3.1  23     titd  oz    titd    144.0000     00.0000
+ 3.1  23     li+   oz    li+     144.0000     00.0000
+ 3.1  23     na+   oz    na+     144.0000     00.0000
+ 3.2  24     nac+  oy    nac+    144.0000     00.0000
+ 3.1  23     k+    oz    k+      144.0000     00.0000
+ 3.1  23     rb+   oz    rb+     144.0000     00.0000
+ 3.1  23     cs+   oz    cs+     144.0000     00.0000
+ 3.1  23     mg2+  oz    mg2+    144.0000     00.0000
+ 3.3  24     mg2c  oy    mg2c    144.0000     00.0000
+ 3.2  25     mn4c  oy    mn4c    144.0000     00.0000
+ 3.3  25     mn3c  oy    mn3c    144.0000     00.0000
+ 3.3  25     co2c  oy    co2c    144.0000     00.0000
+ 3.3  25     ni2c  oy    ni2c    144.0000     00.0000
+ 3.3  25     lic+  oy    lic+    144.0000     00.0000
+ 3.1  23     ca2+  oz    ca2+    144.0000     00.0000
+ 3.1  23     ba2+  oz    ba2+    144.0000     00.0000
+ 3.1  23     cu2+  oz    cu2+    144.0000     00.0000
+ 3.2  24     fe2c  oy    fe2c    144.0000     00.0000
+ 3.1  26     f-    oz    f-      144.0000     00.0000
+ 3.1  23     cl-   oz    cl-     144.0000     00.0000
+ 3.1  23     br-   oz    br-     144.0000     00.0000
+ 3.1  23     i-    oz    i-      144.0000     00.0000
+ 3.1  23     so4   oz    so4     144.0000     00.0000
+ 3.2  24     hocl  oy    hocl    144.0000     00.0000
+ 3.2  27     pd2+  oy    pd2+    144.0000     00.0000
+ 3.4  30     lioh  o*    lioh    144.0000     00.0000
+ 3.4  30     naoh  o*    naoh    144.0000     00.0000
+ 3.4  30     koh   o*    koh     144.0000     00.0000
+ 3.4  30     foh   o*    foh     144.0000     00.0000
+ 3.4  30     cloh  o*    cloh    144.0000     00.0000
+ 3.4  33     beoh  o*    beoh    144.0000     00.0000
+ 3.4  33     beoh  o*    h*      144.0000     00.0000
+ 3.0  22     cp    cp    c'      120.0000     34.6799
+ 3.0  22     cp    c'    o       120.0000     54.4949
+ 3.0  22     cp    c'    o'      120.0000     54.4949
+ 3.0  22     cp    cp    no      120.0000     34.6799
+ 3.0  22     cp    no    o-      120.0000     54.4949
+ 3.0  22     o-    no    o-      120.0000    113.5731
+ 1.0   1     c     o     c'      109.5000     60.0000
+ 1.0   1     h     c     h       106.4000     39.5000
+ 1.0   1     h     c     c       110.0000     44.4000
+ 1.0   1     c     c     c       110.5000     46.6000
+ 1.0   1     c     c'    o'      120.0000     68.0000
+ 1.0   1     h     c     c'      109.5000     45.0000
+ 1.0   1     c     c     c'      110.5000     46.6000
+ 1.0   1     c'    n     hn      115.0000     37.5000
+ 1.0   1     c'    n     c       118.0000    111.0000
+ 1.0   1     hn    n     c       122.0000     35.0000
+ 1.0   1     n     c     c       109.5000     50.0000
+ 1.0   1     n     c     h       109.5000     51.5000
+ 1.0   1     n     c     c'      109.5000     50.0000
+ 1.0   1     c     c'    n       114.1000     53.5000
+ 1.0   1     o'    c'    n       120.0000     68.0000
+ 1.0   1     c     o     ho      106.0000     58.5000
+ 1.0   1     o     c     h       109.5000     57.0000
+ 1.0   1     c     c     o       109.5000     70.0000
+ 1.0   1     o     c     o       109.5000     70.0000
+ 1.0   1     hn    n     hn      125.0000     33.0000
+ 1.0   1     o'    c'    o       123.0000    145.0000
+ 1.0   1     c     c'    o       110.0000    122.8000
+ 1.0   1     c'    o     ho      112.0000     50.0000
+ 1.0   1     h     c'    o       110.0000     55.0000
+ 1.0   1     h     c'    o'      120.0000     55.0000
+ 1.0   1     o-    c'    o-      123.0000    145.0000
+ 1.0   1     c     c'    o-      120.0000     68.0000
+ 1.0   1     h     c'    o-      120.0000     55.0000
+ 1.0   1     c     n     c       120.0000     37.0000
+ 1.0   1     h     c'    n       120.0000     45.0000
+ 1.0   1     cp    cp    h       120.0000     37.0000
+ 1.0   1     cp    cp    cp      120.0000     90.0000
+ 1.0   1     h     c     cp      110.0000     44.4000
+ 1.0   1     c     cp    cp      120.0000     44.2000
+ 1.0   1     c     c     cp      110.5000     46.6000
+ 1.0   1     cp    o     ho      109.0000     50.0000
+ 1.0   1     o     cp    cp      120.0000     60.0000
+ 1.0   1     c     sh    hs       96.0000     48.0000
+ 1.0   1     h     c     sh      109.0000     45.0000
+ 1.0   1     h     c     s       109.0000     45.0000
+ 1.0   1     c     c     sh      109.0000     62.0000
+ 1.0   1     c     c     s       109.0000     62.0000
+ 1.0   1     c     s     c        99.0000     58.0000
+ 1.0   1     c     s     s       109.5000     75.0000
+ 1.0   1     h     c     n3      109.5000     57.3000
+ 1.0   1     hn    n3    hn      105.5000     36.0000
+ 1.0   1     c     n3    c       112.0000     86.3000
+ 1.0   1     c     n3    hn      110.0000     41.6000
+ 1.0   1     c     c     n3      109.5000     50.0000
+ 1.0   1     np    cp    np      134.0000    102.0000
+ 1.0   1     cp    cp    np      120.0000     90.0000
+ 1.0   1     h     cp    np      120.0000     50.0000
+ 1.0   1     cp    np    cp      114.0000     75.1000
+ 1.0   1     cp    np    hn      120.0000     27.5000
+ 1.0   1     h     cp    c5      120.0000     37.0000
+ 1.0   1     cp    cp    c5      120.0000     90.0000
+ 1.0   1     cp    c5    c5      120.0000     90.0000
+ 1.0   1     c5    c5    h       120.0000     37.0000
+ 1.0   1     c5    c5    c5      120.0000     90.0000
+ 1.0   1     h     c     c5      110.0000     44.4000
+ 1.0   1     c     c5    c5      120.0000     44.2000
+ 1.0   1     c     c     c5      110.5000     46.6000
+ 1.0   1     np    c5    np      134.0000    102.0000
+ 1.0   1     c5    c5    np      120.0000     90.0000
+ 1.0   1     cp    c5    np      120.0000     90.0000
+ 1.0   1     h     c5    np      120.0000     40.0000
+ 1.0   1     c5    np    c5      114.0000     75.1000
+ 1.0   1     c5    np    hn      120.0000     27.5000
+ 1.0   1     c     c5    np      120.0000     50.0000
+ 1.0   1     n     c'    n       120.0000    102.0000
+ 1.0   1     cp    o     c       109.5000     50.0000
+ 1.0   1     np    cp    n       120.0000    102.0000
+ 1.0   1     cp    cp    n       120.0000    102.0000
+ 1.0   1     hn    n     cp      115.0000     37.5000
+ 1.0   1     n3    c     c'      109.5000     50.0000
+ 1.0   1     cp    c     cp      110.5000     46.6000
+ 1.0   1     c     o     c       109.5000     60.0000
+ 1.0   1     h*    o*    h*      104.5000     50.0000
+ 1.0   1     p     o     c       120.0000     72.0000
+ 1.0   1     p     o     p       120.0000     72.0000
+ 1.0   1     o     p     o       109.5000    110.0000
+ 1.0   1     o'    p     o       109.5000    110.0000
+ 1.0   1     o'    p     o'      109.5000    110.0000
+ 1.0   1     o-    p     o-      109.5000    110.0000
+ 1.0   1     o     p     o-      109.5000    110.0000
+ 1.0   1     h     p     o-      109.5000     80.0000
+ 1.0   1     c5    np    c       128.8000     70.0000
+ 1.0   1     np    c     o       109.5000     80.0000
+ 1.0   1     np    c     h       109.5000     80.0000
+ 1.0   1     np    c     c       109.5000     80.0000
+ 1.0   1     c=    c'    n       114.1000     53.5000
+ 2.0  19     c=1   c'    n       114.1000     53.5000
+ 2.0  19     c=2   c'    n       114.1000     53.5000
+ 1.0   1     c'    c=    c=      122.3000     36.2000
+ 2.0  19     c'    c=1   c=      122.3000     36.2000
+ 2.0  19     c'    c=2   c=      122.3000     36.2000
+ 2.0  19     c'    c=    c=1     122.3000     36.2000
+ 2.0  19     c'    c=1   c=1     122.3000     36.2000
+ 2.0  19     c'    c=2   c=1     122.3000     36.2000
+ 2.0  19     c'    c=    c=2     122.3000     36.2000
+ 2.0  19     c'    c=1   c=2     122.3000     36.2000
+ 2.0  19     c'    c=2   c=2     122.3000     36.2000
+ 1.0   1     c     c=    c=      122.3000     36.2000
+ 2.0  19     c     c=1   c=      122.3000     36.2000
+ 2.0  19     c     c=2   c=      122.3000     36.2000
+ 2.0  19     c     c=    c=1     122.3000     36.2000
+ 2.0  19     c     c=1   c=1     122.3000     36.2000
+ 2.0  19     c     c=2   c=1     122.3000     36.2000
+ 2.0  19     c     c=    c=2     122.3000     36.2000
+ 2.0  19     c     c=1   c=2     122.3000     36.2000
+ 2.0  19     c     c=2   c=2     122.3000     36.2000
+ 1.0   1     c     c=    h       120.0000     37.5000
+ 2.0  19     c     c=1   h       120.0000     37.5000
+ 2.0  19     c     c=2   h       120.0000     37.5000
+ 1.0   1     c=    c     c=      110.5000     46.6000
+ 2.0  19     c=1   c     c=      110.5000     46.6000
+ 2.0  19     c=2   c     c=      110.5000     46.6000
+ 2.0  19     c=1   c     c=1     110.5000     46.6000
+ 2.0  19     c=1   c     c=2     110.5000     46.6000
+ 2.0  19     c=2   c     c=2     110.5000     46.6000
+ 1.0   1     c'    c     c=      110.5000     46.6000
+ 2.0  19     c'    c     c=1     110.5000     46.6000
+ 2.0  19     c'    c     c=2     110.5000     46.6000
+ 1.0   1     h     c     c=      110.0000     44.4000
+ 2.0  19     h     c     c=1     110.0000     44.4000
+ 2.0  19     h     c     c=2     110.0000     44.4000
+ 1.0   1     c=    c=    h       121.2000     33.8000
+ 2.0  19     c=1   c=    h       121.2000     33.8000
+ 2.0  19     c=2   c=    h       121.2000     33.8000
+ 2.0  19     c=    c=1   h       121.2000     33.8000
+ 2.0  19     c=1   c=1   h       121.2000     33.8000
+ 2.0  19     c=2   c=1   h       121.2000     33.8000
+ 2.0  19     c=    c=2   h       121.2000     33.8000
+ 2.0  19     c=1   c=2   h       121.2000     33.8000
+ 2.0  19     c=2   c=2   h       121.2000     33.8000
+ 1.0   1     c=    c=    np      120.0000     90.0000
+ 2.0  19     c=1   c=    np      120.0000     90.0000
+ 2.0  19     c=2   c=    np      120.0000     90.0000
+ 2.0  19     c=    c=1   np      120.0000     90.0000
+ 2.0  19     c=1   c=1   np      120.0000     90.0000
+ 2.0  19     c=2   c=1   np      120.0000     90.0000
+ 2.0  19     c=    c=2   np      120.0000     90.0000
+ 2.0  19     c=1   c=2   np      120.0000     90.0000
+ 2.0  19     c=2   c=2   np      120.0000     90.0000
+ 1.0   1     c=    np    c=      114.0000     75.1000
+ 2.0  19     c=1   np    c=      114.0000     75.1000
+ 2.0  19     c=2   np    c=      114.0000     75.1000
+ 2.0  19     c=1   np    c=1     114.0000     75.1000
+ 2.0  19     c=1   np    c=2     114.0000     75.1000
+ 2.0  19     c=2   np    c=2     114.0000     75.1000
+ 1.0   1     o'    c'    c=      120.0000     50.0000
+ 2.0  19     o'    c'    c=1     120.0000     50.0000
+ 2.0  19     o'    c'    c=2     120.0000     50.0000
+ 1.0   1     c     c=    c'      120.0000     50.0000
+ 2.0  19     c     c=1   c'      120.0000     50.0000
+ 2.0  19     c     c=2   c'      120.0000     50.0000
+ 1.0   1     h     c=    np      120.0000     40.0000
+ 2.0  19     h     c=1   np      120.0000     40.0000
+ 2.0  19     h     c=2   np      120.0000     40.0000
+ 1.0   1     c     np    c=      120.0000     50.0000
+ 2.0  19     c     np    c=1     120.0000     50.0000
+ 2.0  19     c     np    c=2     120.0000     50.0000
+ 1.0   1     cp    np    c5      114.0000     75.1000
+ 1.0   1     c5    cp    np      120.0000     90.0000
+ 1.0   1     c5    cp    n       120.0000    102.0000
+ 1.0   1     f     c     c       107.8000     99.0000
+ 1.0   1     f     c     h       107.1000     62.0000
+ 1.0   1     cl    c     c       107.8000     85.0000
+ 1.0   1     cl    c     h       107.1000     67.0000
+ 1.0   1     br    c     c       107.8000     96.0000
+ 1.0   1     br    c     h       107.1000     56.0000
+ 1.0   1     f     cp    cp      120.0000     99.0000
+ 1.0   1     cl    cp    cp      120.0000     85.0000
+ 1.0   1     br    cp    cp      120.0000     96.0000
+ 1.0   1     si    c     h       112.3000     34.6000
+ 1.0   1     c     si    c       113.5000     44.4000
+ 1.0   1     c     si    h       109.1000     32.7000
+ 1.0   1     h     si    h       112.0000     31.8000
+ 1.0   1     si    c     si      122.5000     42.2000
+ 1.0   1     c     si    o       117.3000     44.1000
+ 1.0   1     o     si    h       113.4000     33.3000
+ 1.0   1     si    o     si      149.8000     31.1000
+ 1.0   1     o     si    o       113.1000     42.3000
+ 1.0   1     si    o     c       124.1000     56.4000
+ 1.3   5     nt    nt    cp      180.0        50.0
+ 1.3   5     nt    nt    c       180.0        50.0
+ 1.3   6     cs    c5    c5      112.7000     70.0000
+ 1.3   6     cs    c5    h       124.0000     30.0000
+ 1.3   6     c5    cs    h       124.0000     30.0000
+ 1.3   6     cs    sp    cs       92.5670    126.5060
+ 1.3   6     sp    cs    c5      111.0390     88.7595
+ 1.3   6     sp    cs    h       119.9000     30.2723
+ 1.3   7     s'    c'    h       121.6300     40.9360
+ 1.3   7     h     c'    h       117.0200     26.3900
+ 1.3   7     c     c'    c       120.0000     40.0000
+ 1.3   7     s'    c'    c       120.0000     40.0000
+ 1.3   8     c5    op    c5      120.0000     75.0000
+ 3.2  24     oy    sy    oy      109.4700     00.0000
+ 3.2  34     oy    py    oy      109.4700     00.0000
+ 3.2  34     oy    vy    oy      109.4700     00.0000
+ 3.2  35     oy    ti4c  oy      109.4700     00.0000
+ 3.2  35     oy    ca2c  oy      109.4700     00.0000
+ 3.2  36     oy    nh4+  oy      109.4700     00.0000
+ 3.2  36     oy    so4y  oy      109.4700     00.0000
+ 3.2  36     oy    cly-  oy      109.4700     00.0000
+ 3.2  35     oy    sr2c  oy      109.4700     00.0000
+ 3.2  34     oy    ayt   oy      109.4700     00.0000
+ 3.2  24     oy    ay    oy      109.4700     00.0000
+ 3.1  23     oz    sz    oz      109.4700     00.0000
+ 3.1  23     oz    az    oz      109.4700     00.0000
+ 3.1  23     oz    pz    oz      109.4700     00.0000
+ 3.1  23     oz    ga    oz      109.4700     00.0000
+ 3.1  23     oz    ge    oz      109.4700     00.0000
+ 3.1  23     oz    tioc  oz      109.4700     00.0000
+ 3.1  23     oz    titd  oz      109.4700     00.0000
+ 3.1  23     oz    li+   oz      109.4700     00.0000
+ 3.2  24     oy    nac+  oy      109.4700     00.0000
+ 3.1  23     oz    na+   oz      109.4700     00.0000
+ 3.1  23     oz    k+    oz      109.4700     00.0000
+ 3.1  23     oz    rb+   oz      109.4700     00.0000
+ 3.1  23     oz    cs+   oz      109.4700     00.0000
+ 3.2  24     oy    mg2c  oy      109.4700     00.0000
+ 3.3  25     oy    mn4c  oy      109.4700     00.0000
+ 3.3  25     oy    mn3c  oy      109.4700     00.0000
+ 3.3  25     oy    co2c  oy      109.4700     00.0000
+ 3.3  25     oy    ni2c  oy      109.4700     00.0000
+ 3.3  25     oy    lic+  oy      109.4700     00.0000
+ 3.1  23     oz    mg2+  oz      109.4700     00.0000
+ 3.1  23     oz    ca2+  oz      109.4700     00.0000
+ 3.1  23     oz    ba2+  oz      109.4700     00.0000
+ 3.1  23     oz    cu2+  oz      109.4700     00.0000
+ 3.2  24     oy    fe2c  oy      109.4700     00.0000
+ 3.1  26     oz    f-    oz      109.4700     00.0000
+ 3.1  23     oz    cl-   oz      109.4700     00.0000
+ 3.1  23     oz    br-   oz      109.4700     00.0000
+ 3.1  23     oz    i-    oz      109.4700     00.0000
+ 3.1  23     oz    so4   oz      109.4700     00.0000
+ 3.2  24     oy    hocl  oy      109.4700     00.0000
+ 3.2  27     oy    pd2+  oy      109.4700     00.0000
+ 3.4  30     o*    lioh  o*      109.4700     00.0000
+ 3.4  30     o*    naoh  o*      109.4700     00.0000
+ 3.4  30     o*    koh   o*      109.4700     00.0000
+ 3.4  30     o*    foh   o*      109.4700     00.0000
+ 3.4  33     o*    beoh  o*      109.4700     00.0000
+ 3.4  30     o*    cloh  o*      109.4700     00.0000
+ 2.1  26     al    oz    al      149.8000     31.1000
+ 2.1  26     oz    al    oz      113.1000     42.3000
+ 2.1  26     oz    al    h       113.4000     33.3000
+ 2.1  26     h     al    h       112.0000     31.8000
+ 2.1  26     o     al    o       113.1000     42.3000
+ 2.1  26     o     al    h       113.4000     33.3000
+
+
+#bond-bond	cvff 
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver  Ref     I     J     K       K(b,b')
+!---- ---    ----  ----  ----     -------
+ 1.0   1     c     o     c'        0.0000
+ 1.0   1     h     c     h         0.0000
+ 1.0   1     h     c     c         0.0000
+ 1.0   1     c     c     c        28.5000
+ 1.0   1     c     c'    o'       25.0000
+ 1.0   1     h     c     c'        2.0000
+ 1.0   1     c     c     c'       28.5000
+ 1.0   1     c'    n     hn        2.0000
+ 1.0   1     c'    n     c        25.3000
+ 1.0   1     hn    n     c         2.0000
+ 1.0   1     n     c     c        25.0000
+ 1.0   1     n     c     h         2.0000
+ 1.0   1     n     c     c'       25.0000
+ 1.0   1     c     c'    n        45.9000
+ 1.0   1     o'    c'    n        10.0000
+ 1.0   1     c     o     ho        0.0000
+ 1.0   1     o     c     h         0.0000
+ 1.0   1     c     c     o        25.0000
+ 1.0   1     o     c     o        25.0000
+ 1.0   1     hn    n     hn       10.0000
+ 1.0   1     o'    c'    o         0.0000
+ 1.0   1     c     c'    o         0.0000
+ 1.0   1     c'    o     ho        0.0000
+ 1.0   1     h     c'    o         0.0000
+ 1.0   1     h     c'    o'       25.0000
+ 1.0   1     o-    c'    o-       50.0000
+ 1.0   1     c     c'    o-       50.0000
+ 1.0   1     h     c'    o-       50.0000
+ 1.0   1     c     n     c        50.0000
+ 1.0   1     h     c'    n         0.0000
+ 1.0   1     cp    cp    h       -16.0000
+ 1.0   1     cp    cp    cp       45.0000
+ 1.0   1     h     c     cp        0.0000
+ 1.0   1     c     cp    cp        0.0000
+ 1.0   1     c     c     cp       28.5000
+ 1.0   1     cp    o     ho        0.0000
+ 1.0   1     o     cp    cp       50.0000
+ 1.0   1     c     sh    hs        0.0000
+ 1.0   1     h     c     sh        0.0000
+ 1.0   1     h     c     s         0.0000
+ 1.0   1     c     c     sh        2.0000
+ 1.0   1     c     c     s         2.0000
+ 1.0   1     c     s     c         0.0000
+ 1.0   1     c     s     s         0.0000
+ 1.0   1     h     c     n3        0.0000
+ 1.0   1     hn    n3    hn        0.0000
+ 1.0   1     c     n3    c         0.0000
+ 1.0   1     c     n3    hn        0.0000
+ 1.0   1     c     c     n3        0.0000
+ 1.0   1     np    cp    np        0.0000
+ 1.0   1     cp    cp    np        0.0000
+ 1.0   1     h     cp    np        0.0000
+ 1.0   1     cp    np    cp        0.0000
+ 1.0   1     cp    np    hn        0.0000
+ 1.0   1     h     cp    c5      -16.0000
+ 1.0   1     cp    cp    c5       45.0000
+ 1.0   1     cp    c5    c5        0.0000
+ 1.0   1     c5    c5    h       -16.0000
+ 1.0   1     c5    c5    c5        0.0000
+ 1.0   1     h     c     c5        0.0000
+ 1.0   1     c     c5    c5        0.0000
+ 1.0   1     c     c     c5       28.5000
+ 1.0   1     np    c5    np        0.0000
+ 1.0   1     c5    c5    np        0.0000
+ 1.0   1     cp    c5    np        0.0000
+ 1.0   1     h     c5    np        0.0000
+ 1.0   1     c5    np    c5        0.0000
+ 1.0   1     c5    np    hn        0.0000
+ 1.0   1     c     c5    np        0.0000
+ 1.0   1     n     c'    n         0.0000
+ 1.0   1     cp    o     c         0.0000
+ 1.0   1     np    cp    n         0.0000
+ 1.0   1     cp    cp    n         0.0000
+ 1.0   1     hn    n     cp        2.0000
+ 1.0   1     n3    c     c'       25.0000
+ 1.0   1     cp    c     cp       28.5000
+ 1.0   1     c     o     c         0.0000
+ 1.0   1     h*    o*    h*      -14.5000
+ 1.0   1     p     o     c         0.0000
+ 1.0   1     p     o     p         0.0000
+ 1.0   1     o     p     o        80.0000
+ 1.0   1     o'    p     o        40.0000
+ 1.0   1     o'    p     o'       40.0000
+ 1.0   1     o-    p     o-       40.0000
+ 1.0   1     o     p     o-       40.0000
+ 1.0   1     h     p     o-        0.0000
+ 1.0   1     c5    np    c         0.0000
+ 1.0   1     np    c     o         0.0000
+ 1.0   1     np    c     h         0.0000
+ 1.0   1     np    c     c         0.0000
+ 1.0   1     c=    c'    n        45.9000
+ 2.0  19     c=1   c'    n        45.9000
+ 2.0  19     c=2   c'    n        45.9000
+ 1.0   1     c'    c=    c=       28.5000
+ 2.0  19     c'    c=1   c=       28.5000
+ 2.0  19     c'    c=2   c=       28.5000
+ 2.0  19     c'    c=    c=1      28.5000
+ 2.0  19     c'    c=1   c=1      28.5000
+ 2.0  19     c'    c=2   c=1      28.5000
+ 2.0  19     c'    c=    c=2      28.5000
+ 2.0  19     c'    c=1   c=2      28.5000
+ 2.0  19     c'    c=2   c=2      28.5000
+ 1.0   1     c     c=    c=       28.5000
+ 2.0  19     c     c=1   c=       28.5000
+ 2.0  19     c     c=2   c=       28.5000
+ 2.0  19     c     c=    c=1      28.5000
+ 2.0  19     c     c=1   c=1      28.5000
+ 2.0  19     c     c=2   c=1      28.5000
+ 2.0  19     c     c=    c=2      28.5000
+ 2.0  19     c     c=1   c=2      28.5000
+ 2.0  19     c     c=2   c=2      28.5000
+ 1.0   1     c     c=    h         0.0000
+ 2.0  19     c     c=1   h         0.0000
+ 2.0  19     c     c=2   h         0.0000
+ 1.0   1     c=    c     c=       28.5000
+ 2.0  19     c=1   c     c=       28.5000
+ 2.0  19     c=2   c     c=       28.5000
+ 2.0  19     c=1   c     c=1      28.5000
+ 2.0  19     c=1   c     c=2      28.5000
+ 2.0  19     c=2   c     c=2      28.5000
+ 1.0   1     c'    c     c=       28.5000
+ 2.0  19     c'    c     c=1      28.5000
+ 2.0  19     c'    c     c=2      28.5000
+ 1.0   1     h     c     c=        0.0000
+ 2.0  19     h     c     c=1       0.0000
+ 2.0  19     h     c     c=2       0.0000
+ 1.0   1     c=    c=    h         0.0000
+ 2.0  19     c=1   c=    h         0.0000
+ 2.0  19     c=2   c=    h         0.0000
+ 2.0  19     c=    c=1   h         0.0000
+ 2.0  19     c=1   c=1   h         0.0000
+ 2.0  19     c=2   c=1   h         0.0000
+ 2.0  19     c=    c=2   h         0.0000
+ 2.0  19     c=1   c=2   h         0.0000
+ 2.0  19     c=2   c=2   h         0.0000
+ 1.0   1     c=    c=    np        0.0000
+ 2.0  19     c=1   c=    np        0.0000
+ 2.0  19     c=2   c=    np        0.0000
+ 2.0  19     c=    c=1   np        0.0000
+ 2.0  19     c=1   c=1   np        0.0000
+ 2.0  19     c=2   c=1   np        0.0000
+ 2.0  19     c=    c=2   np        0.0000
+ 2.0  19     c=1   c=2   np        0.0000
+ 2.0  19     c=2   c=2   np        0.0000
+ 1.0   1     c=    np    c=        0.0000
+ 2.0  19     c=1   np    c=        0.0000
+ 2.0  19     c=2   np    c=        0.0000
+ 2.0  19     c=1   np    c=1       0.0000
+ 2.0  19     c=1   np    c=2       0.0000
+ 2.0  19     c=2   np    c=2       0.0000
+ 1.0   1     o'    c'    c=        0.0000
+ 2.0  19     o'    c'    c=1       0.0000
+ 2.0  19     o'    c'    c=2       0.0000
+ 1.0   1     c     c=    c'        0.0000
+ 2.0  19     c     c=1   c'        0.0000
+ 2.0  19     c     c=2   c'        0.0000
+ 1.0   1     h     c=    np        0.0000
+ 2.0  19     h     c=1   np        0.0000
+ 2.0  19     h     c=2   np        0.0000
+ 1.0   1     c     np    c=        0.0000
+ 2.0  19     c     np    c=1       0.0000
+ 2.0  19     c     np    c=2       0.0000
+ 1.0   1     cp    np    c5        0.0000
+ 1.0   1     c5    cp    np        0.0000
+ 1.0   1     c5    cp    n         0.0000
+ 1.0   1     f     c     c         0.0000
+ 1.0   1     f     c     h         0.0000
+ 1.0   1     cl    c     c         0.0000
+ 1.0   1     cl    c     h         0.0000
+ 1.0   1     br    c     c         0.0000
+ 1.0   1     br    c     h         0.0000
+ 1.0   1     f     cp    cp        0.0000
+ 1.0   1     cl    cp    cp        0.0000
+ 1.0   1     br    cp    cp        0.0000
+ 1.0   1     si    c     h        23.8000
+ 1.0   1     c     si    c        12.2000
+ 1.0   1     c     si    h         6.7000
+ 1.0   1     h     si    h        17.4000
+ 1.0   1     si    c     si       12.2000
+ 1.0   1     c     si    o        42.0000
+ 1.0   1     o     si    h        27.9000
+ 1.0   1     si    o     si       71.3000
+ 1.0   1     o     si    o        71.3000
+ 1.0   1     si    o     c        77.1000
+ 1.3   6     cs    c5    c5        0.0000
+ 1.3   6     cs    c5    h       -16.0000
+ 1.3   6     c5    cs    h       -16.0000
+ 1.3   6     cs    sp    cs        0.0000
+ 1.3   6     sp    cs    c5        0.0000
+ 1.3   6     sp    cs    h         0.0000
+! 1.0   1     $$    C$4   $$        0.0000
+! 1.0   1     $$    C$3   $$        0.0000
+! 1.0   1     $$    C$2   $$        0.0000
+! 1.0   1     $$    O$2   $$        0.0000
+! 1.0   1     $$    N$4   $$        0.0000
+! 1.0   1     $$    N$3   $$        0.0000
+! 1.0   1     $$    N$2   $$        0.0000
+! 1.0   1     $$    S$2   $$        0.0000
+! 1.0   1     $$    P$4   $$        0.0000
+! 1.0   1     O$$   N$3   O$$       0.0000
+! 1.0   1     C$$   S$2   H$$       0.0000
+! 1.0   1     C$$   S$2   C$$       0.0000
+! 1.0   1     C$$   S$2   S$$       0.0000
+ 
+#bond-angle	cvff 
+
+> E = K * (R - R0) * (Theta - Theta0)
+
+!Ver  Ref     I     J     K       K(b,theta) K(b',theta)
+!---- ---    ----  ----  ----     ---------- -----------
+ 1.0   1     c     o     c'       57.0000     57.0000
+ 1.0   1     h     c     h         0.0000
+ 1.0   1     h     c     c        12.6000     38.4000
+ 1.0   1     c     c     c        60.2000
+ 1.0   1     c     c'    o'       30.0000      2.0000
+ 1.0   1     h     c     c'        2.0000     38.4000
+ 1.0   1     c     c     c'       60.2000     60.2000
+ 1.0   1     c'    n     hn       23.3000      2.0000
+ 1.0   1     c'    n     c        30.0000     31.5000
+ 1.0   1     hn    n     c         2.0000     23.3000
+ 1.0   1     n     c     c        35.0000     35.0000
+ 1.0   1     n     c     h        40.0000      2.0000
+ 1.0   1     n     c     c'       35.0000     35.0000
+ 1.0   1     c     c'    n        31.5000      2.0000
+ 1.0   1     o'    c'    n         2.0000      2.0000
+ 1.0   1     c     o     ho       57.0000      0.0000
+ 1.0   1     o     c     h        64.4000      0.0000
+ 1.0   1     c     c     o         0.0000      0.0000
+ 1.0   1     o     c     o         0.0000
+ 1.0   1     hn    n     hn        2.0000
+ 1.0   1     o'    c'    o         0.0000      0.0000
+ 1.0   1     c     c'    o         0.0000      0.0000
+ 1.0   1     c'    o     ho        0.0000      0.0000
+ 1.0   1     h     c'    o         0.0000      0.0000
+ 1.0   1     h     c'    o'        2.0000     30.0000
+ 1.0   1     o-    c'    o-        0.0000
+ 1.0   1     c     c'    o-        0.0000     30.0000
+ 1.0   1     h     c'    o-        0.0000     30.0000
+ 1.0   1     c     n     c        50.0000
+ 1.0   1     h     c'    n         0.0000      0.0000
+ 1.0   1     cp    cp    h        50.0000      0.0000
+ 1.0   1     cp    cp    cp      -50.0000
+ 1.0   1     h     c     cp       12.6000     38.4000
+ 1.0   1     c     cp    cp      -50.0000    -50.0000
+ 1.0   1     c     c     cp       60.2000     60.2000
+ 1.0   1     cp    o     ho        0.0000      0.0000
+ 1.0   1     o     cp    cp        0.0000      0.0000
+ 1.0   1     c     sh    hs        0.0000      0.0000
+ 1.0   1     h     c     sh        0.0000      0.0000
+ 1.0   1     h     c     s         0.0000      0.0000
+ 1.0   1     c     c     sh       50.0000     50.0000
+ 1.0   1     c     c     s        50.0000     50.0000
+ 1.0   1     c     s     c         0.0000
+ 1.0   1     c     s     s         0.0000      0.0000
+ 1.0   1     h     c     n3        0.0000      0.0000
+ 1.0   1     hn    n3    hn        0.0000
+ 1.0   1     c     n3    c         0.0000
+ 1.0   1     c     n3    hn        0.0000      0.0000
+ 1.0   1     c     c     n3        0.0000      0.0000
+ 1.0   1     np    cp    np        0.0000
+ 1.0   1     cp    cp    np        0.0000      0.0000
+ 1.0   1     h     cp    np        0.0000     50.0000
+ 1.0   1     cp    np    cp        0.0000
+ 1.0   1     cp    np    hn        0.0000      0.0000
+ 1.0   1     h     cp    c5        0.0000     50.0000
+ 1.0   1     cp    cp    c5      -50.0000    -50.0000
+ 1.0   1     cp    c5    c5        0.0000      0.0000
+ 1.0   1     c5    c5    h        50.0000      0.0000
+ 1.0   1     c5    c5    c5        0.0000
+ 1.0   1     h     c     c5       12.6000     38.4000
+ 1.0   1     c     c5    c5      -50.0000    -50.0000
+ 1.0   1     c     c     c5       60.2000     60.2000
+ 1.0   1     np    c5    np        0.0000
+ 1.0   1     c5    c5    np        0.0000      0.0000
+ 1.0   1     cp    c5    np        0.0000      0.0000
+ 1.0   1     h     c5    np        0.0000     50.0000
+ 1.0   1     c5    np    c5        0.0000
+ 1.0   1     c5    np    hn        0.0000      0.0000
+ 1.0   1     c     c5    np        0.0000      0.0000
+ 1.0   1     n     c'    n         0.0000
+ 1.0   1     cp    o     c         0.0000      0.0000
+ 1.0   1     np    cp    n         0.0000      0.0000
+ 1.0   1     cp    cp    n         0.0000      0.0000
+ 1.0   1     hn    n     cp        2.0000     23.3000
+ 1.0   1     n3    c     c'       35.0000     35.0000
+ 1.0   1     cp    c     cp       60.2000
+ 1.0   1     c     o     c        57.0000
+ 1.0   1     h*    o*    h*       31.3000
+ 1.0   1     p     o     c         0.0000      0.0000
+ 1.0   1     p     o     p         0.0000
+ 1.0   1     o     p     o         0.0000
+ 1.0   1     o'    p     o         0.0000      0.0000
+ 1.0   1     o'    p     o'        0.0000
+ 1.0   1     o-    p     o-        0.0000
+ 1.0   1     o     p     o-        0.0000      0.0000
+ 1.0   1     h     p     o-        0.0000     60.0000
+ 1.0   1     c5    np    c         0.0000      0.0000
+ 1.0   1     np    c     o         0.0000      0.0000
+ 1.0   1     np    c     h         0.0000      0.0000
+ 1.0   1     np    c     c         0.0000      0.0000
+ 1.0   1     c=    c'    n        31.5000      2.0000
+ 2.0  19     c=1   c'    n        31.5000      2.0000
+ 2.0  19     c=2   c'    n        31.5000      2.0000
+ 1.0   1     c'    c=    c=       60.2000     60.2000
+ 2.0  19     c'    c=1   c=       60.2000     60.2000
+ 2.0  19     c'    c=2   c=       60.2000     60.2000
+ 2.0  19     c'    c=    c=1      60.2000     60.2000
+ 2.0  19     c'    c=1   c=1      60.2000     60.2000
+ 2.0  19     c'    c=2   c=1      60.2000     60.2000
+ 2.0  19     c'    c=    c=2      60.2000     60.2000
+ 2.0  19     c'    c=1   c=2      60.2000     60.2000
+ 2.0  19     c'    c=2   c=2      60.2000     60.2000
+ 1.0   1     c     c=    c=       60.2000     60.2000
+ 2.0  19     c     c=1   c=       60.2000     60.2000
+ 2.0  19     c     c=2   c=       60.2000     60.2000
+ 2.0  19     c     c=    c=1      60.2000     60.2000
+ 2.0  19     c     c=1   c=1      60.2000     60.2000
+ 2.0  19     c     c=2   c=1      60.2000     60.2000
+ 2.0  19     c     c=    c=2      60.2000     60.2000
+ 2.0  19     c     c=1   c=2      60.2000     60.2000
+ 2.0  19     c     c=2   c=2      60.2000     60.2000
+ 1.0   1     c     c=    h         0.0000     38.4000
+ 2.0  19     c     c=1   h         0.0000     38.4000
+ 2.0  19     c     c=2   h         0.0000     38.4000
+ 1.0   1     c=    c     c=       60.2000     
+ 2.0  19     c=1   c     c=       60.2000     60.2000
+ 2.0  19     c=2   c     c=       60.2000     60.2000
+ 2.0  19     c=1   c     c=1      60.2000    
+ 2.0  19     c=1   c     c=2      60.2000     60.2000
+ 2.0  19     c=2   c     c=2      60.2000  
+ 1.0   1     c'    c     c=       60.2000     60.2000
+ 2.0  19     c'    c     c=1      60.2000     60.2000
+ 2.0  19     c'    c     c=2      60.2000     60.2000
+ 1.0   1     h     c     c=       12.6000     38.4000
+ 2.0  19     h     c     c=1      12.6000     38.4000
+ 2.0  19     h     c     c=2      12.6000     38.4000
+ 1.0   1     c=    c=    h        38.4000      0.0000
+ 2.0  19     c=1   c=    h        38.4000      0.0000
+ 2.0  19     c=2   c=    h        38.4000      0.0000
+ 2.0  19     c=    c=1   h        38.4000      0.0000
+ 2.0  19     c=1   c=1   h        38.4000      0.0000
+ 2.0  19     c=2   c=1   h        38.4000      0.0000
+ 2.0  19     c=    c=2   h        38.4000      0.0000
+ 2.0  19     c=1   c=2   h        38.4000      0.0000
+ 2.0  19     c=2   c=2   h        38.4000      0.0000
+ 2.0  19     c=    c=    np        0.0000      0.0000
+ 2.0  19     c=1   c=    np        0.0000      0.0000
+ 2.0  19     c=2   c=    np        0.0000      0.0000
+ 2.0  19     c=    c=1   np        0.0000      0.0000
+ 2.0  19     c=1   c=1   np        0.0000      0.0000
+ 2.0  19     c=2   c=1   np        0.0000      0.0000
+ 1.0   1     c=    c=2   np        0.0000      0.0000
+ 2.0  19     c=1   c=2   np        0.0000      0.0000
+ 2.0  19     c=2   c=2   np        0.0000      0.0000
+ 1.0   1     c=    np    c=        0.0000
+ 2.0  19     c=1   np    c=        0.0000      0.0000
+ 2.0  19     c=2   np    c=        0.0000      0.0000 
+ 2.0  19     c=1   np    c=1       0.0000
+ 2.0  19     c=1   np    c=2       0.0000      0.0000
+ 2.0  19     c=2   np    c=2       0.0000
+ 1.0   1     o'    c'    c=        0.0000      0.0000
+ 2.0  19     o'    c'    c=1       0.0000      0.0000
+ 2.0  19     o'    c'    c=2       0.0000      0.0000
+ 1.0   1     c     c=    c'        0.0000      0.0000
+ 2.0  19     c     c=1   c'        0.0000      0.0000
+ 2.0  19     c     c=2   c'        0.0000      0.0000
+ 1.0   1     h     c=    np        0.0000     50.0000
+ 2.0  19     h     c=1   np        0.0000     50.0000
+ 2.0  19     h     c=2   np        0.0000     50.0000
+ 1.0   1     c     np    c=        0.0000      0.0000
+ 2.0  19     c     np    c=1       0.0000      0.0000
+ 2.0  19     c     np    c=2       0.0000      0.0000
+ 1.0   1     cp    np    c5        0.0000      0.0000
+ 1.0   1     c5    cp    np        0.0000      0.0000
+ 1.0   1     c5    cp    n         0.0000      0.0000
+ 1.0   1     f     c     c         0.0000      0.0000
+ 1.0   1     f     c     h         0.0000      0.0000
+ 1.0   1     cl    c     c         0.0000      0.0000
+ 1.0   1     cl    c     h         0.0000      0.0000
+ 1.0   1     br    c     c         0.0000      0.0000
+ 1.0   1     br    c     h         0.0000      0.0000
+ 1.0   1     f     cp    cp        0.0000      0.0000
+ 1.0   1     cl    cp    cp        0.0000      0.0000
+ 1.0   1     br    cp    cp        0.0000      0.0000
+ 1.0   1     si    c     h        24.5000     16.2000
+ 1.0   1     c     si    c         1.3000
+ 1.0   1     c     si    h         1.9000     -4.1000
+ 1.0   1     h     si    h         4.2000
+ 1.0   1     si    c     si       20.0000
+ 1.0   1     c     si    o       -19.0000     45.0000
+ 1.0   1     o     si    h         0.0000     -6.4000
+ 1.0   1     si    o     si       19.0000
+ 1.0   1     o     si    o        11.0000
+ 1.0   1     si    o     c        80.0000     62.0000
+ 1.3   6     cs    c5    c5        0.0000      0.0000
+ 1.3   6     cs    c5    h        50.0000      0.0000
+ 1.3   6     c5    cs    h        50.0000      0.0000
+ 1.3   6     cs    sp    cs        0.0000
+ 1.3   6     sp    cs    c5        0.0000      0.0000
+ 1.3   6     sp    cs    h         0.0000      0.0000
+! 1.0   1     $$    C$4   $$        0.0000
+! 1.0   1     $$    C$3   $$        0.0000
+! 1.0   1     $$    C$2   $$        0.0000
+! 1.0   1     $$    O$2   $$        0.0000
+! 1.0   1     $$    N$4   $$        0.0000
+! 1.0   1     $$    N$3   $$        0.0000
+! 1.0   1     $$    N$2   $$        0.0000
+! 1.0   1     $$    S$2   $$        0.0000
+! 1.0   1     $$    P$4   $$        0.0000
+! 1.0   1     O$$   N$3   O$$       0.0000
+! 1.0   1     C$$   S$2   H$$       0.0000      0.0000
+! 1.0   1     C$$   S$2   C$$       0.0000
+! 1.0   1     C$$   S$2   S$$       0.0000      0.0000
+
+#torsion_1	cvff 
+
+> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
+
+!Ver  Ref     I     J     K     L           Kphi        n           Phi0
+!---- ---    ----  ----  ----  ----      -------      ------     -------
+ 3.1  23     *     cl-   mg2+  *         00.0000        2       000.0000
+ 3.2  24     *     sy    oy    *         00.0000        2       000.0000
+ 3.2  34     *     py    oy    *         00.0000        2       000.0000
+ 3.2  34     *     vy    oy    *         00.0000        2       000.0000
+ 3.2  35     *     ti4c  oy    *         00.0000        2       000.0000
+ 3.2  35     *     ca2c  oy    *         00.0000        2       000.0000
+ 3.2  36     *     nh4+  oy    *         00.0000        2       000.0000
+ 3.2  36     *     so4y  oy    *         00.0000        2       000.0000
+ 3.2  36     *     cly-  oy    *         00.0000        2       000.0000
+ 3.2  35     *     sr2c  oy    *         00.0000        2       000.0000
+ 3.2  34     *     ayt   oy    *         00.0000        2       000.0000
+ 3.2  24     *     ay    oy    *         00.0000        2       000.0000
+ 3.1  23     *     sz    oz    *         00.0000        2       000.0000
+ 3.1  23     *     az    oz    *         00.0000        2       000.0000
+ 3.1  23     *     pz    oz    *         00.0000        2       000.0000
+ 3.1  23     *     ga    oz    *         00.0000        2       000.0000
+ 3.1  23     *     ge    oz    *         00.0000        2       000.0000
+ 3.1  23     *     tioc  oz    *         00.0000        2       000.0000
+ 3.1  23     *     titd  oz    *         00.0000        2       000.0000
+ 3.1  23     *     li+   oz    *         00.0000        2       000.0000
+ 3.2  24     *     nac+  oy    *         00.0000        2       000.0000
+ 3.1  23     *     na+   oz    *         00.0000        2       000.0000
+ 3.1  23     *     k+    oz    *         00.0000        2       000.0000
+ 3.1  23     *     rb+   oz    *         00.0000        2       000.0000
+ 3.1  23     *     cs+   oz    *         00.0000        2       000.0000
+ 3.2  24     *     mg2c  oy    *         00.0000        2       000.0000
+ 3.3  25     *     mn4c  oy    *         00.0000        2       000.0000
+ 3.3  25     *     mn3c  oy    *         00.0000        2       000.0000
+ 3.3  25     *     co2c  oy    *         00.0000        2       000.0000
+ 3.3  25     *     ni2c  oy    *         00.0000        2       000.0000
+ 3.3  25     *     lic+  oy    *         00.0000        2       000.0000
+ 3.1  23     *     mg2+  oz    *         00.0000        2       000.0000
+ 3.1  23     *     ca2+  oz    *         00.0000        2       000.0000
+ 3.1  23     *     ba2+  oz    *         00.0000        2       000.0000
+ 3.1  23     *     cu2+  oz    *         00.0000        2       000.0000
+ 3.2  24     *     fe2c  oy    *         00.0000        2       000.0000
+ 3.1  26     *     f-    oz    *         00.0000        2       000.0000
+ 3.1  23     *     cl-   oz    *         00.0000        2       000.0000
+ 3.1  23     *     br-   oz    *         00.0000        2       000.0000
+ 3.1  23     *     i-    oz    *         00.0000        2       000.0000
+ 3.1  23     *     so4   oz    *         00.0000        2       000.0000
+ 3.2  24     *     hocl  oy    *         00.0000        2       000.0000
+ 3.2  27     *     pd2+  oy    *         00.0000        2       000.0000
+ 3.4  30     *     lioh  o*    *         00.0000        2       000.0000
+ 3.4  30     *     naoh  o*    *         00.0000        2       000.0000
+ 3.4  30     *     koh   o*    *         00.0000        2       000.0000
+ 3.4  30     *     foh   o*    *         00.0000        2       000.0000
+ 3.4  30     *     cloh  o*    *         00.0000        2       000.0000
+ 3.4  33     *     beoh  o*    *         00.0000        2       000.0000
+ 3.0  22     *     cp    no    *         10.0000        2       180.0000
+ 1.0   1     *     cp    c'    *         10.0000        2       180.0000
+ 1.0   1     *     c     c     *          1.4225        3         0.0000
+ 1.0   1     *     c     c'    *          0.0000        0         0.0000
+ 1.0   1     *     c     n     *          0.0000        0         0.0000
+ 1.0   1     *     c     o     *          0.3900        3         0.0000
+ 1.0   1     *     c     of    *          0.3900        3         0.0000
+ 1.0   1     *     c'    n2    *          6.0000        2       180.0000
+ 1.0   1     *     cr    n2    *         13.6000        2       180.0000
+ 1.0   1     *     n     cr    *         13.6000        2       180.0000
+ 1.0   1     *     c'    o     *          4.5000        2       180.0000
+ 1.0   1     *     cp    cp    *         12.0000        2       180.0000
+ 1.0   1     *     cp    c     *          0.0000        2         0.0000
+ 1.9  17    cp     cp    c    cp          0.6750        4         0.0000
+ 1.0   1     *     ct    ct    *          0.0000        0         0.0000
+ 1.0   1     *     c     ct    *          0.0000        0         0.0000
+ 1.0   1     *     c'    ct    *          0.0000        0         0.0000
+ 1.0   1     *     o     ct    *          0.0000        0         0.0000
+ 1.0   1     *     n     ct    *          0.0000        0         0.0000
+ 1.0   1     *     s     ct    *          0.0000        0         0.0000
+ 1.0   1     *     cp    ct    *          0.0000        0         0.0000
+ 1.0   1     *     ct    nt    *          0.0000        0         0.0000
+ 1.3   5     *     c     nt    *          0.0000        0         0.0000
+ 1.3   5     *     c'    nt    *          0.0000        0         0.0000
+ 1.3   5     *     o     nt    *          0.0000        0         0.0000
+ 1.3   5     *     n     nt    *          0.0000        0         0.0000
+ 1.3   5     *     s     nt    *          0.0000        0         0.0000
+ 1.3   5     *     cp    nt    *          0.0000        0         0.0000
+ 1.0   1     *     cp    o     *          1.5000        2       180.0000
+ 1.9  16    cp     cp    o     c          1.8000        2       180.0000
+ 1.0   1     *     cp    of    *          3.5000        2       180.0000
+ 1.0   1     *     c     sh    *          0.4200        3         0.0000
+ 1.0   1     *     c     s     *          0.4200        3         0.0000
+ 1.0   1     *     s     s     *          5.5000        2         0.0000
+ 1.0   1     *     n3    c     *          0.8000        3         0.0000
+ 1.0   1     *     n2    c     *          0.0000        0         0.0000
+ 1.0   1     *     cp    np    *          4.0000        2       180.0000
+ 1.0   1     *     cp    n2    *         10.0000        2       180.0000
+ 1.0   1     *     cp    n     *         10.0000        2       180.0000
+ 1.0   1     *     p     o     *          0.7500        3         0.0000
+ 1.0   1     *     c=    np    *          4.0000        2       180.0000
+ 2.0  19     *     c=1   np    *          4.0000        2       180.0000
+ 2.0  19     *     c=2   np    *          4.0000        2       180.0000
+ 1.0   1     *     c=    c=    *         16.3000        2       180.0000
+ 2.0  19     *     c=1   c=    *         16.3000        2       180.0000
+ 2.0  19     *     c=2   c=    *         16.3000        2       180.0000
+ 2.0  19     *     c=1   c=1   *         16.3000        2       180.0000
+ 2.0  19     *     c=1   c=2   *         16.3000        2       180.0000
+ 2.0  19     *     c=2   c=2   *         16.3000        2       180.0000
+ 1.0   1     *     c=    c     *          1.2660        3         0.0000
+ 2.0  19     *     c=1   c     *          1.2660        3         0.0000
+ 2.0  19     *     c=2   c     *          1.2660        3         0.0000
+ 1.0   1     *     np    c     *          0.0000        0         0.0000
+ 1.0   1     *     c'    c=    *          1.8000        2       180.0000
+ 2.0  19     *     c'    c=1   *          1.8000        2       180.0000
+ 2.0  19     *     c'    c=2   *          1.8000        2       180.0000
+ 1.3   6     *     cs    cp    *          6.0000        2       180.0000
+ 1.3   6     cs    sp    cs    cp        12.0000        2       180.0000
+ 1.3   6     cs    sp    cs    h          3.9316        2       180.0000
+ 1.3   6     sp    cs    cp    cp         6.4517        2       180.0000
+ 1.3   6     sp    cs    cp    h          2.0000        2       180.0000
+ 1.0   1     c     c'    n     c          3.2000        2       180.0000
+ 1.0   1     c     c'    n     hn         1.2000        2       180.0000
+ 1.0   1     o'    c'    n     c          3.8000        2       180.0000
+ 1.0   1     o'    c'    n     hn         1.8000        2       180.0000
+ 1.0   1     h     c'    n     c          3.2000        2       180.0000
+ 1.0   1     h     c     si    c          0.4000        3         0.0000
+ 1.0   1     h     c     si    h          0.2800        3         0.0000
+ 1.0   1     c     si    c     si        -1.7000        3         0.0000
+ 1.0   1     h     si    c     si         1.0000        3         0.0000
+ 1.0   1     h     c     si    o         -0.1000        3         0.0000
+ 1.0   1     c     si    o     si         0.4000        3         0.0000
+ 1.0   1     h     si    o     si         1.0000        3         0.0000
+ 1.0   1     si    o     si    o          0.3000        3         0.0000
+ 1.0   1     o     si    o     c          0.1000        3         0.0000
+ 1.0   1     h     si    o     c         -0.1000        3         0.0000
+ 1.0   1     si    o     c     h          0.7000        3         0.0000
+! 1.6  12     $$    N$3   C$3   O$3        0.0000        0         0.0000
+! 1.0   1     $$    C$1   C$1   $$         1.4225        3         0.0000
+! 1.0   1     $$    C$2   C$2   $$        12.0000        2       180.0000
+! 1.0   1     $$    C$3   C$3   $$        16.3000        2       180.0000
+! 1.0   1     $$    C$5   C$5   $$         0.0000        2       180.0000
+! 1.0   1     $$    C$1   C$5   $$         0.0000        2       180.0000
+! 1.0   1     $$    C$1   O$1   $$         0.3900        3         0.0000
+! 1.0   1     $$    C$1   N$1   $$         0.3000        3         0.0000
+! 1.0   1     $$    C$2   N$2   $$         4.0000        2       180.0000
+! 1.0   1     $$    C$3   N$3   $$        16.3000        2       180.0000
+! 1.0   1     $$    C$5   N$5   $$         0.0000        2       180.0000
+! 1.0   1     $$    C$1   S$1   $$         0.4200        3         0.0000
+! 1.0   1     $$    S$1   S$1   $$         5.5000        2         0.0000
+! 1.0   1     $$    O$1   O$1   $$         0.3900        3         0.0000
+! 1.0   1     $$    O$1   N$1   $$         0.3900        3         0.0000
+! 1.0   1     $$    O$1   P$1   $$         0.7500        2       180.0000
+! 1.0   1     $$    N$1   N$1   $$         0.3000        3         0.0000
+ 
+#angle-angle-torsion_1	cvff 
+
+>  E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
+!Ver  Ref     I     J     K     L      K(Ang,Ang,Tor)
+!---- ---    ----  ----  ----  ----    --------------
+ 1.0   1     *     c     c     *        -10.5000
+ 1.0   1     *     c     c'    *          0.0000
+ 1.0   1     *     c     n     *          0.0000
+ 1.0   1     *     c     o     *          0.0000
+ 1.0   1     *     c     of    *          0.0000
+ 1.0   1     *     c'    n2    *          0.0000
+ 1.0   1     *     cr    n2    *          0.0000
+ 1.0   1     *     n     cr    *          0.0000
+ 1.0   1     *     c'    o     *          0.0000
+ 1.0   1     *     cp    cp    *         -8.5000
+ 1.0   1     *     cp    c     *          0.0000
+ 1.0   1     *     ct    ct    *          0.0000
+ 1.0   1     *     c     ct    *          0.0000
+ 1.0   1     *     c'    ct    *          0.0000
+ 1.0   1     *     o     ct    *          0.0000
+ 1.0   1     *     n     ct    *          0.0000
+ 1.0   1     *     s     ct    *          0.0000
+ 1.0   1     *     cp    ct    *          0.0000
+ 1.0   1     *     ct    nt    *          0.0000
+ 1.0   1     *     cp    o     *          0.0000
+ 1.0   1     *     cp    of    *          0.0000
+ 1.0   1     *     c     sh    *        -10.5000
+ 1.0   1     *     c     s     *        -10.5000
+ 1.0   1     *     s     s     *          0.0000
+ 1.0   1     *     n3    c     *        -10.5000
+ 1.0   1     *     n2    c     *          0.0000
+ 1.0   1     *     cp    np    *          0.0000
+ 1.0   1     *     cp    n2    *          0.0000
+ 1.0   1     *     cp    n     *          0.0000
+ 1.0   1     *     cp    c'    *          0.0000
+ 1.0   1     *     p     o     *          0.0000
+ 1.0   1     *     c=    np    *          0.0000
+ 2.0  19     *     c=1   np    *          0.0000
+ 2.0  19     *     c=2   np    *          0.0000
+ 1.0   1     *     c=    c=    *          0.0000
+ 2.0  19     *     c=1   c=    *          0.0000
+ 2.0  19     *     c=2   c=    *          0.0000
+ 2.0  19     *     c=1   c=1   *          0.0000
+ 2.0  19     *     c=1   c=2   *          0.0000
+ 2.0  19     *     c=2   c=2   *          0.0000
+ 1.0   1     *     c=    c     *          0.0000
+ 2.0  19     *     c=1   c     *          0.0000
+ 2.0  19     *     c=2   c     *          0.0000
+ 1.0   1     *     np    c     *          0.0000
+ 1.0   1     *     c'    c=    *          0.0000
+ 2.0  19     *     c'    c=1   *          0.0000
+ 2.0  19     *     c'    c=2   *          0.0000
+ 1.3   6     *     cs    cp    *         -8.5000
+ 1.3   6     cs    sp    cs    cp        -8.5000
+ 1.3   6     cs    sp    cs    h         -8.5000
+ 1.3   6     sp    cs    cp    cp        -8.5000
+ 1.3   6     sp    cs    cp    h         -8.5000
+ 1.0   1     c     c'    n     c         -8.0000
+ 1.0   1     c     c'    n     hn       -12.0000
+ 1.0   1     o'    c'    n     c         -8.0000
+ 1.0   1     o'    c'    n     hn       -12.0000
+ 1.0   1     h     c'    n     c         -8.0000
+ 1.0   1     h     c     si    c          0.0000
+ 1.0   1     h     c     si    h          0.0000
+ 1.0   1     c     si    c     si         0.0000
+ 1.0   1     h     si    c     si         0.0000
+ 1.0   1     h     c     si    o          0.0000
+ 1.0   1     c     si    o     si         0.0000
+ 1.0   1     h     si    o     si         0.0000
+ 1.0   1     si    o     si    o          0.0000
+ 1.0   1     o     si    o     c          0.0000
+ 1.0   1     h     si    o     c          0.0000
+ 1.0   1     si    o     c     h          0.0000
+
+#out_of_plane	cvff 
+
+> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
+
+!Ver  Ref     I     J     K     L           Kchi        n           Chi0
+!---- ---    ----  ----  ----  ----      -------      ------     -------
+ 3.0  22     c'    cp    cp    cp        10.0000        2       180.0000
+ 3.0  22     cp    c'    o'    o'        10.0000        2       180.0000
+ 3.0  22     cp    no    o'    o'        10.0000        2       180.0000
+ 3.0  22     cp    cp    cp    no        10.0000        2       180.0000
+ 1.0   1     c     c'    n     o'        10.0000        2       180.0000
+ 1.0   1     c'    n     c     hn         0.0500        2       180.0000
+ 1.0   1     c     c'    n2    o'        10.0000        2       180.0000
+ 1.0   1     h     c'    n2    o'        10.0000        2       180.0000
+ 1.0   1     hn    n2    c'    hn         0.0500        2       180.0000
+ 1.0   1     c     c'    o'    o'        11.6000        2       180.0000
+ 1.0   1     h     c'    o'    o'        11.6000        2       180.0000
+ 1.0   1     c'    n     c     c          0.0500        2       180.0000
+ 1.0   1     h     c'    o'    n          0.0500        2       180.0000
+ 1.0   1     cp    cp    cp    h          0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    c          0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    cp         0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    o'         0.0000        2       180.0000
+ 1.0   1     cp    cp    h     np         0.3700        2       180.0000
+ 1.0   1     h     cp    np    np         0.3700        2       180.0000
+ 1.0   1     cp    cp    cp    np         0.3700        2       180.0000
+ 1.0   1     n2    cp    np    np         0.3700        2       180.0000
+ 1.0   1     cp    n2    hn    hn         0.0000        2       180.0000
+ 1.0   1     n     c'    n2    n2        10.0000        2       180.0000
+ 1.0   1     hn    np    cp    cp         0.3700        2       180.0000
+ 1.0   1     c     cp    cp    np         0.3700        2       180.0000
+ 1.0   1     n2    cp    cp    np         0.3700        2       180.0000
+ 1.0   1     c=    c'    n2    o'        10.0000        2       180.0000
+ 1.0   1     c     c=    c'    c=        11.1000        2       180.0000
+ 1.0   1     h     c=    np    c=        11.1000        2       180.0000
+ 1.0   1     h     c=    c     c=        11.1000        2       180.0000
+ 1.0   1     c     np    cp    cp         0.3700        2       180.0000
+ 1.0   1     cp    cp    np    np         0.3700        2       180.0000
+ 1.3   6     sp    cs    cp    h          2.9998        2       180.0000
+ 1.3   6     cp    cp    cs    h          0.3700        2       180.0000
+ 1.3   7     h     c'    s'    h          7.5300        2       180.0000
+ 1.3   7     c     c'    c     s'         7.5300        2       180.0000
+
+#out_of_plane-out_of_plane	cvff 
+
+> E = Koo * Chi * Chi'
+
+!Ver  Ref     I     J     K     L           Koo 
+!---- ---    ----  ----  ----  ----      -------
+ 1.0   1     c     c'    n     o'         0.0100
+ 1.0   1     c'    n     c     hn         0.0100
+ 1.0   1     c     c'    n2    o'         0.0100
+ 1.0   1     h     c'    n2    o'         0.0100
+ 1.0   1     hn    n2    c'    hn         0.0100
+ 1.0   1     c     c'    o'    o'         0.0000
+ 1.0   1     h     c'    o'    o'         0.0000
+ 1.0   1     c'    n     c     c          0.0000
+ 1.0   1     h     c'    o'    n          0.0000
+ 1.0   1     cp    cp    cp    h          0.0000
+ 1.0   1     cp    cp    cp    c          0.0000
+ 1.0   1     cp    cp    cp    cp         0.0000
+ 1.0   1     cp    cp    cp    o'         0.0000
+ 1.0   1     cp    cp    h     np         0.0000
+ 1.0   1     h     cp    np    np         0.0000
+ 1.0   1     cp    cp    cp    np         0.0000
+ 1.0   1     n2    cp    np    np         0.0000
+ 1.0   1     cp    n2    hn    hn         0.0000
+ 1.0   1     n     c'    n2    n2         0.0100
+ 1.0   1     hn    np    cp    cp         0.0000
+ 1.0   1     c     cp    cp    np         0.0000
+ 1.0   1     n2    cp    cp    np         0.0000
+ 1.0   1     c=    c'    n2    o'         0.0100
+ 1.0   1     c     c=    c'    c=         0.0000
+ 1.0   1     h     c=    np    c=         0.0000
+ 1.0   1     h     c=    c     c=         0.0000
+ 1.0   1     c     np    cp    cp         0.0000
+ 1.0   1     cp    cp    np    np         0.0000
+ 1.3   6     sp    cs    cp    h          0.0000
+ 1.3   6     cp    cp    cs    h          0.0000
+
+#angle-angle	cvff 
+
+> E = K * (Theta - Theta0) * (Theta' - Theta0')
+
+!                   J'    I'    K'
+!Ver  Ref     I     J     K                 K
+!---- ---    ----  ----  ----  ----      -------
+ 1.0   1     c     c     c     c         -7.9000
+ 1.0   1     h     c     h     h          0.0000
+ 1.0   1     h     c     h     c          0.0000
+ 1.0   1     h     c     c     h         -7.9000
+ 1.0   1     h     c     c     c         -7.9000
+ 1.0   1     c     c     h     c          0.0000
+ 1.0   1     h     c     h     c'         0.0000
+ 1.0   1     h     c     c'    h         -7.5000
+ 1.0   1     c'    n     hn    c          0.0000
+ 1.0   1     c'    n     c     hn        -7.5000
+ 1.0   1     c     n     c'    hn         0.0000
+ 1.0   1     c     c     n     h         -7.9000
+ 1.0   1     c     c     h     n         -7.9000
+ 1.0   1     h     c     c     n         -7.9000
+ 1.0   1     c     c     c'    h         -7.9000
+ 1.0   1     c     c     h     c'         0.0000
+ 1.0   1     c'    c     c     h         -7.9000
+ 1.0   1     n     c     h     c'        -7.9000
+ 1.0   1     n     c     c'    h         -7.9000
+ 1.0   1     c'    c     n     h         -7.9000
+ 1.0   1     n     c     c     c'        -7.9000
+ 1.0   1     n     c     c'    c         -7.9000
+ 1.0   1     c     c     n     c'        -7.9000
+ 1.0   1     c     c'    o'    n          0.0000
+ 1.0   1     c     c'    n     o'        -7.5000
+ 1.0   1     n     c'    c     o'         0.0000
+ 1.0   1     h     c     n     h         -7.5000
+ 1.0   1     h     c     h     n          0.0000
+ 1.0   1     h     c     o     h          0.0000
+ 1.0   1     h     c     h     o          0.0000
+ 1.0   1     h     c     c     o          0.0000
+ 1.0   1     h     c     o     c          0.0000
+ 1.0   1     c     c     h     o          0.0000
+ 1.0   1     c     c     c     o          0.0000
+ 1.0   1     c     c     o     c          0.0000
+ 1.0   1     hn    n     c'    hn         0.0000
+ 1.0   1     hn    n     hn    c'         0.0000
+ 1.0   1     c     c'    o'    o          0.0000
+ 1.0   1     c     c'    o     o'         0.0000
+ 1.0   1     o     c'    c     o'         0.0000
+ 1.0   1     o'    c'    h     o          0.0000
+ 1.0   1     h     c'    o'    o          0.0000
+ 1.0   1     h     c'    o     o'         0.0000
+ 1.0   1     h     c'    o-    o-         0.0000
+ 1.0   1     o-    c'    h     o-         0.0000
+ 1.0   1     c     c'    o-    o-         0.0000
+ 1.0   1     o-    c'    c     o-         0.0000
+ 1.0   1     c'    n     c     c         10.0000
+ 1.0   1     c     n     c'    c         10.0000
+ 1.0   1     h     c'    o'    n          0.0000
+ 1.0   1     o'    c'    n     h          0.0000
+ 1.0   1     o'    c'    h     n          0.0000
+ 1.0   1     cp    cp    h     cp        14.0000
+ 1.0   1     cp    cp    cp    h         10.0000
+ 1.0   1     cp    c     h     h          0.0000
+ 1.0   1     h     c     cp    h         -7.9000
+ 1.0   1     cp    cp    c     cp         0.0000
+ 1.0   1     c     cp    cp    cp         0.0000
+ 1.0   1     cp    c     c     h         -7.9000
+ 1.0   1     h     c     cp    c         -7.9000
+ 1.0   1     cp    c     h     c          0.0000
+ 1.0   1     cp    cp    cp    o          0.0000
+ 1.0   1     cp    cp    o     cp         0.0000
+ 1.0   1     h     c     s     h        -10.0000
+ 1.0   1     h     c     sh    h        -10.0000
+ 1.0   1     s     c     h     h          0.0000
+ 1.0   1     sh    c     h     h          0.0000
+ 1.0   1     h     c     s     c          0.0000
+ 1.0   1     h     c     sh    c          0.0000
+ 1.0   1     c     c     h     s          0.0000
+ 1.0   1     c     c     h     sh         0.0000
+ 1.0   1     h     c     c     s          0.0000
+ 1.0   1     h     c     c     sh         0.0000
+ 1.0   1     c     c     h     n3         0.0000
+ 1.0   1     hn    n3    hn    hn         0.0000
+ 1.0   1     c     c     n3    h          0.0000
+ 1.0   1     h     c     c     n3         0.0000
+ 1.0   1     h     c     h     n3         0.0000
+ 1.0   1     h     c     n3    h          0.0000
+ 1.0   1     c     n3    c     hn         0.0000
+ 1.0   1     c     n3    hn    c          0.0000
+ 1.0   1     c     n     hn    hn         0.0000
+ 1.0   1     hn    n     c     hn         0.0000
+ 1.0   1     c     n3    hn    hn         0.0000
+ 1.0   1     hn    n3    c     hn         0.0000
+ 1.0   1     c     n3    c     c          0.0000
+ 1.0   1     h     cp    cp    np         0.0000
+ 1.0   1     h     cp    np    cp         0.0000
+ 1.0   1     cp    cp    h     np         0.0000
+ 1.0   1     np    cp    h     np         0.0000
+ 1.0   1     np    cp    np    h          0.0000
+ 1.0   1     cp    np    hn    cp         0.0000
+ 1.0   1     cp    np    cp    hn         0.0000
+ 1.0   1     cp    cp    h     c5         0.0000
+ 1.0   1     h     cp    cp    c5         0.0000
+ 1.0   1     h     cp    c5    cp         0.0000
+ 1.0   1     c5    c5    c5    cp         0.0000
+ 1.0   1     c5    c5    cp    c5         0.0000
+ 1.0   1     np    c5    cp    c5         0.0000
+ 1.0   1     cp    c5    np    c5         0.0000
+ 1.0   1     cp    c5    c5    np         0.0000
+ 1.0   1     hn    np    c5    c5         0.0000
+ 1.0   1     c5    np    hn    c5         0.0000
+ 1.0   1     h     c5    np    c5         0.0000
+ 1.0   1     np    c5    h     c5         0.0000
+ 1.0   1     h     c5    c5    np         0.0000
+ 1.0   1     h     c5    c5    c5         0.0000
+ 1.0   1     c5    c5    h     c5         0.0000
+ 1.0   1     h     c     c     c5         0.0000
+ 1.0   1     h     c     c5    c          0.0000
+ 1.0   1     c     c     h     c5         0.0000
+ 1.0   1     h     c     c5    h          0.0000
+ 1.0   1     h     c     h     c5         0.0000
+ 1.0   1     c5    c5    c     c5         0.0000
+ 1.0   1     c     c5    c5    c5         0.0000
+ 1.0   1     np    c5    c     c5         0.0000
+ 1.0   1     c     c5    np    c5         0.0000
+ 1.0   1     c     c5    c5    np         0.0000
+ 1.0   1     h     c5    np    np         0.0000
+ 1.0   1     np    c5    h     np         0.0000
+ 1.0   1     n     c'    n     n          0.0000
+ 1.0   1     np    cp    np    n          0.0000
+ 1.0   1     np    cp    n     np        -8.0000
+ 1.0   1     cp    n     hn    hn         0.0000
+ 1.0   1     hn    n     cp    hn        -8.0000
+ 1.0   1     c     c     n3    c'        -7.9000
+ 1.0   1     c     c     c'    n3        -7.9000
+ 1.0   1     c'    c     c     n3        -7.9000
+ 1.0   1     h     c     n3    c'        -7.9000
+ 1.0   1     h     c     c'    n3        -7.9000
+ 1.0   1     c'    c     h     n3        -7.9000
+ 1.0   1     n     cp    np    cp         0.0000
+ 1.0   1     n     cp    cp    np         0.0000
+ 1.0   1     cp    cp    n     np         0.0000
+ 1.0   1     h     c     cp    cp         0.0000
+ 1.0   1     cp    c     h     cp         0.0000
+ 1.0   1     o'    c'    n     c=         0.0000
+ 1.0   1     o'    c'    c=    n          0.0000
+ 1.0   1     n     c'    o'    c=         0.0000
+ 1.0   1     c     c=    c'    c=         0.0000
+ 1.0   1     c'    c=    c     c=         0.0000
+ 1.0   1     c     c=    c=    c'         0.0000
+ 1.0   1     h     c     c=    c=         0.0000
+ 1.0   1     h     c     c=    h          0.0000
+ 1.0   1     c=    c     h     c=         0.0000
+ 1.0   1     h     c     h     c=         0.0000
+ 1.0   1     h     c=    c=    np         0.0000
+ 1.0   1     np    c=    h     c=         0.0000
+ 1.0   1     h     c=    np    c=         0.0000
+ 1.0   1     h     c=    c     c=         0.0000
+ 1.0   1     h     c=    c=    c          0.0000
+ 1.0   1     c     c=    h     c=         0.0000
+ 1.0   1     c     np    c=    c=         0.0000
+ 1.0   1     c=    np    c     c=         0.0000
+ 1.0   1     h     c     n     c=         0.0000
+ 1.0   1     c=    c     h     n          0.0000
+ 1.0   1     c'    c     n     c=         0.0000
+ 1.0   1     h     c     c=    n          0.0000
+ 1.0   1     c'    c     c=    n          0.0000
+ 1.0   1     c=    c     c'    n          0.0000
+ 1.0   1     c'    c     h     c=         0.0000
+ 1.0   1     h     c     c=    c'         0.0000
+ 1.0   1     h     c     c'    c=         0.0000
+ 1.0   1     c     c     np    o          0.0000
+ 1.0   1     h     c     np    c          0.0000
+ 1.0   1     o     c     c     np         0.0000
+ 1.0   1     h     c     c     np         0.0000
+ 1.0   1     h     c     np    o          0.0000
+ 1.0   1     c     c     o     np         0.0000
+ 1.0   1     h     c     o     np         0.0000
+ 1.0   1     c     c     h     np         0.0000
+ 1.0   1     o     c     h     np         0.0000
+ 1.0   1     c5    np    c     c5         0.0000
+ 1.0   1     c     np    c5    c5         0.0000
+ 1.0   1     np    c5    c5    c5         0.0000
+ 1.0   1     np    c5    np    c5         0.0000
+ 1.0   1     n     cp    np    c5         0.0000
+ 1.0   1     np    cp    n     c5         0.0000
+ 1.0   1     n     cp    c5    np         0.0000
+ 1.0   1     np    c5    c5    np         0.0000
+ 1.0   1     o-    p     o     o-         0.0000
+ 1.0   1     o     p     o-    o-         0.0000
+ 1.0   1     o-    p     o-    o-         0.0000
+ 1.0   1     h     p     o-    o-        30.0000
+ 1.0   1     o-    p     h     o-        30.0000
+ 1.0   1     o'    p     o     o          0.0000
+ 1.0   1     o'    p     o     o'         0.0000
+ 1.0   1     o     p     o'    o          0.0000
+ 1.0   1     o'    p     o'    o          0.0000
+
+
+
+#morse_bond     cvff_auto                                  
+
+> E = D * (1 - exp(-ALPHA*(R - R0)))^2                      
+
+!Ver  Ref     I     J          R0         D           ALPHA 
+!---- ---    ----  ----     -------    --------      -------
+ 2.0  18     c3m_   c3m_      1.5100     88.0000      1.9150
+ 2.0  18     c3m_   c4m_      1.5260     88.0000      1.9150
+ 2.0  18     c3m_   c_        1.5260     88.0000      1.9150
+ 2.0  18     c3m_   c'_       1.5200     76.0000      1.9300
+ 2.0  18     c3m_   cp_       1.5100     76.0000      1.9300
+ 2.0  18     c3m_   c=_       1.5000     80.7000      2.0000
+ 2.0  18     c3m_   c=_1      1.5000     80.7000      2.0000
+ 2.0  18     c3m_   c=_2      1.5000     80.7000      2.0000
+ 2.0  18     c3m_   c=_3      1.5000     80.7000      2.0000
+ 2.0  18     c3m_   ct_       1.4000     85.0000      2.0000
+ 2.0  18     c3m_   na_       1.4700     68.0000      2.2900
+ 2.0  18     c3m_   n3m_      1.4850     68.0000      2.2900
+ 2.0  18     c3m_   n4m_      1.4700     68.0000      2.2900
+ 2.0  18     c3m_   n_        1.4600     72.0000      2.2900
+ 2.0  18     c3m_   np_       1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_       1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_1      1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_2      1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n=_3      1.4750     84.2000      2.0000
+ 2.0  18     c3m_   n+_       1.4620     67.7209      2.0000
+ 2.0  18     c3m_   o_        1.4250     68.3000      2.0000
+ 2.0  18     c3m_   o'_       1.3800     79.7371      2.0000
+ 2.0  18     c3m_   o3e_      1.4340     68.3000      2.0000
+ 2.0  18     c3m_   o4e_      1.4250     68.3000      2.0000
+ 2.0  18     c3m_   op_       1.3800     86.6371      2.0000
+ 2.0  18     c3m_   s_        1.8000     57.0000      2.0000
+ 2.0  18     c3m_   sp_       1.7700     60.6331      2.0000
+ 2.0  18     c3m_   s'_       1.7700     64.3331      2.0000
+ 2.0  18     c3m_   s3e_      1.8000     57.0000      2.0000
+ 2.0  18     c3m_   s4e_      1.8000     57.0000      2.0000
+ 2.0  18     c3m_   h_        1.1050    108.6000      1.7710
+ 2.0  18     c3m_   p_        1.7500     62.2836      2.0000
+ 2.0  18     c3m_   f_        1.3630    124.0000      2.0000
+ 2.0  18     c3m_   cl_       1.7610     78.5000      2.0000
+ 2.0  18     c3m_   br_       1.9200     55.9000      2.0000
+ 2.0  18     c3m_   si_       1.8090     59.5000      2.0000
+ 2.0  18     c3m_   i_        2.1200     50.0000      2.0000
+ 2.0  18     c4m_   c4m_      1.5520     88.0000      1.9150
+ 2.0  18     c4m_   c_        1.5260     88.0000      1.9150
+ 2.0  18     c4m_   c'_       1.5200     76.0000      1.9300
+ 2.0  18     c4m_   cp_       1.5100     76.0000      1.9300
+ 2.0  18     c4m_   c=_       1.5000     80.7000      2.0000
+ 2.0  18     c4m_   c=_1      1.5000     80.7000      2.0000
+ 2.0  18     c4m_   c=_2      1.5000     80.7000      2.0000
+ 2.0  18     c4m_   c=_3      1.5000     80.7000      2.0000
+ 2.0  18     c4m_   ct_       1.4000     85.0000      2.0000
+ 2.0  18     c4m_   na_       1.4700     68.0000      2.2900
+ 2.0  18     c4m_   n3m_      1.4700     68.0000      2.2900
+ 2.0  18     c4m_   n4m_      1.4670     68.0000      2.2900
+ 2.0  18     c4m_   n_        1.4600     72.0000      2.2900
+ 2.0  18     c4m_   np_       1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_       1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_1      1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_2      1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n=_3      1.4750     84.2000      2.0000
+ 2.0  18     c4m_   n+_       1.4620     67.7209      2.0000
+ 2.0  18     c4m_   o_        1.4250     68.3000      2.0000
+ 2.0  18     c4m_   o'_       1.3800     79.7371      2.0000
+ 2.0  18     c4m_   o3e_      1.4250     68.3000      2.0000
+ 2.0  18     c4m_   o4e_      1.4462     68.3000      2.0000
+ 2.0  18     c4m_   op_       1.3800     86.6371      2.0000
+ 2.0  18     c4m_   s_        1.8000     57.0000      2.0000
+ 2.0  18     c4m_   sp_       1.7700     60.6331      2.0000
+ 2.0  18     c4m_   s'_       1.7700     64.3331      2.0000
+ 2.0  18     c4m_   s3e_      1.8000     57.0000      2.0000
+ 2.0  18     c4m_   s4e_      1.8470     57.0000      2.0000
+ 2.0  18     c4m_   h_        1.1050    108.6000      1.7710
+ 2.0  18     c4m_   p_        1.7500     62.2836      2.0000
+ 2.0  18     c4m_   f_        1.3630    124.0000      2.0000
+ 2.0  18     c4m_   cl_       1.7610     78.5000      2.0000
+ 2.0  18     c4m_   br_       1.9200     55.9000      2.0000
+ 2.0  18     c4m_   si_       1.8090     59.5000      2.0000
+ 2.0  18     c4m_   i_        2.1200     50.0000      2.0000
+ 2.0  18     c_     n3m_      1.4700     68.0000      2.2900
+ 2.0  18     c_     n4m_      1.4700     68.0000      2.2900
+ 2.0  18     c'_    n3m_      1.4460     68.0000      2.0000
+ 2.0  18     c'_    n4m_      1.4000     83.0000      2.0000
+ 2.0  18     c'_    s3e_      1.7700     58.0627      1.7361
+ 2.0  18     c'_    s4e_      1.7700     58.0627      1.7361
+ 2.0  18     cp_    n3m_      1.4200     70.0000      2.0000
+ 2.0  18     cp_    n4m_      1.4200     70.0000      2.0000
+ 2.0  18     cp_    s3e       1.7300     57.0000      2.0000
+ 2.0  18     cp_    s4e       1.7300     57.0000      2.0000
+ 2.0  18     c=_    n3m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_    n4m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_1   n3m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_1   n4m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_2   n3m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_2   n4m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_3   n3m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_3   n4m_      1.4370     68.4292      2.0000
+ 2.0  18     c=_    s3e_      1.7750     63.7360      2.0000
+ 2.0  18     c=_    s4e_      1.7750     63.7360      2.0000
+ 2.0  18     c=_1   s3e_      1.7750     63.7360      2.0000
+ 2.0  18     c=_1   s4e_      1.7750     63.7360      2.0000
+ 2.0  18     c=_2   s3e_      1.7750     63.7360      2.0000
+ 2.0  18     c=_2   s4e_      1.7750     63.7360      2.0000
+ 2.0  18     c=_3   s3e_      1.7750     63.7360      2.0000
+ 2.0  18     c=_3   s4e_      1.7750     63.7360      2.0000
+ 2.0  18     ct_    n3m_      1.3820     71.7024      2.0000
+ 2.0  18     ct_    n4m_      1.3820     71.7024      2.0000
+ 2.0  18     ct_    s3e_      1.7200     67.8582      2.0000
+ 2.0  18     ct_    s4e_      1.7200     67.8582      2.0000
+ 2.0  18     na_    n3m_      1.3940     55.2000      2.0000
+ 2.0  18     na_    n4m_      1.3940     55.2000      2.0000
+ 2.0  18     na_    s3e_      1.7320     51.7351      2.0000
+ 2.0  18     na_    s4e_      1.7320     51.7351      2.0000
+ 2.0  18     n3m_   n3m_      1.3940     55.2000      2.0000
+ 2.0  18     n3m_   n4m_      1.3940     55.2000      2.0000
+ 2.0  18     n3m_   n_        1.3670     55.4242      2.0000
+ 2.0  18     n3m_   np_       1.3670     68.6242      2.0000
+ 2.0  18     n3m_   n=_       1.3670     68.6242      2.0000
+ 2.0  18     n3m_   n=_1      1.3670     68.6242      2.0000
+ 2.0  18     n3m_   n=_2      1.3670     68.6242      2.0000
+ 2.0  18     n3m_   n=_3      1.3670     68.6242      2.0000
+ 2.0  18     n3m_   n+_       1.3940     52.7898      2.0000
+ 2.0  18     n3m_   o_        1.3250     75.3375      2.0000
+ 2.0  18     n3m_   op_       1.3120     68.5440      2.0000
+ 2.0  18     n3m_   o'_       1.3120     61.6440      2.0000
+ 2.0  18     n3m_   s_        1.7320     51.7351      2.0000
+ 2.0  18     n3m_   sp_       1.7020     47.7438      2.0000
+ 2.0  18     n3m_   s'_       1.7020     51.4438      2.0000
+ 2.0  18     n3m_   s3e_      1.7320     51.7351      2.0000
+ 2.0  18     n3m_   s4e_      1.7320     51.7351      2.0000
+ 2.0  18     n3m_   p_        1.6820     52.6350      2.0000
+ 2.0  18     n3m_   h_        1.0260     88.0000      2.2800
+ 2.0  18     n3m_   f_        1.3520     50.2463      2.0000
+ 2.0  18     n3m_   cl_       1.6890     56.6065      2.0000
+ 2.0  18     n3m_   br_       1.8370     50.9585      2.0000
+ 2.0  18     n3m_   i_        2.0230     46.0026      2.0000
+ 2.0  18     n3m_   si_       1.7920     51.1059      2.0000
+ 2.0  18     n4m_   n4m_      1.3940     55.2000      2.0000
+ 2.0  18     n4m_   n_        1.3670     55.4242      2.0000
+ 2.0  18     n4m_   np_       1.3670     68.6242      2.0000
+ 2.0  18     n4m_   n=_       1.3670     68.6242      2.0000
+ 2.0  18     n4m_   n=_1      1.3670     68.6242      2.0000
+ 2.0  18     n4m_   n=_2      1.3670     68.6242      2.0000
+ 2.0  18     n4m_   n=_3      1.3670     68.6242      2.0000
+ 2.0  18     n4m_   n+_       1.3940     52.7898      2.0000
+ 2.0  18     n4m_   o_        1.3250     75.3375      2.0000
+ 2.0  18     n4m_   op_       1.3120     68.5440      2.0000
+ 2.0  18     n4m_   o'_       1.3120     61.6440      2.0000
+ 2.0  18     n4m_   s_        1.7320     51.7351      2.0000
+ 2.0  18     n4m_   sp_       1.7020     47.7438      2.0000
+ 2.0  18     n4m_   s'_       1.7020     51.4438      2.0000
+ 2.0  18     n4m_   s3e_      1.7320     51.7351      2.0000
+ 2.0  18     n4m_   s4e_      1.7320     51.7351      2.0000
+ 2.0  18     n4m_   p_        1.6820     52.6350      2.0000
+ 2.0  18     n4m_   h_        1.0260     88.0000      2.2800
+ 2.0  18     n4m_   f_        1.3520     50.2463      2.0000
+ 2.0  18     n4m_   cl_       1.6890     56.6065      2.0000
+ 2.0  18     n4m_   br_       1.8370     50.9585      2.0000
+ 2.0  18     n4m_   i_        2.0230     46.0026      2.0000
+ 2.0  18     n4m_   si_       1.7920     51.1059      2.0000
+ 2.0  18     n_     s3e_      1.7050     52.6552      2.0000
+ 2.0  18     n_     s4e_      1.7050     52.6552      2.0000
+ 2.0  18     np_    s3e_      1.7050     65.8552      2.0000
+ 2.0  18     np_    s4e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_    s3e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_    s4e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_1   s3e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_1   s4e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_2   s3e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_2   s4e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_3   s3e_      1.7050     65.8552      2.0000
+ 2.0  18     n=_3   s4e_      1.7050     65.8552      2.0000
+ 2.0  18     o_     s3e_      1.6930     72.0212      2.0000
+ 3.4  33     o_     beoh_     1.4000      5.7634      1.0000
+ 2.0  18     o_     s4e_      1.6930     72.0212      2.0000
+ 2.0  18     op_    s3e_      1.6800     66.6937      2.0000
+ 2.0  18     op_    s4e_      1.6800     66.6937      2.0000
+ 2.0  18     o'_    s3e_      1.6500     59.8936      2.0000
+ 2.0  18     o'_    s4e_      1.6500     59.8936      2.0000
+ 2.0  18     s_     s3e_      2.1000     40.0000      2.0000
+ 2.0  18     s_     s4e_      2.1000     40.0000      2.0000
+ 2.0  18     sp_    s3e_      2.0400     43.7815      2.0000
+ 2.0  18     sp_    s4e_      2.0400     43.7815      2.0000
+ 2.0  18     s'_    s3e_      2.0400     47.4815      2.0000
+ 2.0  18     s'_    s4e_      2.0400     47.4815      2.0000
+ 2.0  18     s3e_   s3e_      2.0000     45.0000      2.0000
+ 2.0  18     s3e_   s4e_      2.0000     45.0000      2.0000
+ 2.0  18     s3e_   p_        2.0200     46.7198      2.0000
+ 2.0  18     s3e_   h_        1.3300     87.5000      1.7700
+ 2.0  18     s3e_   f_        1.6900     51.2046      2.0000
+ 2.0  18     s3e_   cl_       2.0270     53.0203      2.0000
+ 2.0  18     s3e_   br_       2.1750     46.9709      2.0000
+ 2.0  18     s3e_   i_        2.3610     41.9406      2.0000
+ 2.0  18     s3e_   si_       2.1300     44.3232      2.0000
+ 2.0  18     s4e_   s4e_      2.0000     45.0000      2.0000
+ 2.0  18     s4e_   p_        2.0200     46.7198      2.0000
+ 2.0  18     s4e_   h_        1.3300     87.5000      1.7700
+ 2.0  18     s4e_   f_        1.6900     51.2046      2.0000
+ 2.0  18     s4e_   cl_       2.0270     53.0203      2.0000
+ 2.0  18     s4e_   br_       2.1750     46.9709      2.0000
+ 2.0  18     s4e_   i_        2.3610     41.9406      2.0000
+ 2.0  18     s4e_   si_       2.1300     44.3232      2.0000
+ 2.0  18     c_     c_        1.5260     88.0000      1.9150
+ 2.0  18     c_     c'_       1.5200     76.0000      1.9300
+ 2.0  18     c_     cp_       1.5100     76.0000      1.9300
+ 2.0  18     c_     c=_       1.5000     80.7000      2.0000
+ 2.0  18     c_     c=_1      1.5000     80.7000      2.0000
+ 2.0  18     c_     c=_2      1.5000     80.7000      2.0000
+ 2.0  18     c_     c=_3      1.5000     80.7000      2.0000
+ 2.0  18     c_     ct_       1.4000     85.0000      2.0000
+ 2.0  18     c_     na_       1.4700     68.0000      2.2900
+ 2.0  18     c_     n_        1.4600     72.0000      2.2900
+ 2.0  18     c_     np_       1.4750     84.2000      2.0000
+ 2.0  18     c_     n=_       1.4750     84.2000      2.0000
+ 2.0  18     c_     n=_1      1.4750     84.2000      2.0000
+ 2.0  18     c_     n=_2      1.4750     84.2000      2.0000
+ 2.0  18     c_     n=_3      1.4750     84.2000      2.0000
+ 2.0  18     c_     n+_       1.4620     67.7209      2.0000
+ 2.0  18     c_     o_        1.4250     68.3000      2.0000
+ 2.0  18     c_     op_       1.3800     86.6371      2.0000
+ 2.0  18     c_     o'_       1.3800     79.7371      2.0000
+ 2.0  18     c_     s_        1.8000     57.0000      2.0000
+ 2.0  18     c_     sp_       1.7700     60.6331      2.0000
+ 2.0  18     c_     s'_       1.7700     64.3331      2.0000
+ 2.0  18     c_     h_        1.1050    108.6000      1.7710
+ 2.0  18     c_     p_        1.7500     62.2836      2.0000
+ 2.0  18     c_     f_        1.3630    124.0000      2.0000
+ 2.0  18     c_     cl_       1.7610     78.5000      2.0000
+ 2.0  18     c_     br_       1.9200     55.9000      2.0000
+ 2.0  18     c_     si_       1.8090     59.5000      2.0000
+ 2.0  18     c_     i_        2.1200     50.0000      2.0000
+ 2.0  18     c'_    c'_       1.5000     66.6000      2.0000
+ 2.0  18     c'_    cp_       1.5000     71.0829      2.0000
+ 2.0  18     c'_    c=_       1.5000     80.7000      2.0000
+ 2.0  18     c'_    c=_1      1.5000     80.7000      2.0000
+ 2.0  18     c'_    c=_2      1.5000     80.7000      2.0000
+ 2.0  18     c'_    c=_3      1.5000     80.7000      2.0000
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+ 2.0  18     n=_2   cl_       1.6620     70.0901      2.0000
+ 2.0  18     n=_2   br_       1.8100     64.7995      2.0000
+ 2.0  18     n=_2   i_        1.9960     59.8743      2.0000
+ 2.0  18     n=_2   si_       1.7650     67.4016      2.0000
+ 2.0  18     n=_3   p_        1.6550     68.1881      2.0000
+ 2.0  18     n=_3   h_        1.0380    106.0338      2.2800
+ 2.0  18     n=_3   f_        1.3250     60.5464      2.0000
+ 2.0  18     n=_3   cl_       1.6620     70.0901      2.0000
+ 2.0  18     n=_3   br_       1.8100     64.7995      2.0000
+ 2.0  18     n=_3   i_        1.9960     59.8743      2.0000
+ 2.0  18     n=_3   si_       1.7650     67.4016      2.0000
+ 2.0  18     n+_    n+_       1.3940     48.3901      2.0000
+ 2.0  18     n+_    o_        1.3250     72.7505      2.0000
+ 2.0  18     n+_    s_        1.7320     50.0292      2.0000
+ 2.0  18     n+_    op_       1.3120     65.4265      2.0000
+ 2.0  18     n+_    o'_       1.3120     58.5265      2.0000
+ 2.0  18     n+_    sp_       1.7020     45.8238      2.0000
+ 2.0  18     n+_    s'_       1.7020     49.5238      2.0000
+ 2.0  18     n+_    p_        1.6820     52.2884      2.0000
+ 2.0  18     n+_    h_        1.0650     88.7167      2.2800
+ 2.0  18     n+_    f_        1.3520     44.5093      2.0000
+ 2.0  18     n+_    cl_       1.6890     54.4312      2.0000
+ 2.0  18     n+_    br_       1.8370     49.1485      2.0000
+ 2.0  18     n+_    i_        2.0230     44.3191      2.0000
+ 2.0  18     n+_    si_       1.7920     51.7353      2.0000
+ 2.0  18     nz_    nz_       1.09758   226.8         2.6829
+ 2.0  18     nt_    nt_       1.09758   226.8000      2.6829
+ 2.0  18     o_     o_        1.20800   118.86        2.6484
+ 2.0  18     o_     s_        1.6930     72.0212      2.0000
+ 2.0  18     o_     op_       1.2430     87.6930      2.0000
+ 2.0  18     o_     o'_       1.2430     80.7930      2.0000
+ 2.0  18     o_     sp_       1.6330     67.9896      2.0000
+ 2.0  18     o_     s'_       1.6330     71.6896      2.0000
+ 2.0  18     o_     p_        1.6100     61.3000      2.0000
+ 2.0  18     o_     si_       1.6650     98.2000      2.0000
+ 2.0  18     o_     h_        0.9600     95.0000      2.2800
+ 2.0  18     o_     f_        1.4180     56.0000      2.0000
+ 2.0  18     o_     cl_       1.6500     76.7658      2.0000
+ 2.0  18     o_     br_       1.7980     71.1997      2.0000
+ 2.0  18     o_     i_        1.9840     66.2467      2.0000
+ 2.0  18     o'_    o'_       1.1100    121.2000      2.0000
+ 2.0  18     o'_    op_       1.2300     68.1000      2.0000
+ 2.0  18     o'_    s_        1.5900     90.1047      2.0000
+ 2.0  18     o'_    sp_       1.5600     85.3184      2.0000
+ 2.0  18     o'_    s'_       1.5400    105.3797      2.0000
+ 2.0  18     o'_    p_        1.4800    131.0000      2.0000
+ 2.0  18     o'_    h_        0.9830    114.6152      2.0000
+ 2.0  18     o'_    f_        1.2700     51.0126      2.0000
+ 2.0  18     o'_    cl_       1.6070     62.9485      2.0000
+ 2.0  18     o'_    br_       1.7550     58.3239      2.0000
+ 2.0  18     o'_    i_        1.9410     53.3079      2.0000
+ 2.0  18     o'_    si_       1.6500    113.6866      2.0000
+ 2.0  18     op_    op_       1.2300     75.0000      2.0000
+ 2.0  18     op_    s_        1.6800     66.6937      2.0000
+ 2.0  18     op_    sp_       1.6500     61.9610      2.0000
+ 2.0  18     op_    s'_       1.6200     65.7436      2.0000
+ 2.0  18     op_    p_        1.6300     71.5226      2.0000
+ 2.0  18     op_    h_        0.9830    121.5152      2.0000
+ 2.0  18     op_    f_        1.2700     57.9126      2.0000
+ 2.0  18     op_    cl_       1.6070     69.8485      2.0000
+ 2.0  18     op_    br_       1.7550     65.2239      2.0000
+ 2.0  18     op_    i_        1.9410     60.2079      2.0000
+ 2.0  18     op_    si        1.5870     73.0600      2.0000
+ 2.0  18     o-_    p_        1.4800    107.0000      2.0000
+ 2.0  18     s_     s_        2.0547     45.0000      2.0000
+ 2.0  18     s_     sp_       2.0400     43.7815      2.0000
+ 2.0  18     s_     s'_       2.0400     47.4815      2.0000
+ 2.0  18     s_     p_        2.0200     46.7198      2.0000
+ 2.0  18     s_     h_        1.3300     87.5000      1.7700
+ 2.0  18     s_     f_        1.6900     51.2046      2.0000
+ 2.0  18     s_     cl_       2.0270     53.0203      2.0000
+ 2.0  18     s_     br_       2.1750     46.9709      2.0000
+ 2.0  18     s_     i_        2.3610     41.9406      2.0000
+ 2.0  18     s_     si_       2.1300     44.3232      2.0000
+ 2.0  18     s'_    s'_       1.9700     80.0000      2.0000
+ 2.0  18     s'_    p_        1.9700     63.8131      2.0000
+ 2.0  18     s'_    h_        1.3730     79.2035      2.0000
+ 2.0  18     s'_    f_        1.6600     48.8255      2.0000
+ 2.0  18     s'_    cl_       1.9970     52.7842      2.0000
+ 2.0  18     s'_    br_       2.1450     46.9004      2.0000
+ 2.0  18     s'_    i_        2.3310     41.9068      2.0000
+ 2.0  18     s'_    si_       2.0800     61.8936      2.0000
+ 2.0  18     s-_    p_        1.9800     52.7450      2.0000
+ 2.0  18     sp_    sp_       2.0100     40.0000      2.0000
+ 2.0  18     sp_    s'_       1.9900     60.0000      2.0000
+ 2.0  18     sp_    p_        1.9900     43.7949      2.0000
+ 2.0  18     sp_    h_        1.3730     75.5035      1.7700
+ 2.0  18     sp_    f_        1.6600     45.1255      2.0000
+ 2.0  18     sp_    cl_       1.9970     49.0842      2.0000
+ 2.0  18     sp_    br_       2.1450     43.2004      2.0000
+ 2.0  18     sp_    i_        2.3310     38.2068      2.0000
+ 2.0  18     sp_    si_       2.1000     41.8565      2.0000
+ 2.0  18     p_     p_        1.9700     44.0000      2.0000
+ 2.0  18     p_     h_        1.4300     56.0000      2.0000
+ 2.0  18     p_     f_        1.5400     57.5916      2.0000
+ 2.0  18     p_     cl_       2.0430     52.2057      2.0000
+ 2.0  18     p_     br_       2.1800     45.7868      2.0000
+ 2.0  18     p_     i_        2.3110     40.6770      2.0000
+ 2.0  18     p_     si_       1.9170     42.0518      2.0000
+ 2.0  18     h_     h_        0.74611   104.207       1.9561
+ 2.0  18     h_     f_        1.0230    130.1826      2.0000
+ 2.0  18     h_     cl_       1.3600     86.4756      2.0000
+ 2.0  18     h_     br_       1.5080     78.5432      2.0000
+ 2.0  18     h_     i_        1.6940     73.0108      2.0000
+ 2.0  18     h_     si_       1.4630     72.0792      2.0000
+ 2.0  18     d_     d_        0.74164   106.010       1.9382
+ 2.0  18     f_     f_        1.4170     37.5         2.6284
+ 2.0  18     f_     cl_       1.6470     51.7795      2.0000
+ 2.0  18     f_     br_       1.7950     48.3750      2.0000
+ 2.0  18     f_     i_        1.9810     43.5416      2.0000
+ 2.0  18     f_     si_       1.5870     74.3350      2.0000
+ 2.0  18     cl_    cl_       1.988      58.066       2.0183
+ 2.0  18     cl_    br_       2.1320     52.2969      2.0000
+ 2.0  18     cl_    i_        2.3180     47.3349      2.0000
+ 2.0  18     cl_    si_       2.0870     51.9937      2.0000
+ 2.0  18     br_    br_       2.290      46.336       1.9469
+ 2.0  18     br_    i_        2.4660     41.4039      2.0000
+ 2.0  18     br_    si_       2.2350     45.0580      2.0000
+ 2.0  18     i_     i_        2.662      36.46        1.8383
+ 2.0  18     i_     si_       2.4210     39.7416      2.0000
+ 2.0  18     si_    si_       2.1900     36.0000      2.0000
+
+#quadratic_bond    cvff_auto
+
+> E = K2 * (R - R0)^2
+
+!Ver  Ref     I     J          R0         K2
+!---- ---    ----  ----     -------    --------
+ 2.0  18     c3m_   c3m_      1.5100    322.7158
+ 2.0  18     c3m_   c4m_      1.5260    322.7158
+ 2.0  18     c3m_   c_        1.5260    322.7158
+ 2.0  18     c3m_   c'_       1.5200    283.0924
+ 2.0  18     c3m_   cp_       1.5100    283.0924
+ 2.0  18     c3m_   c=_       1.5000    322.8000
+ 2.0  18     c3m_   c=_1      1.5000    322.8000
+ 2.0  18     c3m_   c=_2      1.5000    322.8000
+ 2.0  18     c3m_   c=_3      1.5000    322.8000
+ 2.0  18     c3m_   ct_       1.4000    340.0000
+ 2.0  18     c3m_   na_       1.4700    356.5988
+ 2.0  18     c3m_   n3m_      1.4850    356.5988
+ 2.0  18     c3m_   n4m_      1.4700    356.5988
+ 2.0  18     c3m_   n_        1.4600    377.5752
+ 2.0  18     c3m_   np_       1.4750    336.8000
+ 2.0  18     c3m_   n=_       1.4750    336.8000
+ 2.0  18     c3m_   n=_1      1.4750    336.8000
+ 2.0  18     c3m_   n=_2      1.4750    336.8000
+ 2.0  18     c3m_   n=_3      1.4750    336.8000
+ 2.0  18     c3m_   n+_       1.4620    270.8836
+ 2.0  18     c3m_   o_        1.4250    273.2000
+ 2.0  18     c3m_   o'_       1.3800    318.9484
+ 2.0  18     c3m_   o3e_      1.4340    273.2000
+ 2.0  18     c3m_   o4e_      1.4250    273.2000
+ 2.0  18     c3m_   op_       1.3800    346.5484
+ 2.0  18     c3m_   s_        1.8000    228.0000
+ 2.0  18     c3m_   sp_       1.7700    242.5324
+ 2.0  18     c3m_   s'_       1.7700    257.3324
+ 2.0  18     c3m_   s3e_      1.8000    228.0000
+ 2.0  18     c3m_   s4e_      1.8000    228.0000
+ 2.0  18     c3m_   h_        1.1050    340.6175
+ 2.0  18     c3m_   p_        1.7500    249.1344
+ 2.0  18     c3m_   f_        1.3630    496.0000
+ 2.0  18     c3m_   cl_       1.7610    314.0000
+ 2.0  18     c3m_   br_       1.9200    223.6000
+ 2.0  18     c3m_   si_       1.8090    238.0000
+ 2.0  18     c3m_   i_        2.1200    200.0000
+ 2.0  18     c4m_   c4m_      1.5520    322.7158
+ 2.0  18     c4m_   c_        1.5260    322.7158
+ 2.0  18     c4m_   c'_       1.5200    283.0924
+ 2.0  18     c4m_   cp_       1.5100    283.0924
+ 2.0  18     c4m_   c=_       1.5000    322.8000
+ 2.0  18     c4m_   c=_1      1.5000    322.8000
+ 2.0  18     c4m_   c=_2      1.5000    322.8000
+ 2.0  18     c4m_   c=_3      1.5000    322.8000
+ 2.0  18     c4m_   ct_       1.4000    340.0000
+ 2.0  18     c4m_   na_       1.4700    356.5988
+ 2.0  18     c4m_   n3m_      1.4700    356.5988
+ 2.0  18     c4m_   n4m_      1.4670    356.5988
+ 2.0  18     c4m_   n_        1.4600    377.5752
+ 2.0  18     c4m_   np_       1.4750    336.8000
+ 2.0  18     c4m_   n=_       1.4750    336.8000
+ 2.0  18     c4m_   n=_1      1.4750    336.8000
+ 2.0  18     c4m_   n=_2      1.4750    336.8000
+ 2.0  18     c4m_   n=_3      1.4750    336.8000
+ 2.0  18     c4m_   n+_       1.4620    270.8836
+ 2.0  18     c4m_   o_        1.4250    273.2000
+ 2.0  18     c4m_   o'_       1.3800    318.9484
+ 2.0  18     c4m_   o3e_      1.4250    273.2000
+ 2.0  18     c4m_   o4e_      1.4462    273.2000
+ 2.0  18     c4m_   op_       1.3800    346.5484
+ 2.0  18     c4m_   s_        1.8000    228.0000
+ 2.0  18     c4m_   sp_       1.7700    242.5324
+ 2.0  18     c4m_   s'_       1.7700    257.3324
+ 2.0  18     c4m_   s3e_      1.8000    228.0000
+ 2.0  18     c4m_   s4e_      1.8470    228.0000
+ 2.0  18     c4m_   h_        1.1050    340.6175
+ 2.0  18     c4m_   p_        1.7500    249.1344
+ 2.0  18     c4m_   f_        1.3630    496.0000
+ 2.0  18     c4m_   cl_       1.7610    314.0000
+ 2.0  18     c4m_   br_       1.9200    223.6000
+ 2.0  18     c4m_   si_       1.8090    238.0000
+ 2.0  18     c4m_   i_        2.1200    200.0000
+ 2.0  18     c_     n3m_      1.4700    356.5988
+ 2.0  18     c_     n4m_      1.4700    356.5988
+ 2.0  18     c'_    n3m_      1.4460    272.0000
+ 2.0  18     c'_    n4m_      1.4000    332.0000
+ 2.0  18     c'_    s3e_      1.7700    175.0035
+ 2.0  18     c'_    s4e_      1.7700    175.0035
+ 2.0  18     cp_    n3m_      1.4200    280.0000
+ 2.0  18     cp_    n4m_      1.4200    280.0000
+ 2.0  18     cp_    s3e       1.7300    228.0000
+ 2.0  18     cp_    s4e       1.7300    228.0000
+ 2.0  18     c=_    n3m_      1.4370    273.7168
+ 2.0  18     c=_    n4m_      1.4370    273.7168
+ 2.0  18     c=_1   n3m_      1.4370    273.7168
+ 2.0  18     c=_1   n4m_      1.4370    273.7168
+ 2.0  18     c=_2   n3m_      1.4370    273.7168
+ 2.0  18     c=_2   n4m_      1.4370    273.7168
+ 2.0  18     c=_3   n3m_      1.4370    273.7168
+ 2.0  18     c=_3   n4m_      1.4370    273.7168
+ 2.0  18     c=_    s3e_      1.7750    254.9440
+ 2.0  18     c=_    s4e_      1.7750    254.9440
+ 2.0  18     c=_1   s3e_      1.7750    254.9440
+ 2.0  18     c=_1   s4e_      1.7750    254.9440
+ 2.0  18     c=_2   s3e_      1.7750    254.9440
+ 2.0  18     c=_2   s4e_      1.7750    254.9440
+ 2.0  18     c=_3   s3e_      1.7750    254.9440
+ 2.0  18     c=_3   s4e_      1.7750    254.9440
+ 2.0  18     ct_    n3m_      1.3820    286.8096
+ 2.0  18     ct_    n4m_      1.3820    286.8096
+ 2.0  18     ct_    s3e_      1.7200    271.4328
+ 2.0  18     ct_    s4e_      1.7200    271.4328
+ 2.0  18     na_    n3m_      1.3940    220.8000
+ 2.0  18     na_    n4m_      1.3940    220.8000
+ 2.0  18     na_    s3e_      1.7320    206.9404
+ 2.0  18     na_    s4e_      1.7320    206.9404
+ 2.0  18     n3m_   n3m_      1.3940    220.8000
+ 2.0  18     n3m_   n4m_      1.3940    220.8000
+ 2.0  18     n3m_   n_        1.3670    221.6968
+ 2.0  18     n3m_   np_       1.3670    274.4968
+ 2.0  18     n3m_   n=_       1.3670    274.4968
+ 2.0  18     n3m_   n=_1      1.3670    274.4968
+ 2.0  18     n3m_   n=_2      1.3670    274.4968
+ 2.0  18     n3m_   n=_3      1.3670    274.4968
+ 2.0  18     n3m_   n+_       1.3940    211.1592
+ 2.0  18     n3m_   o_        1.3250    301.3500
+ 2.0  18     n3m_   op_       1.3120    274.1760
+ 2.0  18     n3m_   o'_       1.3120    246.5760
+ 2.0  18     n3m_   s_        1.7320    206.9404
+ 2.0  18     n3m_   sp_       1.7020    190.9752
+ 2.0  18     n3m_   s'_       1.7020    205.7752
+ 2.0  18     n3m_   s3e_      1.7320    206.9404
+ 2.0  18     n3m_   s4e_      1.7320    206.9404
+ 2.0  18     n3m_   p_        1.6820    210.5400
+ 2.0  18     n3m_   h_        1.0260    457.4592
+ 2.0  18     n3m_   f_        1.3520    200.9852
+ 2.0  18     n3m_   cl_       1.6890    226.4260
+ 2.0  18     n3m_   br_       1.8370    203.8340
+ 2.0  18     n3m_   i_        2.0230    184.0104
+ 2.0  18     n3m_   si_       1.7920    204.4236
+ 2.0  18     n4m_   n4m_      1.3940    220.8000
+ 2.0  18     n4m_   n_        1.3670    221.6968
+ 2.0  18     n4m_   np_       1.3670    274.4968
+ 2.0  18     n4m_   n=_       1.3670    274.4968
+ 2.0  18     n4m_   n=_1      1.3670    274.4968
+ 2.0  18     n4m_   n=_2      1.3670    274.4968
+ 2.0  18     n4m_   n=_3      1.3670    274.4968
+ 2.0  18     n4m_   n+_       1.3940    211.1592
+ 2.0  18     n4m_   o_        1.3250    301.3500
+ 2.0  18     n4m_   op_       1.3120    274.1760
+ 2.0  18     n4m_   o'_       1.3120    246.5760
+ 2.0  18     n4m_   s_        1.7320    206.9404
+ 2.0  18     n4m_   sp_       1.7020    190.9752
+ 2.0  18     n4m_   s'_       1.7020    205.7752
+ 2.0  18     n4m_   s3e_      1.7320    206.9404
+ 2.0  18     n4m_   s4e_      1.7320    206.9404
+ 2.0  18     n4m_   p_        1.6820    210.5400
+ 2.0  18     n4m_   h_        1.0260    457.4592
+ 2.0  18     n4m_   f_        1.3520    200.9852
+ 2.0  18     n4m_   cl_       1.6890    226.4260
+ 2.0  18     n4m_   br_       1.8370    203.8340
+ 2.0  18     n4m_   i_        2.0230    184.0104
+ 2.0  18     n4m_   si_       1.7920    204.4236
+ 2.0  18     n_     s3e_      1.7050    210.6208
+ 2.0  18     n_     s4e_      1.7050    210.6208
+ 2.0  18     np_    s3e_      1.7050    263.4208
+ 2.0  18     np_    s4e_      1.7050    263.4208
+ 2.0  18     n=_    s3e_      1.7050    263.4208
+ 2.0  18     n=_    s4e_      1.7050    263.4208
+ 2.0  18     n=_1   s3e_      1.7050    263.4208
+ 2.0  18     n=_1   s4e_      1.7050    263.4208
+ 2.0  18     n=_2   s3e_      1.7050    263.4208
+ 2.0  18     n=_2   s4e_      1.7050    263.4208
+ 2.0  18     n=_3   s3e_      1.7050    263.4208
+ 2.0  18     n=_3   s4e_      1.7050    263.4208
+ 2.0  18     o_     s3e_      1.6930    288.0848
+ 2.0  18     o_     s4e_      1.6930    288.0848
+ 2.0  18     op_    s3e_      1.6800    266.7748
+ 2.0  18     op_    s4e_      1.6800    266.7748
+ 2.0  18     o'_    s3e_      1.6500    239.5744
+ 2.0  18     o'_    s4e_      1.6500    239.5744
+ 2.0  18     s_     s3e_      2.1000    160.0000
+ 2.0  18     s_     s4e_      2.1000    160.0000
+ 2.0  18     sp_    s3e_      2.0400    175.1260
+ 2.0  18     sp_    s4e_      2.0400    175.1260
+ 2.0  18     s'_    s3e_      2.0400    189.9260
+ 2.0  18     s'_    s4e_      2.0400    189.9260
+ 2.0  18     s3e_   s3e_      2.0000    180.0000
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+ 2.0  18     n=_2   h_        1.0380    551.2061
+ 2.0  18     n=_2   f_        1.3250    242.1856
+ 2.0  18     n=_2   cl_       1.6620    280.3604
+ 2.0  18     n=_2   br_       1.8100    259.1980
+ 2.0  18     n=_2   i_        1.9960    239.4972
+ 2.0  18     n=_2   si_       1.7650    269.6064
+ 2.0  18     n=_3   p_        1.6550    272.7524
+ 2.0  18     n=_3   h_        1.0380    551.2061
+ 2.0  18     n=_3   f_        1.3250    242.1856
+ 2.0  18     n=_3   cl_       1.6620    280.3604
+ 2.0  18     n=_3   br_       1.8100    259.1980
+ 2.0  18     n=_3   i_        1.9960    239.4972
+ 2.0  18     n=_3   si_       1.7650    269.6064
+ 2.0  18     n+_    n+_       1.3940    193.5604
+ 2.0  18     n+_    o_        1.3250    291.0020
+ 2.0  18     n+_    s_        1.7320    200.1168
+ 2.0  18     n+_    op_       1.3120    261.7060
+ 2.0  18     n+_    o'_       1.3120    234.1060
+ 2.0  18     n+_    sp_       1.7020    183.2952
+ 2.0  18     n+_    s'_       1.7020    198.0952
+ 2.0  18     n+_    p_        1.6820    209.1536
+ 2.0  18     n+_    h_        1.0650    461.1848
+ 2.0  18     n+_    f_        1.3520    178.0372
+ 2.0  18     n+_    cl_       1.6890    217.7248
+ 2.0  18     n+_    br_       1.8370    196.5940
+ 2.0  18     n+_    i_        2.0230    177.2764
+ 2.0  18     n+_    si_       1.7920    206.9412
+ 2.0  18     nz_    nz_       1.0976   1632.4955
+ 2.0  18     nt_    nt_       1.0976   1632.4955
+ 2.0  18     o_     o_        1.2080    833.6868
+ 2.0  18     o_     s_        1.6930    288.0848
+ 2.0  18     o_     op_       1.2430    350.7720
+ 2.0  18     o_     o'_       1.2430    323.1720
+ 2.0  18     o_     sp_       1.6330    271.9584
+ 2.0  18     o_     s'_       1.6330    286.7584
+ 2.0  18     o_     p_        1.6100    245.2000
+ 2.0  18     o_     si_       1.6650    392.8000
+ 2.0  18     o_     h_        0.9600    493.8480
+ 2.0  18     o_     f_        1.4180    224.0000
+ 2.0  18     o_     cl_       1.6500    307.0632
+ 2.0  18     o_     br_       1.7980    284.7988
+ 2.0  18     o_     i_        1.9840    264.9868
+ 2.0  18     o'_    o'_       1.1100    484.8000
+ 2.0  18     o'_    op_       1.2300    272.4000
+ 2.0  18     o'_    s_        1.5900    360.4188
+ 2.0  18     o'_    sp_       1.5600    341.2736
+ 2.0  18     o'_    s'_       1.5400    421.5188
+ 2.0  18     o'_    p_        1.4800    524.0000
+ 2.0  18     o'_    h_        0.9830    458.4610
+ 2.0  18     o'_    f_        1.2700    204.0505
+ 2.0  18     o'_    cl_       1.6070    251.7939
+ 2.0  18     o'_    br_       1.7550    233.2954
+ 2.0  18     o'_    i_        1.9410    213.2317
+ 2.0  18     o'_    si_       1.6500    454.7464
+ 2.0  18     op_    op_       1.2300    300.0000
+ 2.0  18     op_    s_        1.6800    266.7748
+ 2.0  18     op_    sp_       1.6500    247.8440
+ 2.0  18     op_    s'_       1.6200    262.9744
+ 2.0  18     op_    p_        1.6300    286.0904
+ 2.0  18     op_    h_        0.9830    486.0610
+ 2.0  18     op_    f_        1.2700    231.6505
+ 2.0  18     op_    cl_       1.6070    279.3939
+ 2.0  18     op_    br_       1.7550    260.8954
+ 2.0  18     op_    i_        1.9410    240.8317
+ 2.0  18     op_    si        1.5870    292.2400
+ 2.0  18     o-_    p_        1.4800    428.0000
+ 2.0  18     s_     s_        2.0547    180.0000
+ 2.0  18     s_     sp_       2.0400    175.1260
+ 2.0  18     s_     s'_       2.0400    189.9260
+ 2.0  18     s_     p_        2.0200    186.8792
+ 2.0  18     s_     h_        1.3300    274.1288
+ 2.0  18     s_     f_        1.6900    204.8184
+ 2.0  18     s_     cl_       2.0270    212.0812
+ 2.0  18     s_     br_       2.1750    187.8836
+ 2.0  18     s_     i_        2.3610    167.7624
+ 2.0  18     s_     si_       2.1300    177.2928
+ 2.0  18     s'_    s'_       1.9700    320.0000
+ 2.0  18     s'_    p_        1.9700    255.2524
+ 2.0  18     s'_    h_        1.3730    316.8138
+ 2.0  18     s'_    f_        1.6600    195.3021
+ 2.0  18     s'_    cl_       1.9970    211.1368
+ 2.0  18     s'_    br_       2.1450    187.6017
+ 2.0  18     s'_    i_        2.3310    167.6272
+ 2.0  18     s'_    si_       2.0800    247.5744
+ 2.0  18     s-_    p_        1.9800    210.9800
+ 2.0  18     sp_    sp_       2.0100    160.0000
+ 2.0  18     sp_    s'_       1.9900    240.0000
+ 2.0  18     sp_    p_        1.9900    175.1796
+ 2.0  18     sp_    h_        1.3730    236.5449
+ 2.0  18     sp_    f_        1.6600    180.5021
+ 2.0  18     sp_    cl_       1.9970    196.3368
+ 2.0  18     sp_    br_       2.1450    172.8017
+ 2.0  18     sp_    i_        2.3310    152.8272
+ 2.0  18     sp_    si_       2.1000    167.4260
+ 2.0  18     p_     p_        1.9700    176.0000
+ 2.0  18     p_     h_        1.4300    224.0000
+ 2.0  18     p_     f_        1.5400    230.3664
+ 2.0  18     p_     cl_       2.0430    208.8228
+ 2.0  18     p_     br_       2.1800    183.1472
+ 2.0  18     p_     i_        2.3110    162.7080
+ 2.0  18     p_     si_       1.9170    168.2072
+ 2.0  18     h_     h_        0.7461    398.7301
+ 2.0  18     h_     f_        1.0230    520.7304
+ 2.0  18     h_     cl_       1.3600    345.9024
+ 2.0  18     h_     br_       1.5080    314.1728
+ 2.0  18     h_     i_        1.6940    292.0432
+ 2.0  18     h_     si_       1.4630    288.3168
+ 2.0  18     d_     d_        0.7416    398.2392
+ 2.0  18     f_     f_        1.4170    259.0683
+ 2.0  18     f_     cl_       1.6470    207.1180
+ 2.0  18     f_     br_       1.7950    193.5000
+ 2.0  18     f_     i_        1.9810    174.1664
+ 2.0  18     f_     si_       1.5870    297.3400
+ 2.0  18     cl_    cl_       1.9880    236.5339
+ 2.0  18     cl_    br_       2.1320    209.1876
+ 2.0  18     cl_    i_        2.3180    189.3396
+ 2.0  18     cl_    si_       2.0870    207.9748
+ 2.0  18     br_    br_       2.2900    175.6329
+ 2.0  18     br_    i_        2.4660    165.6156
+ 2.0  18     br_    si_       2.2350    180.2320
+ 2.0  18     i_     i_        2.6620    123.2110
+ 2.0  18     i_     si_       2.4210    158.9664
+ 2.0  18     si_    si_       2.1900    144.0000
+                                                            
+
+#quadratic_angle      cvff_auto
+
+> E = K2 * (Theta - Theta0)^2
+
+!Ver  Ref     I     J     K       Theta0         K2
+!---- ---    ----  ----  ----    --------     -------
+ 2.0  18     c3m_  c3m_  c3m_     60.0000     46.0000       
+ 2.0  18     c3m_  c3m_  *7      109.5000     46.0000       
+ 2.0  18     c4m_  c3m_  *7      109.5000     46.0000       
+ 2.0  18     c_    c3m_  *7      109.5000     46.0000       
+ 2.0  18     n_    c3m_  *6      109.5000     50.0000       
+ 2.0  18     n3m_  c3m_  *6      109.5000     50.0000       
+ 2.0  18     n4m_  c3m_  *6      109.5000     50.0000       
+ 2.0  18     n3m_  c3m_  c3m_     60.0000     50.0000       
+ 2.0  18     n3m_  c3m_  n3m_     60.0000     50.0000       
+ 2.0  18     n_    c3m_  c_      112.0000     50.0000       
+ 2.0  18     n_    c3m_  c3m_    112.0000     50.0000       
+ 2.0  18     n_    c3m_  c4m_    112.0000     50.0000       
+ 2.0  18     o_    c3m_  *5      109.5000     70.0000       
+ 2.0  18     o'_   c3m_  *5      109.5000     70.0000       
+ 2.0  18     o3e_  c3m_  *5      109.5000     70.0000       
+ 2.0  18     o3e_  c3m_  c3m_     60.0000     70.0000       
+ 2.0  18     o4e_  c3m_  *5      109.5000     70.0000       
+ 2.0  18     s_    c3m_  *4      109.5000     62.0000       
+ 2.0  18     s'_   c3m_  *4      109.5000     62.0000       
+ 2.0  18     s3e_  c3m_  *4      109.5000     62.0000       
+ 2.0  18     s3e_  c3m_  c3m_     60.0000     62.0000       
+ 2.0  18     s3e_  c3m_  s3e_     60.0000     62.0000       
+ 2.0  18     s4e_  c3m_  *4      109.5000     62.0000       
+ 2.0  18     h_    c3m_  *2      109.5000     44.0000       
+ 2.0  18     f_    c3m_  *3      107.8000     95.0000
+ 2.0  18     f_    c3m_  h_      107.1000     62.0000
+ 2.0  18     si_   c3m_  *1      112.3000     34.6000
+ 2.0  18     *     c3m_  *       109.5000     60.0000       
+ 2.0  18     c4m_  c4m_  c4m_     95.0000     46.0000       
+ 2.0  18     c4m_  c4m_  n4m_     88.3400     50.0000       
+ 2.0  18     c4m_  c4m_  o4e_     91.8400     70.0000       
+ 2.0  18     c4m_  c4m_  s4e_     94.5900     62.0000       
+ 2.0  18     c3m_  c4m_  *7      109.5000     46.0000       
+ 2.0  18     c4m_  c4m_  *7      109.5000     46.0000       
+ 2.0  18     c4m_  c4m_  o_      121.0000     46.0000       
+ 2.0  18     c_    c4m_  *7      109.5000     46.0000       
+ 2.0  18     n_    c4m_  *6      109.5000     50.0000       
+ 2.0  18     n3m_  c4m_  *6      109.5000     50.0000       
+ 2.0  18     n4m_  c4m_  *6      109.5000     50.0000       
+ 2.0  18     n4m_  c4m_  n4m_     88.4000     50.0000       
+ 2.0  18     n4m_  c4m_  o4m_     90.0000     70.0000       
+ 2.0  18     n4m_  c4m_  s4m_     89.0000     62.0000       
+ 2.0  18     n_    c4m_  c_      112.0000     50.0000       
+ 2.0  18     n_    c4m_  c3m_    112.0000     50.0000       
+ 2.0  18     n_    c4m_  c4m_    112.0000     50.0000       
+ 2.0  18     o_    c4m_  *5      109.5000     70.0000       
+ 3.3  33     beoh_ o_    h_      109.5000      0.0000       
+ 2.0  18     o'_   c4m_  *5      109.5000     70.0000       
+ 2.0  18     o3e_  c4m_  *5      109.5000     70.0000       
+ 2.0  18     o4e_  c4m_  *5      109.5000     70.0000       
+ 2.0  18     o4e_  c4m_  o4e_     90.0000     70.0000       
+ 2.0  18     o4e_  c4m_  s4e_     89.0000     70.0000       
+ 2.0  18     s_    c4m_  *4      109.5000     62.0000       
+ 2.0  18     s'_   c4m_  *4      109.5000     62.0000       
+ 2.0  18     s3e_  c4m_  *4      109.5000     62.0000       
+ 2.0  18     s4e_  c4m_  s4e_     91.0000     62.0000       
+ 2.0  18     s4e_  c4m_  *4      109.5000     62.0000       
+ 2.0  18     h_    c4m_  *2      109.5000     44.0000       
+ 2.0  18     f_    c4m_  *3      107.8000     95.0000
+ 2.0  18     f_    c4m_  h_      107.1000     62.0000
+ 2.0  18     si_   c4m_  *1      112.3000     34.6000
+ 2.0  18     *     c4m_  *       109.5000     60.0000       
+ 2.0  18     c3m_  c_    *7      109.5000     46.0000       
+ 2.0  18     c4m_  c_    *7      109.5000     46.0000       
+ 2.0  18     n3m_  c_    *6      109.5000     50.0000       
+ 2.0  18     n4m_  c_    *6      109.5000     50.0000       
+ 2.0  18     n3m_  c_    c_      114.0000     50.0000       
+ 2.0  18     n4m_  c_    c_      114.0000     50.0000       
+ 2.0  18     n_    c_    c3m_    114.0000     50.0000       
+ 2.0  18     n_    c_    c4m_    114.0000     50.0000       
+ 2.0  18     s3m_  c_    *4      109.5000     62.0000       
+ 2.0  18     s4m_  c_    *4      109.5000     62.0000       
+ 2.0  18     c3m_  c'_   *9      120.0000     40.0000       
+ 2.0  18     c4m_  c'_   *9      120.0000     40.0000       
+ 2.0  18     n3m_  c'_   *8      120.0000     53.5000       
+ 2.0  18     n4m_  c'_   *8      120.0000     53.5000       
+ 2.0  18     s3e_  c'_   *5      120.0000     40.0000       
+ 2.0  18     s4e_  c'_   *5      120.0000     40.0000       
+ 2.0  18     n3m_  c'_   c_      114.0000     82.0000       
+ 2.0  18     n4m_  c'_   c_      114.0000     82.0000       
+ 2.0  18     o'_   c'_   n3m_    125.0000    145.0000       
+ 2.0  18     o'_   c'_   n4m_    123.0000    145.0000       
+ 2.0  18     c3m_  cp_   *7      120.0000     80.0000       
+ 2.0  18     c4m_  cp_   *7      120.0000     80.0000       
+ 2.0  18     n3m_  cp_   *6      120.0000    102.0000       
+ 2.0  18     n4m_  cp_   *6      120.0000    102.0000       
+ 2.0  18     s3e_  cp_   *4      120.0000     89.0000       
+ 2.0  18     s4e_  cp_   *4      120.0000     89.0000       
+ 2.0  18     c3m_  c=_   *7      120.0000     36.2000       
+ 2.0  18     c4m_  c=_   *7      120.0000     36.2000       
+ 2.0  18     n3m_  c=_   *6      120.0000     90.0000       
+ 2.0  18     n4m_  c=_   *6      120.0000     90.0000       
+ 2.0  18     s3e_  c=_   *4      120.0000     40.0000       
+ 2.0  18     s4e_  c=_   *4      120.0000     40.0000       
+ 2.0  18     c3m_  na_   *9      109.0000     80.0000       
+ 2.0  18     c4m_  na_   *9      109.0000     80.0000       
+ 2.0  18     n3m_  na_   *8      109.0000     80.0000       
+ 2.0  18     n4m_  na_   *8      109.0000     80.0000       
+ 2.0  18     s3e_  na_   *5      109.0000     80.0000       
+ 2.0  18     s4e_  na_   *5      109.0000     80.0000       
+ 2.0  18     c_    n3m_  *9      114.0000     80.0000       
+ 2.0  18     c_    n3m_  c3m_    113.0000     80.0000       
+ 2.0  18     c3m_  n3m_  c3m_     60.0000     80.0000       
+ 2.0  18     n_    n3m_  *8      109.0000     80.0000       
+ 2.0  18     n3m_  n3m_  *8      109.0000     80.0000       
+ 2.0  18     n4m_  n3m_  *8      109.0000     80.0000       
+ 2.0  18     o_    n3m_  *7      109.0000     80.0000       
+ 2.0  18     o'_   n3m_  *6      114.0000     80.0000       
+ 2.0  18     s_    n3m_  *5      109.0000     80.0000       
+ 2.0  18     s3e_  n3m_  *5      109.0000     80.0000       
+ 2.0  18     s4e_  n3m_  *5      109.0000     80.0000       
+ 2.0  18     s'_   n3m_  *4      114.0000     80.0000       
+ 2.0  18     h_    n3m_  *3      110.0000     41.6000       
+ 2.0  18     h_    n3m_  c3m_    110.0000     41.6000       
+ 2.0  18     f_    n3m_  *2      109.0000     80.0000
+ 2.0  18     si_   n3m_  *1      109.0000     41.6000
+ 2.0  18     *     n3m_  *       109.0000     80.0000       
+ 2.0  18     c_    n4m_  *9      110.0000     80.0000       
+ 2.0  18     c4m_  n4m_  c4m_     91.3800     80.0000       
+ 2.0  18     n_    n4m_  *8      109.0000     80.0000       
+ 2.0  18     n3m_  n4m_  *8      109.0000     80.0000       
+ 2.0  18     n4m_  n4m_  *8      109.0000     80.0000       
+ 2.0  18     o_    n4m_  *7      109.0000     80.0000       
+ 2.0  18     o'_   n4m_  *6      114.0000     80.0000       
+ 2.0  18     s_    n4m_  *5      109.0000     80.0000       
+ 2.0  18     s3e_  n4m_  *5      109.0000     80.0000       
+ 2.0  18     s4e_  n4m_  *5      109.0000     80.0000       
+ 2.0  18     s'_   n4m_  *4      114.0000     80.0000       
+ 2.0  18     h_    n4m_  *3      110.0000     41.6000       
+ 2.0  18     h_    n4m_  c4m_    110.0000     41.6000       
+ 2.0  18     f_    n4m_  *2      109.0000     80.0000
+ 2.0  18     si_   n4m_  *1      109.0000     41.6000
+ 2.0  18     *     n4m_  *       109.0000     80.0000       
+ 2.0  18     c3m_  n_    *9      120.0000     50.0000       
+ 2.0  18     c4m_  n_    *9      120.0000     50.0000       
+ 2.0  18     s3e_  n_    *5      120.0000     50.0000       
+ 2.0  18     s4e_  n_    *5      120.0000     50.0000       
+ 2.0  18     c3m_  np_   *7      120.0000     75.0000       
+ 2.0  18     c4m_  np_   *7      120.0000     75.0000       
+ 2.0  18     s3e_  np_   *4      120.0000     75.0000       
+ 2.0  18     s4e_  np_   *4      120.0000     75.0000       
+ 2.0  18     c3m_  o_    *7      109.5000     60.0000       
+ 2.0  18     c4m_  o_    *7      109.5000     60.0000       
+ 2.0  18     c3m_  o3e_  c3m_     58.9580     60.0000       
+ 2.0  18     c4m_  o4e_  c4m_     91.7370     60.0000       
+ 2.0  18     n3m_  o_    *6      120.0000     72.0000       
+ 2.0  18     n4m_  o_    *6      120.0010     72.0000       
+ 2.0  18     s3e_  o_    *4      109.5000     60.0000       
+ 2.0  18     s4e_  o_    *4      109.5000     60.0000       
+ 2.0  18     *     op_   *       108.0000     75.0000       
+ 2.0  18     si_   op_   *1      106.0000     27.5000       
+ 2.0  18     c3m_  s_    *7       99.0000     58.0000       
+ 2.0  18     c4m_  s_    *7       99.0000     58.0000       
+ 2.0  18     n3m_  s_    *6      113.1000     42.3000       
+ 2.0  18     n4m_  s_    *6      113.1000     42.3000       
+ 2.0  18     s3e_  s_    *4      103.5000     75.0000       
+ 2.0  18     s4e_  s_    *4      103.5000     75.0000       
+ 2.0  18     c3m_  s3e_  c3m_     44.5000     58.0000       
+ 2.0  18     c3m_  s3e_  *7       99.0000     58.0000       
+ 2.0  18     c4m_  s3e_  *7       99.0000     58.0000       
+ 2.0  18     c_    s3e_  *7       99.0000     58.0000       
+ 2.0  18     n_    s3e_  *6      113.1000     42.3000       
+ 2.0  18     n3m_  s3e_  *6      113.1000     42.3000       
+ 2.0  18     n4m_  s3e_  *6      113.1000     42.3000       
+ 2.0  18     o_    s3e_  *5      113.1000     42.3000       
+ 2.0  18     o'_   s3e_  *5      113.1000     42.3000       
+ 2.0  18     s3e_  s3e_  *4      103.5000     75.0000       
+ 2.0  18     s4e_  s3e_  *4      103.5000     75.0000       
+ 2.0  18     s'_   s3e_  *4      109.5000     75.0000       
+ 2.0  18     s_    s3e_  *4      109.5000     75.0000       
+ 2.0  18     h_    s3e_  *2      112.0000     31.8000       
+ 2.0  18     f_    s3e_  *3      109.5000     75.0000
+ 2.0  18     si_   s3e_  *1      109.5000     48.0000       
+ 2.0  18     *     s3e_  *       109.5000     75.0000       
+ 2.0  18     c4m_  s4e_  c4m_     85.9200     58.0000       
+ 2.0  18     c3m_  s4e_  *7       99.0000     58.0000       
+ 2.0  18     c4m_  s4e_  *7       99.0000     58.0000       
+ 2.0  18     c_    s4e_  *7       99.0000     58.0000       
+ 2.0  18     n_    s4e_  *6      113.1000     42.3000       
+ 2.0  18     n3m_  s4e_  *6      113.1000     42.3000       
+ 2.0  18     n4m_  s4e_  *6      113.1000     42.3000       
+ 2.0  18     o_    s4e_  *5      113.1000     42.3000       
+ 2.0  18     o'_   s4e_  *5      113.1000     42.3000       
+ 2.0  18     s3e_  s4e_  *4      103.5000     75.0000       
+ 2.0  18     s4e_  s4e_  *4      103.5000     75.0000       
+ 2.0  18     s'_   s4e_  *4      109.5000     75.0000       
+ 2.0  18     s_    s4e_  *4      109.5000     75.0000       
+ 2.0  18     h_    s4e_  *2      112.0000     31.8000       
+ 2.0  18     f_    s4e_  *3      109.5000     75.0000
+ 2.0  18     si_   s4e_  *1      109.5000     48.0000       
+ 2.0  18     *     s4e_  *       109.5000     75.0000       
+ 2.0  18     c3m_  sp_   *7       92.5670    126.5060       
+ 2.0  18     c4m_  sp_   *7       92.5670    126.5060       
+ 2.0  18     c3m_  p_    *9      109.5000     45.0000       
+ 2.0  18     c4m_  p_    *9      109.5000     45.0000       
+ 2.0  18     c3m_  si_   *7      113.5000     44.4000       
+ 2.0  18     c4m_  si_   *7      113.5000     44.4000       
+ 2.0  18     c_    c_    *7      109.5000     46.0000       
+ 2.0  18     n_    c_    *6      109.5000     50.0000       
+ 2.0  18     n_    c_    c_      114.0000     50.0000       
+ 2.0  18     o_    c_    *5      109.5000     70.0000       
+ 2.0  18     s_    c_    *4      109.5000     62.0000       
+ 2.0  18     s'_   c_    *4      109.5000     62.0000       
+ 2.0  18     c_    c_    o_      110.5000     46.0000       
+ 2.0  18     c_    c_    s_      115.0000     46.0000       
+ 2.0  18     h_    c_    *2      109.5000     44.0000       
+ 2.0  18     f_    c_    *3      107.8000     95.0000       
+ 2.0  18     f_    c_    h_      107.1000     62.0000       
+ 2.0  18     si_   c_    *1      112.3000     34.6000       
+ 2.0  18     *     c_    *       109.5000     60.0000       
+ 2.0  18     c_    c'_   c_      115.0000     40.0000       
+ 2.0  18     c_    c'_   *9      120.0000     40.0000       
+ 2.0  18     n_    c'_   *8      120.0000     53.5000       
+ 2.0  18     o_    c'_   *7      110.0000    122.0000       
+ 2.0  18     o'_   c'_   *6      120.0000     68.0000       
+ 2.0  18     s_    c'_   *5      120.0000     40.0000       
+ 2.0  18     s'_   c'_   *4      123.0000     80.0000       
+ 2.0  18     h_    c'_   *2      110.0000     55.0000       
+ 2.0  18     n_    c'_   n_      120.0000    102.0000       
+ 2.0  18     n_    c'_   c_      114.0000     82.0000       
+ 2.0  18     o'_   c'_   o_      123.0000    145.0000       
+ 2.0  18     o'_   c'_   h_      120.0000     55.0000       
+ 2.0  18     o'_   c'_   n_      123.0000    145.0000       
+ 2.0  18     h_    c'_   h_      117.0200     26.3900       
+ 2.0  18     f_    c'_   *3      120.0000     99.0000       
+ 2.0  18     si_   c'_   *1      120.0000     34.6000       
+ 2.0  18     *     c'_   *       120.0000     65.0000       
+ 2.0  18     c_    cp_   *7      120.0000     80.0000       
+ 2.0  18     n_    cp_   *6      120.0000    102.0000       
+ 2.0  18     o_    cp_   *5      120.0000     60.0000       
+ 2.0  18     o'_   cp_   *5      120.0000     60.0000       
+ 2.0  18     s_    cp_   *4      120.0000     89.0000       
+ 2.0  18     s_    cp_   c_      114.0000     89.0000       
+ 2.0  18     s'_   cp_   *4      120.0000     60.0000       
+ 2.0  18     h_    cp_   *2      120.0000     37.0000       
+ 2.0  18     f_    cp_   *3      120.0000     99.0000       
+ 2.0  18     si_   cp_   *1      120.0000     34.6000       
+ 2.0  18     *     cp_   *       120.0000     65.0000       
+ 2.0  18     c_    c=_   *7      120.0000     36.2000       
+ 2.0  18     n_    c=_   *6      120.0000     90.0000       
+ 2.0  18     o_    c=_   *5      120.0000     68.0000       
+ 2.0  18     o'_   c=_   *5      120.0000     68.0000       
+ 2.0  18     s'_   c=_   *4      120.0000     40.0000       
+ 2.0  18     s_    c=_   *4      120.0000     40.0000       
+ 2.0  18     h_    c=_   *2      120.0000     37.5000       
+ 2.0  18     f_    c=_   *3      120.0000     96.0000       
+ 2.0  18     si_   c=_   *1      120.0000     34.6000       
+ 2.0  18     *     c=_   *       120.0000     60.0000       
+ 2.0  18     *     ct_   *       180.0000    200.0000       
+ 2.0  18     c_    na_   *9      109.0000     80.0000       
+ 2.0  18     n_    na_   *8      109.0000     80.0000       
+ 2.0  18     o_    na_   *7      109.0000     80.0000       
+ 2.0  18     o'_   na_   *6      114.0000     80.0000       
+ 2.0  18     s_    na_   *5      109.0000     80.0000       
+ 2.0  18     s'_   na_   *4      114.0000     80.0000       
+ 2.0  18     f_    na_   *2      109.0000     80.0000       
+ 2.0  18     h_    na_   *3      110.0000     41.6000       
+ 2.0  18     si_   na_   *1      109.0000     41.6000       
+ 2.0  18     *     na_   *       109.0000     80.0000       
+ 2.0  18     c_    n_    *9      120.0000     50.0000       
+ 2.0  18     n_    n_    *8      120.0000     50.0000       
+ 2.0  18     o_    n_    *7      120.0000     50.0000       
+ 2.0  18     o'_   n_    *6      120.0000     80.0000       
+ 2.0  18     s_    n_    *5      120.0000     50.0000       
+ 2.0  18     s'_   n_    *4      120.0000     70.0000       
+ 2.0  18     f_    n_    *2      120.0000     50.0000       
+ 2.0  18     h_    n_    *3      122.0000     35.0000       
+ 2.0  18     si_   n_    *1      120.0000     35.0000       
+ 2.0  18     *     n_    *       120.0000     50.0000       
+ 2.0  18     c_    np_   *7      120.0000     75.0000       
+ 2.0  18     n_    np_   *6      120.0000     75.0000       
+ 2.0  18     o_    np_   *5      120.0000     75.0000       
+ 2.0  18     o'_   np_   *5      120.0000     75.0000       
+ 2.0  18     s_    np_   *4      120.0000     75.0000       
+ 2.0  18     s'_   np_   *4      120.0000     75.0000       
+ 2.0  18     f_    np_   *2      120.0000     75.0000       
+ 2.0  18     h_    np_   *3      120.0000     27.5000       
+ 2.0  18     si_   np_   *1      120.0000     27.5000       
+ 2.0  18     *     np_   *       120.0000     75.0000       
+ 2.0  18     *     nt_   *       180.0        50.0          
+ 2.0  18     c_    o_    *7      109.5000     60.0000       
+ 2.0  18     n_    o_    *6      120.0000     72.0000       
+ 2.0  18     o_    o_    *5      109.5000     60.0000       
+ 2.0  18     o'_   o_    *5      109.5000     60.0000       
+ 2.0  18     s_    o_    *4      109.5000     60.0000       
+ 2.0  18     s'_   o_    *4      109.5000     60.0000       
+ 2.0  18     h_    o_    *2      109.0000     58.5000       
+ 2.0  18     h_    o*_   h_      104.5000     50.0000       
+ 2.0  18     f_    o_    *3      109.5000     60.0000       
+ 2.0  18     si_   o_    *1      124.1000     56.4000       
+ 2.0  18     si_   o_    si      149.8000     31.1000       
+ 2.0  18     *     o_    *       109.5000     60.0000       
+ 2.0  18     c_    s_    *7      102.0000     58.0000       
+ 2.0  18     n_    s_    *6      113.1000     42.3000       
+ 2.0  18     o_    s_    *5      113.1000     42.3000       
+ 2.0  18     o'_   s_    *5      113.1000     42.3000       
+ 2.0  18     s_    s_    *4      103.5000     75.0000       
+ 2.0  18     s'_   s_    *4      109.5000     75.0000       
+ 2.0  18     h_    s_    *2      112.0000     31.8000       
+ 2.0  18     f_    s_    *3      109.5000     75.0000       
+ 2.0  18     si_   s_    *1      109.5000     48.0000       
+ 2.0  18     *     s_    *       109.5000     50.0000       
+ 2.0  18     c_    sp_   *7       92.5670    126.5060       
+ 2.0  18     n_    sp_   *6       92.5670    126.5060       
+ 2.0  18     o_    sp_   *5       92.5670    126.5060       
+ 2.0  18     o'_   sp_   *5       92.5670    126.5060       
+ 2.0  18     s_    sp_   *4       92.5670    126.5060       
+ 2.0  18     s'_   sp_   *4       92.5670    126.5060       
+ 2.0  18     h_    sp_   *2       96.0000     48.0000       
+ 2.0  18     f_    sp_   *3       92.5670    126.5060       
+ 2.0  18     si_   sp_   *1       96.0000     48.0000       
+ 2.0  18     *     sp_   *        92.5670    120.0000       
+ 2.0  18     c_    p_    *9      109.5000     45.0000       
+ 2.0  18     n_    p_    *8      109.5000     45.0000       
+ 2.0  18     o_    p_    *7      109.5000     45.0000       
+ 2.0  18     o'_   p_    *6      120.0000    110.0000       
+ 2.0  18     s_    p_    *5      109.5000     45.0000       
+ 2.0  18     s'_   p_    *4      120.0000    100.0000       
+ 2.0  18     h_    p_    *2      109.5000     45.0000       
+ 2.0  18     f_    p_    *3      109.5000     45.0000       
+ 2.0  18     si_   p_    *1      109.5000     30.0000       
+ 2.0  18     *     p_    *       109.5000     45.0000       
+ 2.0  18     c_    si_   *7      113.5000     44.4000       
+ 2.0  18     n_    si_   *6      113.5000     44.4000       
+ 2.0  18     o_    si_   *5      113.1000     42.3000       
+ 2.0  18     s_    si_   *4      113.1000     42.3000       
+ 2.0  18     h_    si_   *2      112.0000     31.8000       
+ 2.0  18     f_    si_   *3      117.3000     44.1000       
+ 2.0  18     si_   si_   *1      113.4000     33.3000       
+ 2.0  18     *     si_   *       113.5000     44.4000       
+                                                            
+
+
+
+#torsion_1      cvff_auto
+
+> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
+
+!Ver  Ref     I     J      K      L           Kphi        n           Phi0
+!---- ---    ----  ----   ----   ----      -------      ------     -------
+ 2.0  18     *     c_     n3n_   *          0.0500        3         0.
+ 2.0  18     *     c'_    n3n_   *          0.7000        2       180.
+ 2.0  18     *     cp_    n3n_   *          0.5000        2       180.
+ 2.0  18     *     c=_    n3n_   *          0.5000        2       180.
+ 2.0  18     *     c=_1   n3n_   *          0.7000        2       180.
+ 2.0  18     *     c=_2   n3n_   *          0.7000        2       180.
+ 2.0  18     *     c=_3   n3n_   *          0.7000        2       180.
+ 2.0  18     *     ct_    n3n_   *          0.0000        0         0.
+ 2.0  18     *     na_    n3n_   *          0.0000        0         0.
+ 2.0  18     *     n_     n3n_   *          0.0500        2       180.
+ 2.0  18     *     n3n_   n3n_   *          0.0500        2       180.
+ 2.0  18     *     np_    n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_    n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_1   n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_2   n3n_   *          0.0500        2       180.
+ 2.0  18     *     n=_3   n3n_   *          0.0500        2       180.
+ 2.0  18     *     o_     n3n_   *          0.3000        3         0.
+ 2.0  18     *     s_     n3n_   *          0.3000        2         0.
+ 2.0  18     *     si_    n3n_   *          0.0500        3         0.
+ 2.0  18     *     c_     c_     *          0.1580        3         0.
+ 2.0  18     *     c_     c'_    *          0.0000        0         0.
+ 2.0  18     *     c_     cp_    *          0.0000        0         0.
+ 2.0  18     *     c_     c=_    *          0.2110        3         0.
+ 2.0  18     *     c_     c=_1   *          0.2110        3         0.
+ 2.0  18     *     c_     c=_2   *          0.2110        3         0.
+ 2.0  18     *     c_     c=_3   *          0.2110        3         0.
+ 2.0  18     *     c_     ct_    *          0.0000        0         0.
+ 2.0  18     *     c_     na_    *          0.0500        3         0.
+ 2.0  18     *     c_     n_     *          0.0000        0         0.
+ 2.0  18     *     c_     np_    *          0.0000        0         0.
+ 2.0  18     *     c_     n=_    *          0.0000        0         0.
+ 2.0  18     *     c_     n=_1   *          0.0000        0         0.
+ 2.0  18     *     c_     n=_2   *          0.0000        0         0.
+ 2.0  18     *     c_     n=_3   *          0.0000        0         0.
+ 2.0  18     *     c_     o_     *          0.1300        3         0.
+ 2.0  18     *     c_     s_     *          0.1367        3         0.
+ 2.0  18     *     c_     p_     *          0.0000        0         0.
+ 2.0  18     *     c_     si_    *          0.1111        3         0.
+ 2.0  18     *     c'_    c'_    *          0.4500        2       180.
+ 2.0  18     *     c'_    cp_    *          2.5000        2       180.
+ 2.0  18     *     c'_    c=_    *          0.4500        2       180.
+ 2.0  18     *     c'_    c=_1   *          0.4500        2       180.
+ 2.0  18     *     c'_    c=_2   *          0.4500        2       180.
+ 2.0  18     *     c'_    c=_3   *          0.4500        2       180.
+ 2.0  18     *     c'_    ct_    *          0.0000        0         0.
+ 2.0  18     *     c'_    n_     *          3.2000        2       180.
+ 2.0  18     *     c'_    n_     h_         1.2000        2       180.
+ 2.0  18     *     c'_    n=_    *          0.9000        2       180.
+ 2.0  18     *     c'_    n=_1   *          0.9000        2       180.
+ 2.0  18     *     c'_    n=_2   *          0.9000        2       180.
+ 2.0  18     *     c'_    n=_3   *          0.9000        2       180.
+ 2.0  18     *     c'_    np_    *          5.0000        2       180.
+ 2.0  18     *     c'_    np_    h          1.0000        2       180.
+ 2.0  18     *     c'_    o_     *          2.2500        2       180.
+ 2.0  18     *     c'_    op_    *          2.2500        2       180.
+ 2.0  18     *     c'_    s_     *          1.5000        2       180.
+ 2.0  18     *     c'_    sp_    *          1.5000        2       180.
+ 2.0  18     *     c'_    si_    *          0.0000        0         0.
+ 2.0  18     *     cp_    cp_    *          3.0000        2       180.
+ 2.0  18     *     cp_    c=_    *          0.5000        2       180.
+ 2.0  18     *     cp_    c=_1   *          0.5000        2       180.
+ 2.0  18     *     cp_    c=_2   *          0.5000        2       180.
+ 2.0  18     *     cp_    c=_3   *          0.5000        2       180.
+ 2.0  18     *     cp_    ct_    *          0.0000        0         0.
+ 2.0  18     *     cp_    na_    *          2.2500        2       180.
+ 2.0  18     *     cp_    n_     *          2.2500        2       180.
+ 2.0  18     *     cp_    np_    *          2.0000        2       180.
+ 2.0  18     *     cp_    np_    h_         1.0000        2       180.
+ 2.0  18     *     cp_    n=_    *          1.2500        2       180.
+ 2.0  18     *     cp_    n=_1   *          1.2500        2       180.
+ 2.0  18     *     cp_    n=_2   *          1.2500        2       180.
+ 2.0  18     *     cp_    n=_3   *          1.2500        2       180.
+ 2.0  18     *     cp_    o_     *          1.8000        2       180.
+ 2.0  18     *     cp_    o_     h_         0.7500        2       180.
+ 2.0  18     *     cp_    op_    *          6.0000        2       180.
+ 2.0  18     *     cp_    s_     *          1.5000        2       180.
+ 2.0  18     *     cp_    sp_    *          6.0000        2       180.
+ 2.0  18     *     cp_    si_    *          0.1667        3         0.
+ 2.0  18     *     cp_    p_     *          0.2500        3         0.
+ 2.0  18     *     c=_    c=_    *          4.0750        2       180.
+ 2.0  18     *     c=_3   c=_3   *          4.0750        2       180.
+ 2.0  18     *     c=_1   c=_3   *          4.0750        2       180.
+ 2.0  18     *     c=_2   c=_2   *          3.0000        2       180.
+ 2.0  18     *     c=_1   c=_1   *          0.6250        2       180.
+ 2.0  18     *     c=_1   c=_2   *          0.6250        2       180.
+ 2.0  18     *     c=_2   c=_3   *          0.6250        2       180.
+ 2.0  18     *     c=_    ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_    na_    *          0.0000        0         0.
+ 2.0  18     *     c=_    n_     *          1.2500        2       180.
+ 2.0  18     *     c=_    np_    *          1.5000        2       180.
+ 2.0  18     *     c=_    np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_1   ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_1   na_    *          0.0000        0         0.
+ 2.0  18     *     c=_1   n_     *          1.2500        2       180.
+ 2.0  18     *     c=_1   np_    *          1.5000        2       180.
+ 2.0  18     *     c=_1   np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_2   ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_2   na_    *          0.0000        0         0.
+ 2.0  18     *     c=_2   n_     *          1.2500        2       180.
+ 2.0  18     *     c=_2   np_    *          1.5000        2       180.
+ 2.0  18     *     c=_2   np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_3   ct_    *          0.0000        0         0.
+ 2.0  18     *     c=_3   na_    *          0.0000        0         0.
+ 2.0  18     *     c=_3   n_     *          1.2500        2       180.
+ 2.0  18     *     c=_3   np_    *          1.5000        2       180.
+ 2.0  18     *     c=_3   np_    h_         0.7500        2       180.
+ 2.0  18     *     c=_    n=_    *          8.1500        2       180.
+ 2.0  18     *     c=_3   n=_3   *          8.1500        2       180.
+ 2.0  18     *     c=_1   n=_3   *          8.1500        2       180.
+ 2.0  18     *     c=_3   n=_1   *          8.1500        2       180.
+ 2.0  18     *     c=_2   n=_2   *          2.5000        2       180.
+ 2.0  18     *     c=_1   n=_1   *          0.6250        2       180.
+ 2.0  18     *     c=_1   n=_2   *          0.6250        2       180.
+ 2.0  18     *     c=_2   n=_1   *          0.6250        2       180.
+ 2.0  18     *     c=_2   n=_3   *          0.6250        2       180.
+ 2.0  18     *     c=_3   n=_2   *          0.6250        2       180.
+ 2.0  18     *     c=_    o_     *          0.9000        2       180.
+ 2.0  18     *     c=_    op_    *          4.0000        2       180.
+ 2.0  18     *     c=_    s_     *          1.5000        2       180.
+ 2.0  18     *     c=_    sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_    si_    *          0.2110        3         0.
+ 2.0  18     *     c=_    p_     *          1.2500        2       180.
+ 2.0  18     *     c=_1   o_     *          0.9000        2       180.
+ 2.0  18     *     c=_1   op_    *          4.0000        2       180.
+ 2.0  18     *     c=_1   s_     *          1.5000        2       180.
+ 2.0  18     *     c=_1   sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_1   si_    *          0.2110        3         0.
+ 2.0  18     *     c=_1   p_     *          1.2500        2       180.
+ 2.0  18     *     c=_2   o_     *          0.9000        2       180.
+ 2.0  18     *     c=_2   op_    *          4.0000        2       180.
+ 2.0  18     *     c=_2   s_     *          1.5000        2       180.
+ 2.0  18     *     c=_2   sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_2   si_    *          0.2110        3         0.
+ 2.0  18     *     c=_2   p_     *          1.2500        2       180.
+ 2.0  18     *     c=_3   o_     *          0.9000        2       180.
+ 2.0  18     *     c=_3   op_    *          4.0000        2       180.
+ 2.0  18     *     c=_3   s_     *          1.5000        2       180.
+ 2.0  18     *     c=_3   sp_    *          6.0000        2       180.
+ 2.0  18     *     c=_3   si_    *          0.2110        3         0.
+ 2.0  18     *     c=_3   p_     *          1.2500        2       180.
+ 2.0  18     *     c+_    n_     *          3.4000        2       180.
+ 2.0  18     *     ct_    ct_    *          0.0000        0         0.
+ 2.0  18     *     ct_    na_    *          0.0000        0         0.
+ 2.0  18     *     ct_    n_     *          0.0000        0         0.
+ 2.0  18     *     ct_    np_    *          0.0000        0         0.
+ 2.0  18     *     ct_    o_     *          0.0000        0         0.
+ 2.0  18     *     ct_    s_     *          0.0000        0         0.
+ 2.0  18     *     ct_    si_    *          0.0000        0         0.
+ 2.0  18     *     na_    na_    *          0.2500        3         0.
+ 2.0  18     *     na_    n_     *          0.0000        0         0.
+ 2.0  18     *     na_    np_    *          0.0000        0         0.
+ 2.0  18     *     na_    n=_    *          0.0000        0         0.
+ 2.0  18     *     na_    n=_1   *          0.0000        0         0.
+ 2.0  18     *     na_    n=_2   *          0.0000        0         0.
+ 2.0  18     *     na_    n=_3   *          0.0000        0         0.
+ 2.0  18     *     na_    o_     *          0.0975        3         0.
+ 2.0  18     *     na_    s_     *          0.0975        3         0.
+ 2.0  18     *     na_    si_    *          0.0667        3         0.
+ 2.0  18     *     n_     n_     *          0.3750        2       180.
+ 2.0  18     *     n_     np_    *          0.7500        2       180.
+ 2.0  18     *     n_     np_    h_         0.3750        2       180.
+ 2.0  18     *     n_     n=_    *          0.7500        2       180.
+ 2.0  18     *     n_     n=_1   *          0.7500        2       180.
+ 2.0  18     *     n_     n=_2   *          0.7500        2       180.
+ 2.0  18     *     n_     n=_3   *          0.7500        2       180.
+ 2.0  18     *     n_     o_     *          0.5000        2       180.
+ 2.0  18     *     n_     s_     *          0.5000        2       180.
+ 2.0  18     *     n_     si_    *          0.0000        0         0.
+ 2.0  18     *     np_    n=_    *          1.5000        2       180.
+ 2.0  18     *     np_    n=_1   *          1.5000        2       180.
+ 2.0  18     *     np_    n=_2   *          1.5000        2       180.
+ 2.0  18     *     np_    n=_3   *          1.5000        2       180.
+ 2.0  18     *     np_    np_    *         11.0000        2       180.
+ 2.0  18     *     np_    o_     *          1.0000        2       180.
+ 2.0  18     *     np_    op_    *         11.0000        2       180.
+ 2.0  18     *     np_    s_     *          1.0000        2       180.
+ 2.0  18     *     np_    sp_    *         10.0000        2       180.
+ 2.0  18     *     np_    si_    *          0.2500        2       180.
+ 2.0  18     h_    np_    n=_    *          0.7500        2       180.
+ 2.0  18     h_    np_    n=_1   *          0.7500        2       180.
+ 2.0  18     h_    np_    n=_2   *          0.7500        2       180.
+ 2.0  18     h_    np_    n=_3   *          0.7500        2       180.
+ 2.0  18     h_    np_    np_    *          5.5000        2       180.
+ 2.0  18     h_    np_    o_     *          0.5000        2       180.
+ 2.0  18     h_    np_    op_    *         5.50000        2       180.
+ 2.0  18     h_    np_    s_     *          0.5000        2       180.
+ 2.0  18     h_    np_    sp_    *          5.5000        2       180.
+ 2.0  18     h_    np_    si_    *          0.1250        2       180.
+ 2.0  18     *     n=_    n=_    *         15.0000        2       180.
+ 2.0  18     *     n=_3   n=_3   *         15.0000        2       180.
+ 2.0  18     *     n=_1   n=_3   *         15.0000        2       180.
+ 2.0  18     *     n=_2   n=_2   *          7.5000        2       180.
+ 2.0  18     *     n=_1   n=_1   *          1.5000        2       180.
+ 2.0  18     *     n=_1   n=_2   *          1.5000        2       180.
+ 2.0  18     *     n=_2   n=_3   *          1.5000        2       180.
+ 2.0  18     *     n=_    o_     *          0.7000        2       180.
+ 2.0  18     *     n=_    s_     *          0.7000        2       180.
+ 2.0  18     *     n=_    si_    *          0.2333        2       180.
+ 2.0  18     *     n=_1   o_     *          0.7000        2       180.
+ 2.0  18     *     n=_1   s_     *          0.7000        2       180.
+ 2.0  18     *     n=_1   si_    *          0.2333        2       180.
+ 2.0  18     *     n=_2   o_     *          0.7000        2       180.
+ 2.0  18     *     n=_2   s_     *          0.7000        2       180.
+ 2.0  18     *     n=_2   si_    *          0.2333        2       180.
+ 2.0  18     *     n=_3   o_     *          0.7000        2       180.
+ 2.0  18     *     n=_3   s_     *          0.7000        2       180.
+ 2.0  18     *     n=_3   si_    *          0.2333        2       180.
+ 2.0  18     *     o_     o_     *          1.0000        3         0.
+ 2.0  18     *     o_     s_     *          1.0000        3         0.
+ 2.0  18     *     o_     si_    *          0.3333        3         0.
+ 2.0  18     *     o_     p_     *          0.3750        3         0.
+ 2.0  18     *     s_     s_     *          5.5000        2         0.
+ 2.0  18     *     s_     si_    *          0.2333        3         0.
+ 2.0  18     *     s_     p_     *          0.3750        3         0.
+ 2.0  18     *     si_    si_    *          0.1667        3         0.
+ 2.0  18     *     si_    p_     *          0.0000        3         0.
+                                                                      
+                                                                      
+                                                                      
+
+#out_of_plane	cvff_auto
+
+> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
+
+!Ver  Ref     I     J     K     L           Kchi        n           Chi0
+!---- ---    ----  ----  ----  ----      -------      ------     -------
+ 2.0  18     *     c'_   *      *        10.0000        2       180.0000
+ 2.0  18     *     cp_   *      *         0.3700        2       180.0000
+ 2.0  18     *     c=_   *      *        11.1000        2       180.0000
+ 2.0  18     *     n_    *      *         0.0500        2       180.0000
+ 2.0  18     *     np_   *      *         0.3700        2       180.0000
+
+
+#nonbond(12-6)	cvff 
+
+@type A-B
+@combination geometric
+
+> E = Aij/r^12 - Bij/r^6
+> where  Aij = sqrt( Ai * Aj )
+>        Bij = sqrt( Bi * Bj )
+
+!Ver  Ref     I           A             B 
+!---- ---    ----    -----------   -----------
+ 1.0   1     h         7108.4660      32.87076
+ 1.0   1     cg     1790340.7240     528.48190
+ 1.0   1     o'      272894.7846     498.87880
+ 1.0   1     n      2266872.4000    1230.55700
+ 1.0   1     c'     2968753.3590    1325.70810
+ 1.0   1     c      1981049.2250    1125.99800
+ 1.0   1     hn       0.00000001       0.00000
+ 1.0   1     s       365906.4000     250.80000
+ 1.3   6     s'     1395550.1000     956.80800 
+ 1.0   1     o*      629358.0000     625.50000
+ 1.0   1     h*       0.00000001       0.00000
+ 3.4  33     beoh     0.00000001       0.00000
+ 1.0   1     p      6025894.0000    2195.60000
+ 2.0  20     ca+     119025.0000     240.25000
+ 1.0   1     si     3149175.0000     710.00000
+ 1.0   1     f       201106.0000     235.20000
+ 1.0   1     cl     1059166.0000     541.00000
+ 1.0   1     br     3572030.0000    1195.00000
+ 1.0   1     Na       14000.0000     300.00000
+ 1.0   1     Cl    25552052.0000    3307.00450
+ 1.0   1     Br    34375640.0000    3517.84460
+ 1.3   9     ar     2312930.0       1484.0920
+ 1.0   1     nu       0.00000001       0.00000
+ 3.2  34     py         305.7467       0.00111
+ 3.2  34     vy        5798.1994       0.00000
+ 3.2  34     ayt        183.7928      20.42565
+ 3.2  35     ti4c     33874.9079       0.00025
+ 3.2  35     ca2c    430342.8075    1535.58846
+ 3.2  36     nh4+   3832879.5370    2377.46428
+ 3.2  36     cly-   5328228.5280     676.85728
+ 3.2  36     so4y         0.2431      44.55457
+ 3.2  35     sr2c   1097544.2980       0.00000
+ 3.2  24     sy         368.5103       0.00118
+ 3.1  23     sz         103.8039       0.00069
+ 3.2  24     oy      989199.2750     676.85728
+ 3.1  23     oz      388611.3727       0.18928
+ 3.2  24     ay        2326.0964       2.04660 
+ 3.1  23     az         278.3910    1690.14959
+ 3.1  23     pz           0.1326     874.40119
+ 3.1  23     ga          80.9632       0.00000 
+ 3.1  23     ge          82.8131      27.40220 
+ 3.1  23     tioc      6915.3989    3262.49972   
+ 3.1  23     titd      1231.5903       0.00000
+ 3.1  23     li+       1252.1495       0.03437 
+ 3.2  24     nac+    224513.0317    2377.46428 
+ 3.1  23     na+      67423.6364       0.00046 
+ 3.1  23     k+       12886.4561       0.00009 
+ 3.1  23     rb+    4300534.1423    6957.88573 
+ 3.1  23     cs+    7280468.2656    1021.07213 
+ 3.2  24     fe2c     56757.5734    2377.46428 
+ 3.2  24     mg2c     27194.3713    2377.46428 
+ 3.3  25     mn4c     15940.6170    6429.8290 
+ 3.3  25     co2c     29906.3803    1995.4833
+ 3.3  25     mn3c      2211.2096       0.0138 
+ 3.3  25     lic+      1154.3029       0.0000
+ 3.3  25     ni2c      8579.4845       0.0000
+ 3.1  23     mg2+     12275.1109    1383.78426 
+ 3.1  23     ca2+    300393.7486     432.82651 
+ 3.1  23     ba2+   2641062.0890      14.11481 
+ 3.1  23     cu2+      8568.2586       0.00071
+ 3.1  26     f-       98927.2590       0.18928 
+ 3.1  23     cl-     536839.0775       0.02976 
+ 3.1  23     br-          2.8937       0.02976 
+ 3.1  23     i-         394.6286       0.02976 
+ 3.1  23     so4         12.9538    3277.36445  
+ 3.2  24     hocl         0.0046       0.00000  
+ 3.2  27     pd2+      7748.8541       0.00000  
+ 3.4  30     lioh       205.1053      10.45753
+ 3.4  30     naoh     12250.6790      75.16294
+ 3.4  30     koh     428660.3697     435.04961
+ 3.4  30     foh     397492.5026     920.73615
+ 3.4  30     cloh  52832487.3113   13268.78826
+ 2.1  27     Al     3784321.4254   11699.84934
+ 2.1  27     Au     4603936.5046   13692.05223
+ 2.1  27     Pb    24856948.1942   23280.48320
+ 2.1  27     Ni      955901.6916    6768.92014
+ 2.1  27     Pd     2581174.9390   10078.92459
+ 2.1  27     Pt     4576819.9618   16963.30818
+ 2.1  27     Ag     3712095.6064   10865.51833
+ 2.1  27     Cu     1007210.0670    6166.70278
+ 2.1  27     Cr     1222517.4049    7523.46700
+ 2.1  27     Fe     1186612.1982    7590.28296
+ 2.1  27     Li     5192358.6600    9916.81768
+ 2.1  27     Mo     5869689.0344   21298.66304
+ 2.1  27     W      7876811.6340   27853.23915
+ 2.2  29     al    11422865.0000    2282.96606
+
+
+
+
+#bond_increments        cvff
+
+!Ver  Ref     I     J       DeltaIJ     DeltaJI
+!---- ---    ----  ----     -------     -------
+ 3.0  22     no    o-        0.1684     -0.1684             
+ 3.0  22     no    cp       -0.1792      0.1792             
+ 2.0  18     c'    cp       -0.1792      0.1792             
+ 1.0   1     c     cr        0.0000      0.0000             
+ 1.0   1     c     ci        0.0000      0.0000             
+ 1.0   1     c     n1        0.1000     -0.1000             
+ 1.0   1     c     s1       -0.1000      0.1000             
+ 1.0   1     c'    o-        0.0700     -0.5700             
+ 1.0   1     ci    h        -0.2300      0.2300             
+ 1.0   1     ci    ci        0.0000      0.0000             
+ 1.0   1     ci    ni        0.3200     -0.0700             
+ 1.0   1     cr    n         0.3800     -0.3800             
+ 1.0   1     cr    n1        0.5000      0.0000             
+ 1.0   1     cr    n2        0.0000      0.0000             
+ 1.0   1     cr    n=        0.4000     -0.4000             
+ 1.0   1     n     hn       -0.2800      0.2800             
+ 1.0   1     n     lp        0.0000      0.0000             
+ 1.0   1     n1    hn        0.0000      0.5000             
+ 1.0   1     n1    lp        0.0000      0.0000             
+ 1.0   1     n2    hn       -0.2800      0.2800             
+ 1.0   1     n2    lp        0.0000      0.0000             
+ 1.0   1     n3    hn       -0.1400      0.1400             
+ 1.0   1     n3    lp        0.0000      0.0000             
+ 1.0   1     n4    hn       -0.1100      0.3600             
+ 1.0   1     n4    lp        0.0000      0.0000             
+ 1.0   1     np    hn       -0.2800      0.2800             
+ 1.0   1     np    lp        0.0000      0.0000             
+ 1.0   1     ni    hn       -0.3600      0.3600             
+ 1.0   1     ni    lp        0.0000      0.0000             
+ 1.0   1     o     ho       -0.2233      0.2233             
+ 1.0   1     o     lp        0.0000      0.0000             
+ 1.0   1     oh    ho       -0.3500      0.3500             
+ 1.0   1     oh    lp        0.0000      0.0000             
+ 1.0   1     o*    h*       -0.4100      0.4100             
+ 3.4  33     o*    beoh      0.0000      0.0000             
+ 1.0   1     o*    lp        0.0000      0.0000             
+ 1.0   1     o-    p        -0.8500      0.3500             
+ 2.0  18     s-    p        -0.6824      0.1824
+ 1.0   1     sh    hs       -0.1000      0.1000             
+ 1.0   1     sh    lp        0.0000      0.0000             
+ 1.0   1     s1    s1        0.0000      0.0000             
+ 1.0   1     h     p         0.1000     -0.1000             
+ 1.3   4     d     d         0.0         0.0                
+ 1.0   1     p     lp        0.0000      0.0000             
+ 1.0   1     f     lp        0.0000      0.0000             
+ 1.0   1     cl    lp        0.0000      0.0000             
+ 1.0   1     br    lp        0.0000      0.0000             
+ 1.0   1     c     c         0.0000      0.0000             
+ 1.0   1     c     c'        0.0000      0.0000             
+ 1.0   1     c     cp        0.0000      0.0000             
+ 1.0   1     c     c5        0.0000      0.0000             
+ 1.0   1     c     cs        0.0000      0.0000             
+ 1.0   1     c     c=        0.1000     -0.1000             
+ 1.0   1     c     c=1       0.1000     -0.1000             
+ 1.0   1     c     c=2       0.1000     -0.1000             
+ 2.0  18     c     c-        0.0865     -0.0865             
+ 1.2   3     c     ct        0.0400     -0.0400             
+ 1.0   1     c     n3        0.2200     -0.2200             
+ 1.0   1     c     n         0.2200     -0.2200             
+ 1.0   1     c     n2        0.0000      0.0000             
+ 1.0   1     c     n=        0.1100     -0.1100             
+ 1.0   1     c     n=1       0.1100     -0.1100             
+ 1.0   1     c     n=2       0.1100     -0.1100             
+ 1.0   1     c     np        0.1100     -0.1100             
+ 1.0   1     c     n4        0.4200     -0.1700             
+ 1.3   5     c     nt        0.1000     -0.1000             
+ 2.0  18     c     nz        0.3640     -0.3640             
+ 1.0   1     c     o         0.1500     -0.1500             
+ 1.0   1     c     oh        0.0300     -0.0300             
+ 2.0  18     c     oz        0.1742     -0.1742             
+ 2.0  18     c     op        0.3957     -0.3957             
+ 1.0   1     c     s        -0.0500      0.0500             
+ 1.0   1     c     sh       -0.1000      0.1000             
+ 2.0  18     c     sp        0.1180     -0.1180             
+ 2.0  18     c     s'        0.1180     -0.1180             
+ 2.0  18     c     p        -0.0785      0.0785             
+ 1.0   1     c     h        -0.1000      0.1000             
+ 1.0   1     c     f         0.2750     -0.2750             
+ 1.0   1     c     cl        0.2260     -0.2260             
+ 1.0   1     c     br        0.1920     -0.1920             
+ 2.0  18     c     i         0.1120     -0.1120             
+ 1.0   1     c     si        0.0000      0.0000             
+ 2.0  18     c'    c'        0.0000      0.0000             
+ 1.5  11     c'    c5        0.0         0.0                
+ 1.5  11     c'    cs        0.0         0.0                
+ 1.0   1     c'    c=        0.0000      0.0000             
+ 1.0   1     c'    c=1       0.0000      0.0000             
+ 1.0   1     c'    c=2       0.0000      0.0000             
+ 2.0  18     c'    c-       -0.1368      0.1368             
+ 2.0  18     c'    ct       -0.0927      0.0927             
+ 2.0  18     c'    n3       -0.0442      0.0442             
+ 1.0   1     c'    n         0.0000      0.0000             
+ 1.0   1     c'    n2        0.0000      0.0000             
+ 2.0  18     c'    n=        0.0362     -0.0362             
+ 2.0  18     c'    n=1       0.0362     -0.0362             
+ 2.0  18     c'    n=2       0.0362     -0.0362             
+ 2.0  18     c'    np        0.0362     -0.0362             
+ 2.0  18     c'    n4        0.1331      0.1169             
+ 2.0  18     c'    nz        0.1641     -0.1641             
+ 1.0   1     c'    o         0.0300     -0.0300             
+ 1.0   1     c'    oh        0.0300     -0.0300             
+ 2.0  18     c'    oz       -0.0135      0.0135             
+ 1.4  10     c'    op        0.0300     -0.0300             
+ 1.0   1     c'    o'        0.3800     -0.3800             
+ 2.0  18     c'    s        -0.1528      0.1528             
+ 2.0  18     c'    sh       -0.2033      0.2033             
+ 2.0  18     c'    sp       -0.1079      0.1079             
+ 1.3   7     c'    s'        0.0         0.0                
+ 2.0  18     c'    p        -0.3283      0.3283             
+ 1.0   1     c'    h        -0.2132      0.2132             
+ 2.0  18     c'    f         0.1116     -0.1116             
+ 2.0  18     c'    cl       -0.0594      0.0594             
+ 2.0  18     c'    br       -0.1152      0.1152             
+ 2.0  18     c'    i        -0.1291      0.1291             
+ 2.0  18     c'    si       -0.4405      0.4405             
+ 1.0   1     cp    cp        0.0000      0.0000             
+ 1.0   1     cp    c5        0.0000      0.0000             
+ 2.0  18     cp    cs        0.0000      0.0000             
+ 2.0  18     cp    c=        0.0000      0.0000             
+ 2.0  18     cp    c=1       0.0000      0.0000             
+ 2.0  18     cp    c=2       0.0000      0.0000             
+ 2.0  18     cp    c-        0.0424     -0.0424             
+ 2.0  18     cp    ct        0.0852     -0.0852             
+ 2.0  18     cp    n3        0.1216     -0.1216             
+ 1.0   1     cp    n         0.1100     -0.1100             
+ 1.1   2     cp    n2        0.1050     -0.1050             
+ 2.0  18     cp    n=        0.1993     -0.1993             
+ 2.0  18     cp    n=1       0.1993     -0.1993             
+ 2.0  18     cp    n=2       0.1993     -0.1993             
+ 1.0   1     cp    np        0.1100     -0.1100             
+ 2.0  18     cp    n4        0.2989     -0.0489             
+ 2.0  18     cp    nz        0.3230     -0.3230             
+ 1.9  16     cp    o         0.0282     -0.0282             
+ 1.0   1     cp    oh        0.0300     -0.0300             
+ 2.0  18     cp    oz        0.1367     -0.1367             
+ 2.0  18     cp    op        0.3583     -0.3583             
+ 2.0  18     cp    o'        0.3583     -0.3583             
+ 2.0  18     cp    s         0.0282     -0.0282             
+ 2.0  18     cp    sh       -0.0222      0.0222             
+ 2.0  18     cp    sp        0.0732     -0.0732             
+ 2.0  18     cp    s'        0.0732     -0.0732             
+ 2.0  18     cp    p        -0.1267      0.1267             
+ 1.0   1     cp    h        -0.1000      0.1000             
+ 1.0   1     cp    f         0.1300     -0.1300             
+ 1.0   1     cp    cl        0.1020     -0.1020             
+ 1.0   1     cp    br        0.0800     -0.0800             
+ 2.0  18     cp    i         0.0642     -0.0642             
+ 2.0  18     cp    si       -0.2270      0.2270             
+ 1.0   1     c5    c5        0.0000      0.0000             
+ 1.3   6     c5    cs        0.0000      0.0000             
+ 2.0  18     c5    c=        0.0000      0.0000             
+ 2.0  18     c5    c=1       0.0000      0.0000             
+ 2.0  18     c5    c=2       0.0000      0.0000             
+ 2.0  18     c5    c-        0.0424     -0.0424             
+ 2.0  18     c5    ct        0.0852     -0.0852             
+ 2.0  18     c5    n3        0.1216     -0.1216             
+ 1.4  10     c5    n         0.1100     -0.1100             
+ 2.0  18     c5    n2        0.1993     -0.1993             
+ 2.0  18     c5    n=        0.1993     -0.1993             
+ 2.0  18     c5    n=1       0.1993     -0.1993             
+ 2.0  18     c5    n=2       0.1993     -0.1993             
+ 1.0   1     c5    np        0.1400     -0.1400             
+ 2.0  18     c5    n4        0.2989     -0.0489             
+ 2.0  18     c5    nz        0.3230     -0.3230             
+ 1.2   3     c5    o         0.1100     -0.1100             
+ 2.0  18     c5    oh        0.0297     -0.0297             
+ 2.0  18     c5    oz        0.1367     -0.1367             
+ 1.3   8     c5    op        0.1100     -0.1100             
+ 2.0  18     c5    o'        0.3583     -0.3583             
+ 1.2   3     c5    s        -0.1500      0.1500             
+ 2.0  18     c5    sh       -0.0222      0.0222             
+ 2.0  18     c5    sp        0.0732     -0.0732             
+ 2.0  18     c5    s'        0.0732     -0.0732             
+ 2.0  18     c5    p        -0.1267      0.1267             
+ 1.0   1     c5    h        -0.1300      0.1300             
+ 2.0  18     c5    f         0.2589     -0.2589             
+ 2.0  18     c5    cl        0.1163     -0.1163             
+ 2.0  18     c5    br        0.0725     -0.0725             
+ 2.0  18     c5    i         0.0642     -0.0642             
+ 2.0  18     c5    si       -0.2270      0.2270             
+ 2.0  18     cs    cs        0.0000      0.0000             
+ 2.0  18     cs    c=        0.0000      0.0000             
+ 2.0  18     cs    c=1       0.0000      0.0000             
+ 2.0  18     cs    c=2       0.0000      0.0000             
+ 2.0  18     cs    c-        0.0424     -0.0424             
+ 2.0  18     cs    ct        0.0852     -0.0852             
+ 2.0  18     cs    n3        0.1216     -0.1216             
+ 2.0  18     cs    n         0.1993     -0.1993             
+ 2.0  18     cs    n2        0.1993     -0.1993             
+ 2.0  18     cs    n=        0.1993     -0.1993             
+ 2.0  18     cs    n=1       0.1993     -0.1993             
+ 2.0  18     cs    n=2       0.1993     -0.1993             
+ 2.0  18     cs    np        0.1993     -0.1993             
+ 2.0  18     cs    n4        0.2989     -0.0489             
+ 2.0  18     cs    nz        0.3230     -0.3230             
+ 2.0  18     cs    o         0.1367     -0.1367             
+ 2.0  18     cs    oh        0.0297     -0.0297             
+ 2.0  18     cs    oz        0.1367     -0.1367             
+ 2.0  18     cs    op        0.3583     -0.3583             
+ 2.0  18     cs    o'        0.3583     -0.3583             
+ 2.0  18     cs    s         0.0282     -0.0282             
+ 2.0  18     cs    sh       -0.0222      0.0222             
+ 1.3   6     cs    sp       -0.1500      0.1500             
+ 2.0  18     cs    s'        0.0732     -0.0732             
+ 2.0  18     cs    p        -0.1267      0.1267             
+ 1.3   6     cs    h        -0.1300      0.1300             
+ 2.0  18     cs    f         0.2589     -0.2589             
+ 2.0  18     cs    cl        0.1163     -0.1163             
+ 2.0  18     cs    br        0.0725     -0.0725             
+ 2.0  18     cs    i         0.0642     -0.0642             
+ 2.0  18     cs    si       -0.2270      0.2270             
+ 1.0   1     c=    c=        0.0000      0.0000             
+ 2.0  18     c=    c=1       0.0000      0.0000             
+ 2.0  18     c=    c=2       0.0000      0.0000             
+ 2.0  18     c=    c-        0.0424     -0.0424             
+ 2.0  18     c=    ct        0.0852     -0.0852             
+ 2.0  18     c=    n3        0.1216     -0.1216             
+ 2.0  18     c=    n         0.1993     -0.1993             
+ 2.0  18     c=    n2        0.1993     -0.1993             
+ 1.0   1     c=    n=        0.3000     -0.3000             
+ 1.0   1     c=    n=1       0.3000     -0.3000             
+ 1.0   1     c=    n=2       0.3000     -0.3000             
+ 2.0  18     c=    np        0.1993     -0.1993             
+ 2.0  18     c=    n4        0.2989     -0.0489             
+ 2.0  18     c=    nz        0.3230     -0.3230             
+ 2.0  18     c=    o         0.1367     -0.1367             
+ 2.0  18     c=    oh        0.0297     -0.0297             
+ 2.0  18     c=    oz        0.1367     -0.1367             
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+ 2.0  18     c=    sp        0.0732     -0.0732             
+ 2.0  18     c=    s'        0.0732     -0.0732             
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+ 1.0   1     c=    h        -0.1000      0.1000             
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+ 2.0  18     c=    br        0.0725     -0.0725             
+ 2.0  18     c=    i         0.0642     -0.0642             
+ 2.0  18     c=    si       -0.2270      0.2270             
+ 2.0  18     c=1   c=1       0.0000      0.0000             
+ 2.0  18     c=1   c=2       0.0000      0.0000             
+ 2.0  18     c=1   c-        0.0424     -0.0424             
+ 2.0  18     c=1   ct        0.0852     -0.0852             
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+ 2.0  18     c=1   n         0.1993     -0.1993             
+ 2.0  18     c=1   n2        0.1993     -0.1993             
+ 1.0   1     c=1   n=        0.3000     -0.3000             
+ 1.0   1     c=1   n=1       0.3000     -0.3000             
+ 1.0   1     c=1   n=2       0.3000     -0.3000             
+ 2.0  18     c=1   np        0.1993     -0.1993             
+ 2.0  18     c=1   n4        0.2989     -0.0489             
+ 2.0  18     c=1   nz        0.3230     -0.3230             
+ 2.0  18     c=1   o         0.1367     -0.1367             
+ 2.0  18     c=1   oh        0.0297     -0.0297             
+ 2.0  18     c=1   oz        0.1367     -0.1367             
+ 2.0  18     c=1   op        0.3583     -0.3583             
+ 2.0  18     c=1   o'        0.3583     -0.3583             
+ 2.0  18     c=1   s         0.0282     -0.0282             
+ 2.0  18     c=1   sh       -0.0222      0.0222             
+ 2.0  18     c=1   sp        0.0732     -0.0732             
+ 2.0  18     c=1   s'        0.0732     -0.0732             
+ 2.0  18     c=1   p        -0.1267      0.1267             
+ 1.0   1     c=1   h        -0.1000      0.1000             
+ 2.0  18     c=1   f         0.2589     -0.2589             
+ 2.0  18     c=1   cl        0.1163     -0.1163             
+ 2.0  18     c=1   br        0.0725     -0.0725             
+ 2.0  18     c=1   i         0.0642     -0.0642             
+ 2.0  18     c=1   si       -0.2270      0.2270             
+ 2.0  18     c=2   c=2       0.0000      0.0000             
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+ 2.0  18     c=2   ct        0.0852     -0.0852             
+ 2.0  18     c=2   n3        0.1216     -0.1216             
+ 2.0  18     c=2   n         0.1993     -0.1993             
+ 2.0  18     c=2   n2        0.1993     -0.1993             
+ 1.0   1     c=2   n=        0.3000     -0.3000             
+ 1.0   1     c=2   n=1       0.3000     -0.3000             
+ 1.0   1     c=2   n=2       0.3000     -0.3000             
+ 2.0  18     c=2   np        0.1993     -0.1993             
+ 2.0  18     c=2   n4        0.2989     -0.0489             
+ 2.0  18     c=2   nz        0.3230     -0.3230             
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+ 2.0  18     c=2   oh        0.0297     -0.0297             
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+ 2.0  18     c=2   op        0.3583     -0.3583             
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+ 2.0  18     c-    n         0.1607     -0.1607             
+ 2.0  18     c-    n2        0.1607     -0.1607             
+ 2.0  18     c-    n=        0.1607     -0.1607             
+ 2.0  18     c-    n=1       0.1607     -0.1607             
+ 2.0  18     c-    n=2       0.1607     -0.1607             
+ 2.0  18     c-    np        0.1607     -0.1607             
+ 2.0  18     c-    n4        0.2597     -0.0097             
+ 2.0  18     c-    nz        0.2854     -0.2854             
+ 2.0  18     c-    o         0.1012     -0.1012             
+ 2.0  18     c-    oh       -0.0058      0.0058             
+ 2.0  18     c-    oz        0.1012     -0.1012             
+ 2.0  18     c-    op        0.3241     -0.3241             
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+ 2.0  18     c-    sh       -0.0650      0.0650             
+ 2.0  18     c-    sp        0.0304     -0.0304             
+ 2.0  18     c-    s'        0.0304     -0.0304             
+ 2.0  18     c-    s-       -0.1223     -0.3777
+ 2.0  18     c-    p        -0.1744      0.1744             
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+ 2.0  18     c-    f         0.2241     -0.2241             
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+ 2.0  18     c-    br        0.0281     -0.0281             
+ 2.0  18     c-    i         0.0185     -0.0185             
+ 2.0  18     c-    si       -0.2775      0.2775             
+ 2.0  18     ct    ct        0.0000      0.0000             
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+ 2.0  18     ct    n         0.1204     -0.1204             
+ 2.0  18     ct    n2        0.1204     -0.1204             
+ 2.0  18     ct    n=        0.1204     -0.1204             
+ 2.0  18     ct    n=1       0.1204     -0.1204             
+ 2.0  18     ct    n=2       0.1204     -0.1204             
+ 2.0  18     ct    np        0.1204     -0.1204             
+ 2.0  18     ct    n4        0.2181      0.0319             
+ 2.0  18     ct    nz        0.2454     -0.2454             
+ 2.0  18     ct    o         0.0644     -0.0644             
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+ 1.2   3     ct    h        -0.2000      0.2000             
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+ 2.0  18     n3    n3        0.0000      0.0000             
+ 2.0  18     n3    n         0.0742     -0.0742             
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+ 2.0  18     n3    n=        0.0742     -0.0742             
+ 2.0  18     n3    n=1       0.0742     -0.0742             
+ 2.0  18     n3    n=2       0.0742     -0.0742             
+ 2.0  18     n3    np        0.0742     -0.0742             
+ 2.0  18     n3    n4        0.1650      0.0850             
+ 2.0  18     n3    nz        0.1927     -0.1927             
+ 2.0  18     n3    o         0.0249     -0.0249             
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+ 2.0  18     n3    oz        0.0249     -0.0249             
+ 2.0  18     n3    op        0.2369     -0.2369             
+ 2.0  18     n3    o'        0.2369     -0.2369             
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+ 2.0  18     n3    sp       -0.0551      0.0551             
+ 2.0  18     n3    s'       -0.0551      0.0551             
+ 2.0  18     n3    p        -0.2518      0.2518             
+ 2.0  18     n3    h        -0.2386      0.2386             
+ 2.0  18     n3    f         0.1415     -0.1415             
+ 2.0  18     n3    cl       -0.0117      0.0117             
+ 2.0  18     n3    br       -0.0601      0.0601             
+ 2.0  18     n3    i        -0.0714      0.0714             
+ 2.0  18     n3    si       -0.3501      0.3501             
+ 2.0  18     n     n         0.0000      0.0000             
+ 2.0  18     n     n2        0.0000      0.0000             
+ 2.0  18     n     n=        0.0000      0.0000             
+ 2.0  18     n     n=1       0.0000      0.0000             
+ 2.0  18     n     n=2       0.0000      0.0000             
+ 2.0  18     n     np        0.0000      0.0000             
+ 2.0  18     n     n4        0.0883      0.1617             
+ 2.0  18     n     nz        0.1186     -0.1186             
+ 2.0  18     n     o        -0.0432      0.0432             
+ 2.0  18     n     oh       -0.1421      0.1421             
+ 2.0  18     n     oz       -0.0432      0.0432             
+ 2.0  18     n     op        0.1684     -0.1684             
+ 2.0  18     n     o'        0.1684     -0.1684             
+ 2.0  18     n     s        -0.1755      0.1755             
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+ 2.0  18     n     sp       -0.1346      0.1346             
+ 2.0  18     n     s'       -0.1346      0.1346             
+ 2.0  18     n     p        -0.3359      0.3359             
+ 2.0  18     n     h        -0.3278      0.3278             
+ 2.0  18     n     f         0.0731     -0.0731             
+ 2.0  18     n     cl       -0.0897      0.0897             
+ 2.0  18     n     br       -0.1422      0.1422             
+ 2.0  18     n     i        -0.1554      0.1554             
+ 2.0  18     n     si       -0.4367      0.4367             
+ 2.0  18     n2    n2        0.0000      0.0000             
+ 2.0  18     n2    n=        0.0000      0.0000             
+ 2.0  18     n2    n=1       0.0000      0.0000             
+ 2.0  18     n2    n=2       0.0000      0.0000             
+ 2.0  18     n2    np        0.0000      0.0000             
+ 2.0  18     n2    n4        0.0883      0.1617             
+ 2.0  18     n2    nz        0.1186     -0.1186             
+ 2.0  18     n2    o        -0.0432      0.0432             
+ 2.0  18     n2    oh       -0.1421      0.1421             
+ 2.0  18     n2    oz       -0.0432      0.0432             
+ 2.0  18     n2    op        0.1684     -0.1684             
+ 2.0  18     n2    o'        0.1684     -0.1684             
+ 2.0  18     n2    s        -0.1755      0.1755             
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+ 2.0  18     n2    s'       -0.1346      0.1346             
+ 2.0  18     n2    p        -0.3359      0.3359             
+ 2.0  18     n2    h        -0.3278      0.3278             
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+ 2.0  18     n2    cl       -0.0897      0.0897             
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+ 2.0  18     n=    n=        0.0000      0.0000             
+ 2.0  18     n=    n=1       0.0000      0.0000             
+ 2.0  18     n=    n=2       0.0000      0.0000             
+ 2.0  18     n=    np        0.0000      0.0000             
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+ 2.0  18     n=    nz        0.1186     -0.1186             
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+ 2.0  18     n=    s'       -0.1346      0.1346             
+ 2.0  18     n=    p        -0.3359      0.3359             
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+ 2.0  18     n=    si       -0.4367      0.4367             
+ 2.0  18     n=1   n=1       0.0000      0.0000             
+ 2.0  18     n=1   n=2       0.0000      0.0000             
+ 2.0  18     n=1   np        0.0000      0.0000             
+ 2.0  18     n=1   n4        0.0883      0.1617             
+ 2.0  18     n=1   nz        0.1186     -0.1186             
+ 2.0  18     n=1   o        -0.0432      0.0432             
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+ 2.0  18     n=1   op        0.1684     -0.1684             
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+ 2.0  18     n=1   s        -0.1755      0.1755             
+ 2.0  18     n=1   sh       -0.2214      0.2214             
+ 2.0  18     n=1   sp       -0.1346      0.1346             
+ 2.0  18     n=1   s'       -0.1346      0.1346             
+ 2.0  18     n=1   p        -0.3359      0.3359             
+ 2.0  18     n=1   h        -0.3278      0.3278             
+ 2.0  18     n=1   f         0.0731     -0.0731             
+ 2.0  18     n=1   cl       -0.0897      0.0897             
+ 2.0  18     n=1   br       -0.1422      0.1422             
+ 2.0  18     n=1   i        -0.1554      0.1554             
+ 2.0  18     n=1   si       -0.4367      0.4367             
+ 2.0  18     n=2   n=2       0.0000      0.0000             
+ 2.0  18     n=2   np        0.0000      0.0000             
+ 2.0  18     n=2   n4        0.0883      0.1617             
+ 2.0  18     n=2   nz        0.1186     -0.1186             
+ 2.0  18     n=2   o        -0.0432      0.0432             
+ 2.0  18     n=2   oh       -0.1421      0.1421             
+ 2.0  18     n=2   oz       -0.0432      0.0432             
+ 2.0  18     n=2   op        0.1684     -0.1684             
+ 2.0  18     n=2   o'        0.1684     -0.1684             
+ 2.0  18     n=2   s        -0.1755      0.1755             
+ 2.0  18     n=2   sh       -0.2214      0.2214             
+ 2.0  18     n=2   sp       -0.1346      0.1346             
+ 2.0  18     n=2   s'       -0.1346      0.1346             
+ 2.0  18     n=2   p        -0.3359      0.3359             
+ 2.0  18     n=2   h        -0.3278      0.3278             
+ 2.0  18     n=2   f         0.0731     -0.0731             
+ 2.0  18     n=2   cl       -0.0897      0.0897             
+ 2.0  18     n=2   br       -0.1422      0.1422             
+ 2.0  18     n=2   i        -0.1554      0.1554             
+ 2.0  18     n=2   si       -0.4367      0.4367             
+ 2.0  18     np    np        0.0000      0.0000             
+ 2.0  18     np    n4        0.0883      0.1617             
+ 2.0  18     np    nz        0.1186     -0.1186             
+ 2.0  18     np    o        -0.0432      0.0432             
+ 2.0  18     np    oh       -0.1421      0.1421             
+ 2.0  18     np    oz       -0.0432      0.0432             
+ 2.0  18     np    op        0.1684     -0.1684             
+ 2.0  18     np    o'        0.1684     -0.1684             
+ 2.0  18     np    o-        0.1684     -0.1684             
+ 2.0  18     np    s        -0.1755      0.1755             
+ 2.0  18     np    sh       -0.2214      0.2214             
+ 2.0  18     np    sp       -0.1346      0.1346             
+ 2.0  18     np    s'       -0.1346      0.1346             
+ 2.0  18     np    p        -0.3359      0.3359             
+ 2.0  18     np    h        -0.3278      0.3278             
+ 2.0  18     np    f         0.0731     -0.0731             
+ 2.0  18     np    cl       -0.0897      0.0897             
+ 2.0  18     np    br       -0.1422      0.1422             
+ 2.0  18     np    i        -0.1554      0.1554             
+ 2.0  18     np    si       -0.4367      0.4367             
+ 2.0  18     n4    n4        0.2500      0.2500             
+ 2.0  18     n4    nz        0.2842     -0.0342             
+ 2.0  18     n4    o         0.1245      0.1255             
+ 2.0  18     n4    oh        0.0242      0.2258             
+ 2.0  18     n4    oz        0.1245      0.1255             
+ 2.0  18     n4    op        0.3418     -0.0918             
+ 2.0  18     n4    o'        0.3418     -0.0918             
+ 2.0  18     n4    s        -0.0257      0.2757             
+ 2.0  18     n4    sh       -0.0723      0.3223             
+ 2.0  18     n4    sp        0.0159      0.2341             
+ 2.0  18     n4    s'        0.0159      0.2341             
+ 2.0  18     n4    p        -0.1994      0.4494             
+ 2.0  18     n4    h        -0.1978      0.4478             
+ 2.0  18     n4    f         0.2438      0.0062             
+ 2.0  18     n4    cl        0.0642      0.1858             
+ 2.0  18     n4    br        0.0048      0.2452             
+ 2.0  18     n4    i        -0.0114      0.2614             
+ 2.0  18     n4    si       -0.3083      0.5583             
+ 1.3   4     nz    nz        0.0         0.0                
+ 2.0  18     nz    o        -0.1523      0.1523             
+ 2.0  18     nz    oh       -0.2490      0.2490             
+ 2.0  18     nz    oz       -0.1523      0.1523             
+ 2.0  18     nz    op        0.0585     -0.0585             
+ 2.0  18     nz    o'        0.0585     -0.0585             
+ 2.0  18     nz    s        -0.3010      0.3010             
+ 2.0  18     nz    sh       -0.3457      0.3457             
+ 2.0  18     nz    sp       -0.2612      0.2612             
+ 2.0  18     nz    s'       -0.2612      0.2612             
+ 2.0  18     nz    p        -0.4691      0.4691             
+ 2.0  18     nz    h        -0.4688      0.4688             
+ 2.0  18     nz    f        -0.0367      0.0367             
+ 2.0  18     nz    cl       -0.2141      0.2141             
+ 2.0  18     nz    br       -0.2727      0.2727             
+ 2.0  18     nz    i        -0.2889      0.2889             
+ 2.0  18     nz    si       -0.5738      0.5738             
+ 1.3   4     o     o         0.0         0.0                
+ 2.0  18     o     oh       -0.0921      0.0921             
+ 2.0  18     o     oz        0.0000      0.0000             
+ 2.0  18     o     op        0.1962     -0.1962             
+ 2.0  18     o     s        -0.1143      0.1143             
+ 2.0  18     o     sh       -0.1565      0.1565             
+ 2.0  18     o     sp       -0.0766      0.0766             
+ 2.0  18     o     s'       -0.0766      0.0766             
+ 1.0   1     o     p        -0.3500      0.3500             
+ 2.0  18     o     h        -0.2432      0.2432             
+ 2.0  18     o     f         0.1077     -0.1077             
+ 2.0  18     o     cl       -0.0367      0.0367             
+ 2.0  18     o     br       -0.0818      0.0818             
+ 2.0  18     o     i        -0.0924      0.0924             
+ 1.0   1     o     si       -0.1500      0.1500             
+ 2.0  18     oh    oh        0.0000      0.0000             
+ 2.0  18     oh    oz        0.0921     -0.0921             
+ 2.0  18     oh    op        0.2853     -0.2853             
+ 2.0  18     oh    s        -0.0063      0.0063             
+ 2.0  18     oh    sh       -0.0485      0.0485             
+ 2.0  18     oh    sp        0.0313     -0.0313             
+ 2.0  18     oh    s'        0.0313     -0.0313             
+ 1.0   1     oh    p        -0.1500      0.1500             
+ 2.0  18     oh    h        -0.1190      0.1190             
+ 2.0  18     oh    f         0.1983     -0.1983             
+ 2.0  18     oh    cl        0.0686     -0.0686             
+ 2.0  18     oh    br        0.0295     -0.0295             
+ 2.0  18     oh    i         0.0216     -0.0216             
+ 2.0  18     oh    si       -0.2188      0.2188             
+ 2.0  18     oz    oz        0.0000      0.0000             
+ 2.0  18     oz    op        0.1962     -0.1962             
+ 2.0  18     oz    s        -0.1143      0.1143             
+ 2.0  18     oz    sh       -0.1565      0.1565             
+ 2.0  18     oz    sp       -0.0766      0.0766             
+ 2.0  18     oz    s'       -0.0766      0.0766             
+ 2.0  18     oz    p        -0.2548      0.2548             
+ 2.0  18     oz    h        -0.2432      0.2432             
+ 2.0  18     oz    f         0.1077     -0.1077             
+ 2.0  18     oz    cl       -0.0367      0.0367             
+ 2.0  18     oz    br       -0.0818      0.0818             
+ 2.0  18     oz    i        -0.0924      0.0924             
+ 2.0  18     oz    si       -0.3425      0.3425             
+ 2.0  18     op    op        0.0000      0.0000             
+ 2.0  18     op    s        -0.3386      0.3386             
+ 2.0  18     op    sh       -0.3791      0.3791             
+ 2.0  18     op    sp       -0.3024      0.3024             
+ 2.0  18     op    s'       -0.3024      0.3024             
+ 2.0  18     op    p        -0.4933      0.4933             
+ 2.0  18     op    h        -0.4943      0.4943             
+ 2.0  18     op    f        -0.0888      0.0888             
+ 2.0  18     op    cl       -0.2585      0.2585             
+ 2.0  18     op    br       -0.3140      0.3140             
+ 2.0  18     op    i        -0.3297      0.3297             
+ 2.0  18     op    si       -0.5883      0.5883             
+ 2.0  18     o'    o'        0.0000      0.0000             
+ 2.0  18     o'    s        -0.3386      0.3386             
+ 2.0  18     o'    sh       -0.3791      0.3791             
+ 2.0  18     o'    sp       -0.3024      0.3024             
+ 2.0  18     o'    s'       -0.3024      0.3024             
+ 1.0   1     o'    p        -0.8500      0.3500             
+ 2.0  18     o'    h        -0.4943      0.4943
+ 2.0  18     o'    f        -0.0888      0.0888
+ 2.0  18     o'    cl       -0.2585      0.2585
+ 2.0  18     o'    br       -0.3140      0.3140
+ 2.0  18     o'    i        -0.3297      0.3297
+ 2.0  18     o'    si       -0.5883      0.5883             
+ 1.0   1     s     s         0.0000      0.0000             
+ 2.0  18     s     sh       -0.0509      0.0509             
+ 2.0  18     s     sp        0.0455     -0.0455             
+ 2.0  18     s     s'        0.0455     -0.0455             
+ 2.0  18     s     p        -0.1600      0.1600             
+ 2.0  18     s     h        -0.1392      0.1392             
+ 2.0  18     s     f         0.2380     -0.2380             
+ 2.0  18     s     cl        0.0898     -0.0898             
+ 2.0  18     s     br        0.0437     -0.0437             
+ 2.0  18     s     i         0.0345     -0.0345             
+ 2.0  18     s     si       -0.2634      0.2634             
+ 2.0  18     sh    sh        0.0000      0.0000             
+ 2.0  18     sh    sp        0.0964     -0.0964             
+ 2.0  18     sh    s'        0.0964     -0.0964             
+ 2.0  18     sh    p        -0.1032      0.1032             
+ 2.0  18     sh    h        -0.0787      0.0787             
+ 2.0  18     sh    f         0.2794     -0.2794             
+ 2.0  18     sh    cl        0.1392     -0.1392             
+ 2.0  18     sh    br        0.0966     -0.0966             
+ 2.0  18     sh    i         0.0889     -0.0889             
+ 2.0  18     sh    si       -0.2032      0.2032             
+ 2.0  18     sp    sp        0.0000      0.0000             
+ 2.0  18     sp    s'        0.0000      0.0000             
+ 2.0  18     sp    p        -0.2106      0.2106             
+ 2.0  18     sp    h        -0.1932      0.1932             
+ 2.0  18     sp    f         0.2011     -0.2011             
+ 2.0  18     sp    cl        0.0457     -0.0457             
+ 2.0  18     sp    br       -0.0034      0.0034             
+ 2.0  18     sp    i        -0.0140      0.0140             
+ 2.0  18     sp    si       -0.3172      0.3172             
+ 2.0  18     s'    s'        0.0000      0.0000             
+ 2.0  18     s'    p        -0.2106      0.2106             
+ 2.0  18     s'    h        -0.1932      0.1932             
+ 2.0  18     s'    f         0.2011     -0.2011             
+ 2.0  18     s'    cl        0.0457     -0.0457             
+ 2.0  18     s'    br       -0.0034      0.0034             
+ 2.0  18     s'    i        -0.0140      0.0140             
+ 2.0  18     s'    si       -0.3172      0.3172             
+ 2.0  18     p     p         0.0000      0.0000             
+ 2.0  18     p     h         0.0356     -0.0356             
+ 2.0  18     p     f         0.3869     -0.3869             
+ 2.0  18     p     cl        0.2544     -0.2544             
+ 2.0  18     p     br        0.2156     -0.2156             
+ 2.0  18     p     i         0.2110     -0.2110             
+ 2.0  18     p     si       -0.1069      0.1069             
+ 1.3   4     h     h         0.0         0.0                
+ 2.0  18     h     f         0.3823     -0.3823             
+ 2.0  18     h     cl        0.2404     -0.2404             
+ 2.0  18     h     br        0.1978     -0.1978             
+ 2.0  18     h     i         0.1923     -0.1923             
+ 1.0   1     h     si        0.0200     -0.0200             
+ 1.3   4     f     f         0.0         0.0                
+ 2.0  18     f     cl       -0.1589      0.1589             
+ 2.0  18     f     br       -0.2099      0.2099             
+ 2.0  18     f     i        -0.2234      0.2234             
+ 2.0  18     f     si       -0.4789      0.4789             
+ 1.3   4     cl    cl        0.0         0.0                
+ 2.0  18     cl    br       -0.0507      0.0507             
+ 2.0  18     cl    i        -0.0623      0.0623             
+ 2.0  18     cl    si       -0.3598      0.3598             
+ 1.3   4     br    br        0.0         0.0                
+ 2.0  18     br    i        -0.0110      0.0110             
+ 2.0  18     br    si       -0.3272      0.3272             
+ 1.3   4     i     i         0.0         0.0                
+ 2.0  18     i     si       -0.3263      0.3263             
+ 2.0  18     si    si        0.0000      0.0000             
+ 3.2  34     oy    py       -1.0000      1.0000             
+ 3.2  34     oy    vy       -1.0000      1.0000             
+ 3.2  35     oy    ti4c     -1.0000      1.0000             
+ 3.2  35     oy    ca2c     -1.0000      1.0000             
+ 3.2  36     oy    cly-     -1.0000      1.0000             
+ 3.2  36     oy    so4y     -1.0000      1.0000             
+ 3.2  36     oy    nh4+     -1.0000      1.0000             
+ 3.2  35     oy    sr2c     -1.0000      1.0000             
+ 3.2  34     oy    ayt      -1.0000      1.0000             
+ 3.2  24     oy    sy       -1.0000      1.0000             
+ 3.1  23     oz    sz       -0.6000      0.6000             
+ 3.2  24     oy    ay       -1.0000      1.0000             
+ 3.1  23     oz    az       -0.6000      0.6000             
+ 3.1  23     oz    pz       -0.6000      0.6000             
+ 3.1  23     oz    ga       -0.6000      0.6000             
+ 3.1  23     oz    ge       -0.6000      0.6000             
+ 3.1  23     oz    tioc     -0.6000      0.6000             
+ 3.1  23     oz    titd     -0.6000      0.6000             
+ 3.1  23     oz    li+      -0.6000      0.6000             
+ 3.2  24     oy    nac+     -1.0000      1.0000             
+ 3.1  23     oz    na+      -0.6000      0.6000             
+ 3.1  23     oz    k+       -0.6000      0.6000             
+ 3.1  23     oz    rb+      -0.6000      0.6000             
+ 3.1  23     oz    cs+      -0.6000      0.6000             
+ 3.2  24     oy    mg2c     -1.0000      1.0000             
+ 3.3  25     oy    mn4c     -1.0000      1.0000             
+ 3.3  25     oy    mn3c     -1.0000      1.0000             
+ 3.3  25     oy    co2c     -1.0000      1.0000             
+ 3.3  25     oy    ni2c     -1.0000      1.0000             
+ 3.3  25     oy    lic+     -1.0000      1.0000             
+ 3.1  23     oz    mg2+     -0.6000      0.6000             
+ 3.1  23     oz    ca2+     -0.6000      0.6000             
+ 3.1  23     oz    ba2+     -0.6000      0.6000             
+ 3.1  23     oz    cu2+     -0.6000      0.6000             
+ 3.2  24     oy    fe2c     -1.0000      1.0000             
+ 3.1  26     oz    f-       -0.6000      0.6000             
+ 3.1  23     oz    cl-      -0.6000      0.6000             
+ 3.1  23     oz    br-      -0.6000      0.6000             
+ 3.1  23     oz    i-       -0.6000      0.6000             
+ 3.1  23     oz    so4      -0.6000      0.6000             
+ 3.2  24     oy    hocl     -1.0000      1.0000             
+ 3.2  27     oy    pd2+     -1.0000      1.0000             
+
+#reference 1
+CVFF forcefield file in new format, converted from original format
+file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6
+September 1990
+@Author Biosym Technologies, Inc.
+@Date 13-December-90
+
+#reference 2
+Lone pair lp had incorrect mass of 0.001097.
+Bond increment for n2 cp had the wrong sign.
+@Author Jon Hurley
+@Date 13-December-90
+
+#reference 3
+Adding bond increments for ct, nt bonded to reasonable atoms.
+Adding bond increments for c5-o in furan
+Adding bond increments for c5-s in thiofuran
+In all cases using MOPAC charges as a guide, coupled with preexisting
+bond increments in CVFF which leave little flexibility.
+@Author Paul Saxe
+@Date 13-December-90
+
+#reference 4
+Parameters derived from diatomic bond length and stretching data from
+Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van
+Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and
+Physics, 54th Edition, 1973-1974.
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 5
+Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym.
+The angle parameter force constants are only approximate. Note that
+CVFF has zero torsion parameters defined for these interactions, since
+they are linear. The zero forces the torsion to be skipped, which is
+needed since linear torsions are not well defined.
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 6
+Parameters for thiophene type sulfur derived by Kit Lau, Biosym.
+These parameters replace those in reference 3, which used c5 and s as
+the atoms types.
+@Author Kit Lau
+@Date 28-February-91
+
+#reference 7
+Parameters for thioketone type sulfur derived by Kit Lau, Biosym,
+partly derived from parameters given in S. Dasgupta and W. A. Goddard
+III, J. Chem. Phys. 90, 7207 (1989).
+@Author Kit Lau
+@Date 28-February-91
+
+#reference 8
+Changing parameters so that O in aromatic rings, e.g. furan, is "op"
+rather than "o". The parameters are not yet complete in this version
+and must be worked on in the future.
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 9
+Argon nonbond parameters from 
+D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant
+temperature and constant pressure ensembles in molecular dynamics
+simulations of atomic liquids", Molecular Physics, 51, 1243 (1984).
+@Author Paul Saxe
+@Date 28-February-91
+
+#reference 10
+Adding two bond increments: c5-n in analogy to cp-n, and c'-op the
+same as c'-o so that the charges can be assigned as the were in the
+past before some "o"'s became "op"'s. These increments are approximate.
+@Author Paul Saxe
+@Date 12-March-91
+
+#reference 11
+Adding zero increments for c' - c5 or cs bonds.
+@Author Paul Saxe
+@Date 19-March-91
+
+#reference 12
+Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to
+zero because it is linear.
+@Author Paul Saxe
+@Date 17-July-91
+
+#reference 13
+Changing the form of the out-of-plane automatic parameters to reflect
+the documentation.
+@Author Jon Hurley
+@Date 15-Oct-91
+
+#reference 14
+Adding in three new atom types: pz, oz and sz for catalysis to server
+as stubs for user modification. Currently there are simply parameters
+for silicate, copied directly from previous si and o parameters.
+@Author Paul Saxe
+@Date 07-Nov-91
+
+#reference 15
+Adding a  torsion parametr, cp cp o c = 1.8  so that the rotation barrier
+around bond cp-o in anisole  matches the experimental value ~3.0kcal/mole
+and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0
+@Author Shenghua Shi
+@Date 28-Feb-92
+
+#reference 16
+Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91)
+@Author Shenghua Shi
+@Date 3-March-92
+
+#reference 17
+Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0, 
+to fit the ab initio results (from polymer).
+@Author Shenghua Shi
+@Date   16-March-92
+
+#reference 18
+Automatic parameter assignment included                                  
+@Author Shenghua Shi
+@Date   18-August-92
+
+#reference 19
+For conjugated systems                                                   
+@Author Shenghua Shi
+@Date   18-August-92
+
+#reference 20
+Atom type for Calcium ion - Ca++ has been changed to ca+                                                  
+@Author Shenghua Shi
+@Date   31-August-92
+
+#reference 21
+Atom type c" has been changed to c*                                                  
+@Author Shenghua Shi
+@Date   19-October-92
+
+#reference 22
+Atom type no for nitros has been added                                                    
+@Author Tom Thacher 
+@Date   19-October-93
+
+#reference 23
+The following atom types have been added
+sz,oz,az,pz,ga,ge,tioc,titd,li+,na+,k+,rb+,cs+,
+mg2+,ca2+,ba2+,cu2+,cl-,br-,i-,and so4
+@Author Behnam Vessal
+@Date   26-August-94
+
+#reference 24
+The following atom types have been added
+sy,oy,ay,nac+,mg2c,fe2c, and hocl
+@Author Behnam Vessal
+@Date   14-November-94
+
+#reference 25
+The following atom types have been added
+mn4c,mn3c,co2c,ni2c, and lic+
+@Author Behnam Vessal
+@Date   14-November-94
+
+#reference 26
+The following atom types have been added
+f-
+@Author Behnam Vessal
+@Date   3-March-95
+
+#reference 27
+The following atom types have been added
+pd2+
+@Author Behnam Vessal
+@Date   7-March-95
+
+#reference 33
+The following atom types have been added
+beoh
+@Author Behnam Vessal
+@Date  24-March-95
+
+#reference 34
+The following atom types have been added
+py,vy,ayt
+@Author Behnam Vessal
+@Date  9-May-95
+
+#reference 35
+The following atom types have been added
+ti4c,ca2c,sr2c
+@Author Behnam Vessal
+@Date 12-May-95
+
+#reference 36
+The following atom types have been added
+so4y,nh4+,cly-
+@Author Behnam Vessal
+@Date 18-May-95
+
+#end
diff --git a/tools/msi2lmp/biosym_frc_files/pcff.frc b/tools/msi2lmp/biosym_frc_files/pcff.frc
new file mode 100644
index 0000000000..6ef294eb18
--- /dev/null
+++ b/tools/msi2lmp/biosym_frc_files/pcff.frc
@@ -0,0 +1,5581 @@
+!BIOSYM forcefield 1
+
+#version	pcff.frc	1.0	1-July-91
+#version	pcff.frc	2.0	1-March-92
+#version	pcff.frc	2.1	1-October-93
+#version	pcff.frc	2.2	1-November-94
+#version	pcff.frc	3.0	1-March-95
+#version	pcff.frc	3.1	1-April-96
+
+#define cff91
+
+
+!Ver Ref		Function	     Label
+!--- ---    ------------------------------   ------
+ 1.0  1     atom_types                       cff91
+ 1.0  1     equivalence                      cff91
+ 2.0  1     auto_equivalence                 cff91_auto
+ 2.0  1     bond_increments                  cff91_auto
+ 2.0  1     quadratic_bond                   cff91_auto
+ 1.0  1     quartic_bond                     cff91
+ 2.0  1     quadratic_angle                  cff91_auto
+ 1.0  1     quartic_angle                    cff91
+ 2.0  1     torsion_1                        cff91_auto
+ 1.0  1     torsion_3                        cff91
+ 2.0  2     wilson_out_of_plane              cff91  cff91_auto
+ 2.0  1     nonbond(9-6)                     cff91
+ 1.0  1     bond-bond                        cff91
+ 1.0  1     bond-bond_1_3                    cff91
+ 1.0  1     bond-angle                       cff91
+ 1.0  1     angle-angle                      cff91
+ 1.0  1     end_bond-torsion_3               cff91
+ 1.0  1     middle_bond-torsion_3            cff91
+ 1.0  1     angle-torsion_3                  cff91
+ 1.0  1     angle-angle-torsion_1            cff91
+ 1.0  1     torsion-torsion_1                cff91
+
+
+#atom_types           cff91
+
+> Atom type definitions for any variant of cff91
+> Masses from CRC 1973/74 pages B-250.
+
+!Ver Ref  Type     Mass      Element   connection   Comment
+!--- ---  -----  ----------  -------   ----------   ---------------------------
+ 2.1 11   Ag     107.86800     Ag          0        Silver metal
+ 2.1 11   Al      26.98200     Al          0        Aluminium metal
+ 2.1 11   Au     196.96700     Au          0        Gold metal
+ 1.0  1   Br      79.90900     Br          1        bromine ion
+ 1.0  1   Cl      35.45300     Cl          1        chlorine ion
+ 2.1 11   Cr      51.99600     Cr          0        Chromium metal
+ 2.1 11   Cu      63.54600     Cu          0        Copper metal
+ 2.1 11   Fe      55.84700     Fe          0        Iron metal
+ 2.1 11   K       39.10200      K          0        Potassium metal
+ 2.1 11   Li       6.94000     Li          0        Lithium metal
+ 2.1 11   Mo      95.94000     Mo          0        Molybdenum metal
+ 2.1 11   Na      22.99000     Na          0        Sodium metal
+ 2.1 11   Ni      58.71000     Ni          0        Nickel metal
+ 2.1 11   Pb     207.20000     Pb          0        Lead metal
+ 2.1 11   Pd     106.40000     Pd          0        Palladium metal
+ 2.1 11   Pt     195.09000     Pt          0        Platinum metal
+ 2.1 11   Sn     118.69000     Sn          0        Tin metal
+ 2.1 11   W      183.85000      W          0        Tungsten metal
+ 2.1  8   ar      39.94400     Ar          0        Argon
+ 3.0 10   az      26.98200     Al          4        aluminium atom in zeolites
+ 1.0  1   br      79.90900     Br          1        bromine atom
+ 1.0  1   c       12.01115      C          4        generic SP3 carbon
+ 1.0  1   c+      12.01115      C          3        C in guanidinium group
+ 1.0  1   c-      12.01115      C          3        C in charged carboxylate
+ 1.0  1   c1      12.01115      C          4        sp3 carbon with 1 H 3 heavies
+ 1.0  1   c2      12.01115      C          4        sp3 carbon with 2 H's, 2 Heavy's
+ 1.0  1   c3      12.01115      C          4        sp3 carbon with 3 hHs 1 heavy
+ 1.0  1   c3h     12.01115      C          4        sp3 carbon in 3-membered ring with hydrogens
+ 1.0  1   c3m     12.01115      C          4        sp3 carbon in 3-membered ring
+ 1.0  1   c4h     12.01115      C          4        sp3 carbon in 4-membered ring with hydrogens
+ 1.0  1   c4m     12.01115      C          4        sp3 carbon in 4-membered ring
+ 1.0  1   c5      12.01115      C          3        sp2 aromatic carbon in 5-membered ring
+ 1.0  1   c=      12.01115      C          3        non aromatic end doubly bonded carbon
+ 1.0  1   c=1     12.01115      C          3        non aromatic, next to end doubly bonded carbon
+ 1.0  1   c=2     12.01115      C          3        non aromatic doubly bonded carbon
+ 2.1  8   c_0     12.01115      C          3        carbonyl carbon of aldehydes, ketones
+ 2.1  8   c_1     12.01115      C          3        carbonyl carbon of acid, ester, amide 
+ 2.1  8   c_2     12.01100      C          3        carbonyl carbon of carbamate, urea
+ 1.0  1   c_a     12.01115      C          4        general amino acid alpha carbon (sp3)
+ 1.0  1   ca+     40.08000     Ca          1        calcium ion  
+ 1.0  1   cg      12.01115      C          4        sp3 alpha carbon in glycine
+ 1.0  1   ci      12.01115      C          3        sp2 aromatic carbon in charged imidazole ring (His+)
+ 1.0  1   cl      35.45300     Cl          1        chlorine atom
+ 1.0  1   co      12.01115      C          4        sp3 carbon in acetals
+ 1.0  1   coh     12.01115      C          4        sp3 carbon in acetals with hydrogen
+ 1.0  1   cp      12.01115      C          3        sp2 aromatic carbon
+ 1.0  1   cr      12.01115      C          3        C in neutral arginine
+ 1.0  1   cs      12.01115      C          3        sp2 aromatic carbon in 5 membered ring next to S
+ 1.0  1   ct      12.01115      C          2        sp carbon involved in a triple bond
+ 2.0  5   cz      12.01100      C          3        carbonyl carbon of carbonate
+ 1.0  1   dw       2.01400      D          1        deuterium in heivy water    
+ 2.1  8   f       18.99840      F          1        fluorine  atom  
+ 1.0  1   h        1.00797      H          1        generic hydrogen bound to C, Si,or H    
+ 1.0  1   h*       1.00797      H          1        hydrogen bonded to nitrogen, Oxygen
+ 1.0  1   h+       1.00797      H          1        charged hydrogen in cations
+ 3.0 10   hb       1.00782      H          1        hydrogen atom in bridging hydroxyl group
+ 1.0  1   hc       1.00797      H          1        hydrogen bonded to carbon  
+ 2.1  8   he       4.00300     He          0        Helium                      
+ 1.0  1   hi       1.00797      H          1        Hydrogen in charged imidazole ring
+ 1.0  1   hn       1.00797      H          1        hydrogen bonded to nitrogen 
+ 2.1  8   hn2      1.00800      H          1        amino hydrogen
+ 1.0  1   ho       1.00797      H          1        hydrogen bonded to oxygen
+ 2.1  8   ho2      1.00800      H          1        hydroxyl hydrogen 
+ 3.0 10   hoa      1.00782      H          1        hydrogen atom in terminal hydroxyl group on aluminium
+ 3.0 10   hos      1.00782      H          1        hydrogen atom in terminal hydroxyl group on silicon
+ 1.0  1   hp       1.00797      H          1        hydrogen bonded to phosphorus 
+ 1.0  1   hs       1.00797      H          1        hydrogen bonded to sulfur  
+ 2.2  9   hsi      1.00800      H          1        silane hydrogen
+ 1.0  1   hw       1.00797      H          1        hydrogen in water
+ 1.0  1   i      126.90440      I          1        iodine atom
+ 2.1  8   kr      83.80000     Kr          0        Krypton
+ 1.0  1   n       14.00670      N          3        generic sp2 nitrogen (in amids))
+ 1.0  1   n+      14.00670      N          4        sp3 nitrogen in protonated amines
+ 1.0  1   n1      14.00670      N          3        sp2 nitrogen in charged arginine
+ 1.0  1   n2      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 
+ 1.0  1   n3m     14.00670      N          3        sp3 nitrogen in 3- membered ring
+ 1.0  1   n3n     14.00670      N          3        sp2 nitrogen in 3- membered ring
+ 1.0  1   n4      14.00670      N          4        sp3 nitrogen in protonated amines
+ 1.0  1   n4m     14.00670      N          3        sp3 nitrogen in 4- membered ring
+ 1.0  1   n4n     14.00670      N          3        sp2 nitrogen in 4- membered ring
+ 1.0  1   n=      14.00670      N          2        non aromatic end doubly bonded nitrogen
+ 1.0  1   n=1     14.00670      N          2        non aromatic, next to end doubly bonded carbon
+ 1.0  1   n=2     14.00670      N          2        non aromatic doubly bonded nitrogen            
+ 1.0  1   n_2     14.01000      N          3        nitrogen of urethane
+ 1.0  1   na      14.00670      N          3        sp3 nitrogen in amines
+ 1.0  1   nb      14.00670      N          3        sp2 nitrogen in aromatic amines
+ 2.1  8   ne      20.18300     Ne          0        Neon 
+ 1.0  1   nh      14.00670      N          3        sp2 nitrogen in 5 or 6 membered ring
+ 1.0  1   nh+     14.00670      N          3        protonated nitrogen in 6 membered ring
+ 1.0  1   nho     14.00670      N          3        sp2 nitrogen in 6 membered ring next to a carbonyl 
+ 1.0  1   ni      14.00670      N          3        nitrogen in charged imidazole ring
+ 1.0  1   nn      14.00670      N          3        sp2 nitrogen in aromatic amines
+ 1.0  1   np      14.00670      N          2        sp2 nitrogen in 5- or 6- membered ring
+ 1.0  1   npc     14.00670      N          3        sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
+ 1.0  1   nr      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
+ 1.0  1   nt      14.00670      N          1        sp nitrogen involved in a triple bond
+ 1.0  1   nz      14.00670      N          1        sp3 nitrogen bonded to two atoms
+ 1.0  1   o       15.99940      O          2        generic SP3 oxygen
+ 1.0  1   o*      15.99940      O          2        oxygen in water
+ 1.0  1   o-      15.99940      O          1        partial double oxygen  
+ 1.0  1   o3e     15.99940      O          2        sp3 oxygen  in three membered ring
+ 1.0  1   o4e     15.99940      O          2        sp3 oxygen  in  four  membered ring
+ 2.1  8   o=      15.99940      O          1        oxygen double bonded to O, C, S, N, P
+ 2.1  8   o_1     15.99940      O          1        oxygen in carbonyl group
+ 2.1  8   o_2     15.99940      O          2        ester oxygen
+ 3.0 10   oah     15.99491      O          2        oxygen atom in terminal hydroxyl group on aluminium
+ 3.0 10   oas     15.99491      O          2        oxygen atom between aluminium and silicon
+ 3.0 10   ob      15.99491      O          3        oxygen atom in bridging hydroxyl group
+ 1.0  1   oc      15.99940      O          2        sp3 oxygen  in ether or acetals
+ 1.0  1   oe      15.99940      O          2        sp3 oxygen  in ester
+ 1.0  1   oh      15.99940      O          2        oxygen bonded to hydrogen
+ 2.0  5   oo      15.99940      O          1        oxygen in carbonyl group, carbonate only
+ 1.0  1   op      15.99940      O          2        sp2 aromatic in 5 membered ring 
+ 3.0 10   osh     15.99491      O          2        oxygen atom in terminal hydroxyl group on silicon
+ 1.0  1   osi     16.00000      O          2        siloxane oxygen
+ 3.0 10   oss     15.99491      O          2        oxygen atom betweem two silicons
+ 2.0  5   oz      15.99940      O          2        ester oxygen in carbonate
+ 1.0  1   p       30.97380      P          4        general phosphorous atom
+ 1.0  1   p=      30.97380      P          5        phosphazene phosphorous atom
+ 1.0  1   s       32.06400      S          2        sp3 sulfur
+ 1.0  1   s'      32.06400      S          1        S in thioketone group
+ 1.0  1   s-      32.06400      S          1        partial double sulfur 
+ 1.0  1   s1      32.06400      S          2        sp3 sulfur involved in (S-S) group of disulfides
+ 1.0  1   s3e     32.06400      S          2        sulfur  in three membered ring
+ 1.0  1   s4e     32.06400      S          2        sulfur  in four membered ring
+ 1.0  1   sc      32.06400      S          2        sp3 sulfur in methionines (C-S-C) group
+ 1.0  1   sf      32.06400      S          1        S in sulfonate group
+ 1.0  1   sh      32.06400      S          2        sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) 
+ 1.0  1   si      28.08600     Si          4        silicon atom
+ 1.0  1   sio     28.08600     Si          4        siloxane silicon
+ 1.0  1   sp      32.06400      S          2        sulfur in an aromatic ring (e.g. thiophene)
+ 3.0 10   sz      28.08600     Si          4        silicon atom in zeolites
+ 2.1  8   xe     131.30000     Xe          0        Xenon   
+
+
+#equivalence          cff91
+
+!                      Equivalences
+!       ------------------------------------------
+!Ver Ref  Type   NonB   Bond   Angle  Torsion  OOP
+!--- ---  -----  -----  -----  -----  -------  -----
+ 2.1 11   Ag     Ag     Ag     Ag     Ag       Ag   
+ 2.1 11   Al     Al     Al     Al     Al       Al   
+ 2.1 11   Au     Au     Au     Au     Au       Au   
+ 1.0  1   Br     Br     Br     Br     Br       Br   
+ 1.0  1   Cl     Cl     Cl     Cl     Cl       Cl   
+ 2.1 11   Cr     Cr     Cr     Cr     Cr       Cr   
+ 2.1 11   Cu     Cu     Cu     Cu     Cu       Cu   
+ 2.1 11   Fe     Fe     Fe     Fe     Fe       Fe   
+ 2.1 11   K      K      K      K      K        K    
+ 2.1 11   Li     Li     Li     Li     Li       Li   
+ 2.1 11   Mo     Mo     Mo     Mo     Mo       Mo   
+ 2.1 11   Na     Na     Na     Na     Na       Na   
+ 1.0  1   Na     Na     Na     Na     Na       Na   
+ 2.1 11   Ni     Ni     Ni     Ni     Ni       Ni   
+ 2.1 11   Pb     Pb     Pb     Pb     Pb       Pb   
+ 2.1 11   Pd     Pd     Pd     Pd     Pd       Pd   
+ 2.1 11   Pt     Pt     Pt     Pt     Pt       Pt   
+ 2.1 11   Sn     Sn     Sn     Sn     Sn       Sn   
+ 2.1 11   W      W      W      W      W        W    
+ 2.1  8   ar     ar     ar     ar     ar       ar   
+ 3.0 10   az     az     az     az     az       az   
+ 1.0  1   br     br     br     br     br       br   
+ 1.0  1   c      c      c      c      c        c    
+ 1.0  1   c+     c+     c+     c+     c+       c+   
+ 1.0  1   c-     c-     c-     c-     c-       c-   
+ 1.0  1   c1     c      c      c      c        c    
+ 1.0  1   c2     c      c      c      c        c    
+ 1.0  1   c3     c      c      c      c        c    
+ 1.0  1   c3h    c      c      c      c        c    
+ 1.0  1   c3m    c      c      c      c        c    
+ 1.0  1   c4h    c      c      c      c        c    
+ 1.0  1   c4m    c      c      c      c        c    
+ 1.0  1   c5     cp     cp     cp     cp       cp   
+ 1.0  1   c=     c=     c=     c=     c=       c=   
+ 1.0  1   c=1    c=     c=1    c=     c=1      c=   
+ 1.0  1   c=2    c=     c=2    c=     c=2      c=   
+ 1.0  1   c_0    c_0    c_0    c_0    c_0      c_0  
+ 1.0  1   c_1    c_1    c_1    c_1    c_1      c_1  
+ 1.0  1   c_2    c_2    c_2    c_2    c_2      c_2  
+ 1.0  1   c_a    c      c      c      c        c    
+ 1.0  1   ca+    ca+    ca+    ca+    ca+      ca+  
+ 1.0  1   cg     c      c      c      c        c    
+ 1.0  1   ci     cp     cp     cp     cp       cp   
+ 1.0  1   cl     cl     cl     cl     cl       cl   
+ 1.0  1   co     c      c      c      c        c    
+ 1.0  1   coh    c      c      c      c        c    
+ 1.0  1   cp     cp     cp     cp     cp       cp   
+ 1.0  1   cr     cr     cr     cr     cr       cr   
+ 1.0  1   cs     cp     cp     cp     cp       cp   
+ 1.0  1   ct     ct     ct     ct     ct       ct   
+ 2.0  5   cz     cz     cz     cz     cz       cz   
+ 1.0  1   dw     h*     h*     h*     h*       h*   
+ 1.0  1   f      f      f      f      f        f    
+ 1.0  1   h      h      h      h      h        h    
+ 1.0  1   h*     h*     h*     h*     h*       h*   
+ 1.0  1   h+     h+     h+     h+     h+       h+   
+ 3.0 10   hb     hb     hb     hb     hb       hb   
+ 1.0  1   hc     h      h      h      h        h    
+ 2.1  8   he     he     he     he     he       he   
+ 1.0  1   hi     h*     hi     h*     h*       h*   
+ 1.0  1   hn     h*     h*     h*     h*       h*   
+ 1.0  1   hn2    hn2    hn2    hn2    hn2      hn2  
+ 1.0  1   ho     h*     h*     h*     h*       h*   
+ 1.0  1   ho2    ho2    ho2    ho2    ho2      ho2  
+ 3.0 10   hoa    hoa    hoa    hoa    hoa      hoa  
+ 3.0 10   hos    hos    hos    hos    hos      hos  
+ 1.0  1   hp     h      h      h      h        h    
+ 1.0  1   hs     h      h      h      h        h    
+ 2.0  1   hsi    hsi    h      h      h        h    
+ 1.0  1   hw     h*     h*     h*     h*       h*   
+ 1.0  1   i      i      i      i      i        i    
+ 2.1  8   kr     kr     kr     kr     kr       kr   
+ 1.0  1   n      n      n      n      n        n    
+ 1.0  1   n+     n+     n+     n+     n+       n+   
+ 1.0  1   n1     nr     nr     nr     nr       nr   
+ 1.0  1   n2     nr     nr     nr     nr       nr   
+ 1.0  1   n3m    na     na     na     na       na   
+ 1.0  1   n3n    n      n      n      n        n    
+ 1.0  1   n4     n+     n+     n+     n+       n+   
+ 1.0  1   n4m    na     na     na     na       na   
+ 1.0  1   n4n    n      n      n      n        n    
+ 1.0  1   n=     n=     n=     n=     n=       n=   
+ 1.0  1   n=1    n=     n=1    n=     n=1      n=   
+ 1.0  1   n=2    n=     n=2    n=     n=2      n=   
+ 1.0  1   n_2    n_2    n_2    n_2    n_2      n_2  
+ 1.0  1   na     na     na     na     na       na   
+ 1.0  1   nb     nn     nn     nn     nn       nn   
+ 2.1  8   ne     ne     ne     ne     ne       ne   
+ 1.0  1   nh     nh     nh     nh     nh       nh   
+ 1.0  1   nh+    nh     nh+    nh     nh       nh   
+ 1.0  1   nho    nh     nh     nh     nh       nh   
+ 1.0  1   ni     nh     nh     nh     nh       nh   
+ 1.0  1   nn     nn     nn     nn     nn       nn   
+ 1.0  1   np     np     np     np     np       np   
+ 1.0  1   npc    nh     nh     nh     nh       nh   
+ 1.0  1   nr     nr     nr     nr     nr       nr   
+ 1.0  1   nt     nt     nt     nt     nt       nt   
+ 1.0  1   nz     nz     nz     nz     nz       nz   
+ 1.0  1   o      o      o      o      o        o    
+ 1.0  1   o*     o*     o*     o*     o*       o*   
+ 1.0  1   o-     o-     o-     o-     o-       o-   
+ 1.0  1   o3e    o      o      o      o        o    
+ 1.0  1   o4e    o      o      o      o        o    
+ 1.0  1   o=     o=     o=     o-     o-       o-   
+ 1.0  1   o_1    o_1    o_1    o_1    o_1      o_1  
+ 1.0  1   o_2    o_2    o_2    o_2    o_2      o_2  
+ 3.0 10   oah    oah    oah    oah    oah      oah  
+ 3.0 10   oas    oas    oas    oas    oas      oas  
+ 3.0 10   ob     ob     ob     ob     ob       ob   
+ 1.0  1   oc     o      o      o      o        o    
+ 1.0  1   oe     o      o      o      o        o    
+ 1.0  1   oh     o      o      o      o        o    
+ 2.0  5   oo     oo     oo     oo     oo       oo   
+ 1.0  1   op     op     op     op     op       op   
+ 3.0 10   osh    osh    osh    osh    osh      osh  
+ 1.0  1   osi    osi    osi    osi    osi      osi  
+ 3.0 10   oss    oss    oss    oss    oss      oss  
+ 2.0  5   oz     oz     oz     oz     oz       oz   
+ 1.0  1   p      p      p      p      p        p    
+ 1.0  1   p=     p=     p=     p=     p=       p=   
+ 1.0  1   s      s      s      s      s        s    
+ 1.0  1   s'     s'     s'     s'     s'       s'   
+ 1.0  1   s-     sp     sp     sp     sp       sp   
+ 1.0  1   s1     s      s      s      s        s    
+ 1.0  1   s3e    s      s      s      s        s    
+ 1.0  1   s4e    s      s      s      s        s    
+ 1.0  1   sc     s      s      s      s        s    
+ 1.0  1   sf     s'     s'     s'     s'       s'   
+ 1.0  1   sh     s      s      s      s        s    
+ 1.0  1   si     si     si     si     si       si   
+ 1.0  1   sio    sio    sio    sio    sio      sio  
+ 1.0  1   sp     sp     sp     sp     sp       sp   
+ 3.0 10   sz     sz     sz     sz     sz       sz   
+ 2.1  8   xe     xe     xe     xe     xe       xe   
+
+
+#auto_equivalence     cff91_auto
+
+!                      Equivalences
+!       ------------------------------------------
+!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
+!                       Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
+!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
+ 2.0  1     Br    Br   Br     Br_   Br_        Br_       Br_       Br_          Br_      Br_  
+ 2.0  1     Cl    Cl   Cl     Cl_   Cl_        Cl_       Cl_       Cl_          Cl_      Cl_  
+ 2.0  1     Na    Na   Na     Na_   Na_        Na_       Na_       Na_          Na_      Na_  
+ 2.1  8     ar    ar   ar     ar_   ar_        ar_       ar_       ar_          ar_      ar_  
+ 2.0  1     br    br   br     br_   br_        br_       br_       br_          br_      br_  
+ 2.0  1     c     c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     c+    c+   c+     cr_   c_         c'_       c_        c+_          c_       c'_  
+ 2.0  1     c-    c-   c-     c'_   c_         c'_       c_        c'_          c_       c'_  
+ 2.0  1     c1    c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     c2    c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     c3    c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     c3h   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
+ 2.0  1     c3m   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
+ 2.0  1     c4h   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
+ 2.0  1     c4m   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
+ 2.0  1     c5    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
+ 2.0  1     c=    c=   c=     c=_3  c_         c=_       c_        c=_3         c_       c=_  
+ 2.0  1     c=1   c=   c=     c=_1  c_         c=_       c_        c=_1         c_       c=_  
+ 2.0  1     c=2   c=   c=     c=_2  c_         c=_       c_        c=_2         c_       c=_  
+ 2.0  1     c_0   c_0  c_0    c'_   c_         c'_       c_        c'_          c_       c'_  
+ 2.0  1     c_1   c_1  c_1    c'_   c_         c'_       c_        c'_          c_       c'_  
+ 2.0  1     c_2   c_2  c_2    c'_   c_         c'_       c_        c'_          c_       c'_  
+ 2.0  1     c_a   c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     ca+   ca+  ca+    ca_   ca_        ca_       ca_       ca_          ca_      ca_  
+ 2.0  1     cg    c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     ci    cp   ci     ci_   c_         cp_       c_        cp_          c_       cp_  
+ 2.0  1     cl    cl   cl     cl_   cl_        cl_       c_        cl_          cl_      cl_  
+ 2.0  1     co    c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     coh   c    c      c_    c_         c_        c_        c_           c_       c_   
+ 2.0  1     cp    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
+ 2.0  1     cr    cr   cr     cr_   c_         c'_       c_        c=_3         c_       c'_  
+ 2.0  1     cs    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
+ 2.0  1     ct    ct   ct     ct_   c_         ct_       c_        ct_          c_       ct_  
+ 2.0  5     cz    cz   cz     c'_   c_         c'_       c_        c'_          c_       c'_  
+ 2.0  1     dw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     f     f    f      f_    f_         f_        f_        f_           f_       f_   
+ 2.0  1     h     h    h      h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     h*    h*   h*     h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     h+    h+   h+     h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     hc    h    h      h_    h_         h_        h_        h_           h_       h_   
+ 2.1  8     he    he   he     he_   he_        he_       he_       he_          he_      he_  
+ 2.0  1     hi    h*   hi     h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     hn    h*   h*     h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     hn2   hn2  hn2    h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     ho    h*   h*     h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     ho2   ho2  ho2    h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     hp    h    h      h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     hs    h    h      h_    h_         h_        h_        h_           h_       h_   
+ 2.2  9     hsi   hsi  hsi    h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     hw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
+ 2.0  1     i     i    i      i_    i_         i_        i_        i_           i_       i_   
+ 2.1  8     kr    kr   kr     kr_   kr_        kr_       kr_       kr_          kr_      kr_  
+ 2.0  1     n     n    n      n_    n_         n_        n_        n_           n_       n_   
+ 2.0  1     n+    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
+ 2.0  1     n1    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
+ 2.0  1     n2    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
+ 2.0  1     n3m   na   na     n3m_  n3m_       n3m_      n_        na_          n_       na_  
+ 2.0  1     n3n   n    n      n3m_  n3m_       n3m_      n_        n3n_         n_       n_   
+ 2.0  1     n4    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
+ 2.0  1     n4m   na   na     n4m_  n4m_       n4m_      n_        na_          n_       na_  
+ 2.0  1     n4n   n    n      n4m_  n4m_       n4m_      n_        n_           n_       n_   
+ 2.0  1     n=    n=   n=     n=_3  n_         n_        n_        n=_3         n_       n=_  
+ 2.0  1     n=1   n=   n=     n=_1  n_         n_        n_        n=_1         n_       n=_  
+ 2.0  1     n=2   n=   n=     n=_2  n_         n_        n_        n=_2         n_       n=_  
+ 2.0  1     n_2   n_2  n_2    n_    n_         n_        n_        n=_2         n_       n=_  
+ 2.0  1     na    na   na     na_   n_         na_       n_        na_          n_       na_  
+ 2.0  1     nb    nn   nn     np_   n_         n_        n_        n_           n_       n_   
+ 2.1  8     ne    ne   ne     ne_   ne_        ne_       ne_       ne_          ne_      ne_  
+ 2.0  1     nh    nh   nh     np_   n_         np_       n_        np_          n_       np_  
+ 2.0  1     nh+   nh   nh+    np_   n_         np_       n_        np_          n_       np_  
+ 2.0  1     nho   nh   nh     np_   n_         np_       n_        np_          n_       np_  
+ 2.0  1     ni    nh   nh     ni_   n_         np_       n_        np_          n_       np_  
+ 2.0  1     nn    nn   nn     na_   n_         n_        n_        n_           n_       n_   
+ 2.0  1     np    np   np     np_   n_         np_       n_        np_          n_       np_  
+ 2.0  1     npc   nh   nh     np_   n_         np_       n_        np_          n_       np_  
+ 2.0  1     nr    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
+ 2.0  1     nt    nt   nt     nt_   n_         nt_       n_        nt_          n_       nt_  
+ 2.0  1     nz    nz   nz     nz_   n_         nz_       n_        nz_          n_       nz_  
+ 2.0  1     o     o    o      o_    o_         o_        o_        o_           o_       o_   
+ 2.0  1     o*    o*   o*     o_    o_         o*_       o_        o_           o_       o_   
+ 2.0  1     o-    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
+ 2.0  1     o3e   o    o      o3e_  o3e_       o3e_      o_        o_           o_       o_   
+ 2.0  1     o4e   o    o      o4e_  o4e_       o4e_      o_        o_           o_       o_   
+ 2.0  1     o=    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
+ 2.0  1     o_1   o_1  o_1    o'_   o'_        o'_       o_        o'_          o_       o'_  
+ 2.0  1     o_2   o_2  o_2    o'_   o'_        o'_       o_        o'_          o_       o'_  
+ 2.0  1     oc    o    o      o_    o_         o_        o_        o_           o_       o_   
+ 2.0  1     oe    o    o      o_    o_         o_        o_        o_           o_       o_   
+ 2.0  1     oh    o    o      o_    o_         o_        o_        o_           o_       o_   
+ 2.0  5     oo    oo   oo     o'_   o'_        o'_       o_        o'_          o_       o'_  
+ 2.0  1     op    op   op     op_   o_         op_       o_        o_           o_       op_  
+ 2.0  1     osi   osi  osi    o_    o_         o_        o_        o_           o_       o_   
+ 2.0  5     oz    oz   oz     o'_   o'_        o'_       o_        o'_          o_       o'_  
+ 2.0  1     p     p    p      p_    p_         p_        p_        p_           p_       p_   
+ 2.0  1     p=    p=   p=     p_    p_         p_        p_        p_           p_       p_   
+ 2.0  1     s     s    s      s_    s_         s_        s_        s_           s_       s_   
+ 2.0  1     s'    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
+ 2.0  1     s-    s    s-     s-_   s'_        s'_       s_        s'_          s_       s'_  
+ 2.0  1     s1    s    s      s_    s_         s_        s_        s_           s_       s_   
+ 2.0  1     s3e   s    s      s3e_  s3e_       s3e_      s_        s_           s_       s_   
+ 2.0  1     s4e   s    s      s4e_  s4e_       s4e_      s_        s_           s_       s_   
+ 2.0  1     sc    s    s      s_    s_         s_        s_        s_           s_       s_   
+ 2.0  1     sf    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
+ 2.0  1     sh    s    s      s_    s_         s_        s_        s_           s_       s_   
+ 2.0  1     si    si   si     si_   si_        si_       si_       si_          si_      si_  
+ 2.0  1     sio   sio  sio    si_   si_        si_       si_       si_          si_      si_  
+ 2.0  1     sp    sp   sp     sp_   s_         sp_       s_        sp_          s_       sp_  
+ 2.1  8     xe    xe   xe     xe_   xe_        xe_       xe_       xe_          xe_      xe_  
+
+
+#bond_increments      cff91_auto
+
+!Ver Ref    I     J     DeltaIJ   DeltaJI
+!--- ---  ----- -----   -------   -------
+ 2.1 11   Ag    Ag       0.0000   0.0000
+ 2.1 11   Al    Al       0.0000   0.0000
+ 2.1 11   Au    Au       0.0000   0.0000
+ 2.1 11   Cr    Cr       0.0000   0.0000
+ 2.1 11   Cu    Cu       0.0000   0.0000
+ 2.1 11   Fe    Fe       0.0000   0.0000
+ 2.1 11   K     K        0.0000   0.0000
+ 2.1 11   Li    Li       0.0000   0.0000
+ 2.1 11   Mo    Mo       0.0000   0.0000
+ 2.1 11   Na    Na       0.0000   0.0000
+ 2.1 11   Ni    Ni       0.0000   0.0000
+ 2.1 11   Pb    Pb       0.0000   0.0000
+ 2.1 11   Pd    Pd       0.0000   0.0000
+ 2.1 11   Pt    Pt       0.0000   0.0000
+ 2.1 11   Sn    Sn       0.0000   0.0000
+ 2.1 11   W     W        0.0000   0.0000
+ 3.0 10   az    oah      0.3013  -0.3013
+ 3.0 10   az    oas      0.1694  -0.1694
+ 3.0 10   az    ob       0.0284  -0.0284
+ 2.0  2   br    br       0.0000   0.0000
+ 2.1  8   br    c       -0.1600   0.1600
+ 2.0  2   br    c-      -0.0281   0.0281
+ 2.0  3   br    c=      -0.0800   0.0800
+ 2.0  3   br    c=1     -0.0800   0.0800
+ 2.0  3   br    c=2     -0.0800   0.0800
+ 2.0  3   br    c_0     -0.0800   0.0800
+ 2.0  3   br    c_1     -0.0800   0.0800
+ 2.0  2   br    cl       0.0507  -0.0507
+ 2.0  3   br    cp      -0.0800   0.0800
+ 2.0  2   br    ct       0.0173  -0.0173
+ 2.0  2   br    f        0.2099  -0.2099
+ 2.0  2   br    h       -0.1978   0.1978
+ 2.0  2   br    i       -0.0110   0.0110
+ 2.0  2   br    n        0.1422  -0.1422
+ 2.0  2   br    n+       0.2452   0.0048
+ 2.0  2   br    n=       0.1422  -0.1422
+ 2.0  2   br    n=1      0.1422  -0.1422
+ 2.0  2   br    n=2      0.1422  -0.1422
+ 2.0  2   br    na       0.0601  -0.0601
+ 2.0  2   br    nh      -0.0438   0.0438
+ 2.0  2   br    nn       0.1422  -0.1422
+ 2.0  2   br    np       0.1422  -0.1422
+ 2.0  2   br    o        0.0818  -0.0818
+ 2.0  2   br    op       0.3140  -0.3140
+ 2.0  2   br    p       -0.2156   0.2156
+ 2.0  2   br    s       -0.0437   0.0437
+ 2.0  2   br    s'       0.0034  -0.0034
+ 2.0  2   br    si      -0.3273   0.3273
+ 2.0  2   br    sp       0.0034  -0.0034
+ 1.0  1   c     c        0.0000   0.0000
+ 1.0  1   c     c-      -0.2300   0.2300
+ 1.0  1   c     c=       0.0000   0.0000
+ 1.0  1   c     c=1      0.0000   0.0000
+ 1.0  1   c     c=2      0.0000   0.0000
+ 1.0  1   c     c_0      0.0000   0.0000
+ 1.0  1   c     c_1      0.0000   0.0000
+ 2.1  8   c     cl       0.1840  -0.1840
+ 1.0  1   c     cp       0.0000   0.0000
+ 1.0  1   c     cr       0.0000   0.0000
+ 1.0  1   c     ct       0.0400  -0.0400
+ 2.1  8   c     f        0.2500  -0.2500
+ 1.0  1   c     h       -0.0530   0.0530
+ 2.0  2   c     i        0.1120  -0.1120
+ 1.0  1   c     n        0.2108  -0.2108
+ 1.0  1   c     n+       0.4071  -0.1571
+ 1.0  1   c     n=       0.3000  -0.3000
+ 1.0  1   c     n=1      0.3000  -0.3000
+ 1.0  1   c     n=2      0.3000  -0.3000
+ 2.1  7   c     n_2      0.2100  -0.2100
+ 1.0  1   c     na       0.0827  -0.0827
+ 1.0  2   c     nh       0.0610  -0.0610
+ 1.0  2   c     nn       0.2108  -0.2108
+ 1.0  3   c     np       0.1100  -0.1100
+ 1.0  1   c     nr       0.4802  -0.4802
+ 1.0  2   c     nt       0.3640  -0.3640
+ 2.1  8   c     o        0.1330  -0.1330
+ 2.1  6   c     o_2      0.2250  -0.2250
+ 2.0  4   c     oz       0.0500  -0.0500
+ 2.0  2   c     p        0.0110  -0.0110
+ 3.1 12   c     p=      -0.0500   0.0500
+ 1.0  1   c     s        0.0650  -0.0650
+ 2.2  9   c     si      -0.1350   0.1350
+ 2.0  2   c     si      -0.1767   0.1767
+ 1.0  4   c     sio     -0.1000   0.1000
+ 1.0  1   c+    nr       0.2653   0.0680
+ 2.0  2   c-    c-       0.0000   0.0000
+ 2.0  2   c-    c_0      0.1368  -0.1368
+ 2.0  2   c-    c_1      0.1368  -0.1368
+ 2.0  2   c-    cl       0.0747  -0.0747
+ 2.0  2   c-    cp      -0.0424   0.0424
+ 2.0  2   c-    ct       0.0432  -0.0432
+ 2.0  2   c-    f        0.2241  -0.2241
+ 1.0  1   c-    h       -0.0530   0.0530
+ 2.0  2   c-    i        0.0185  -0.0185
+ 2.0  2   c-    n        0.1607  -0.1607
+ 2.0  2   c-    n+       0.2597  -0.0097
+ 2.0  2   c-    n=       0.1607  -0.1607
+ 2.0  2   c-    n=1      0.1607  -0.1607
+ 2.0  2   c-    n=2      0.1607  -0.1607
+ 2.0  2   c-    nh      -0.0176   0.0176
+ 2.0  2   c-    nn       0.1607  -0.1607
+ 2.0  2   c-    np       0.1607  -0.1607
+ 2.0  2   c-    o        0.1012  -0.1012
+ 1.0  1   c-    o-       0.0337  -0.5337
+ 2.0  2   c-    o_1      0.3241  -0.3241
+ 2.0  2   c-    op       0.3241  -0.3241
+ 2.0  2   c-    p       -0.0857   0.0857
+ 2.0  2   c-    s       -0.0087   0.0087
+ 2.0  2   c-    s-      -0.1223  -0.3777
+ 2.0  2   c-    si      -0.2775   0.2775
+ 2.0  1   c=    c=       0.0000   0.0000
+ 2.0  1   c=    c=1      0.0000   0.0000
+ 2.0  1   c=    c=2      0.0000   0.0000
+ 2.0  2   c=    c_0      0.0000   0.0000
+ 2.0  2   c=    c_1      0.0000   0.0000
+ 2.0  3   c=    cl       0.1020  -0.1020
+ 2.0  2   c=    cp       0.0000   0.0000
+ 2.0  2   c=    ct       0.0852  -0.0852
+ 2.0  3   c=    f        0.1300  -0.1300
+ 1.0  1   c=    h       -0.1268   0.1268
+ 2.0  2   c=    i        0.0642  -0.0642
+ 1.0  1   c=    n        0.0000   0.0000
+ 2.0  2   c=    n+       0.2989  -0.0489
+ 2.0  3   c=    n=       0.3000  -0.3000
+ 2.0  3   c=    n=1      0.3000  -0.3000
+ 2.0  3   c=    n=2      0.3000  -0.3000
+ 3.1 12   c=    n_2      0.1000  -0.1000
+ 1.0  1   c=    na       0.0000   0.0000
+ 1.0  1   c=    nh       0.0000   0.0000
+ 2.0  2   c=    nn       0.0000   0.0000
+ 1.0  1   c=    np       0.0000   0.0000
+ 1.0  1   c=    o        0.0265  -0.0265
+ 2.0  2   c=    o_1      0.3583  -0.3583
+ 2.0  2   c=    op       0.3583  -0.3583
+ 2.0  2   c=    p       -0.0380   0.0380
+ 2.0  2   c=    s       -0.0120   0.0120
+ 2.0  2   c=    s'       0.0732  -0.0732
+ 2.0  2   c=    si      -0.2270   0.2270
+ 2.0  2   c=    sp       0.0732  -0.0732
+ 2.0  1   c=1   c=1      0.0000   0.0000
+ 2.0  1   c=1   c=2      0.0000   0.0000
+ 2.0  2   c=1   c_0      0.0000   0.0000
+ 2.0  2   c=1   c_1      0.0000   0.0000
+ 2.0  3   c=1   cl       0.1020  -0.1020
+ 2.0  2   c=1   cp       0.0000   0.0000
+ 2.0  2   c=1   ct       0.0852  -0.0852
+ 2.0  3   c=1   f        0.1300  -0.1300
+ 1.0  1   c=1   h       -0.1268   0.1268
+ 2.0  2   c=1   i        0.0642  -0.0642
+ 1.0  1   c=1   n        0.0000   0.0000
+ 2.0  2   c=1   n+       0.2989  -0.0489
+ 2.0  3   c=1   n=       0.3000  -0.3000
+ 2.0  3   c=1   n=1      0.3000  -0.3000
+ 2.0  3   c=1   n=2      0.3000  -0.3000
+ 1.0  1   c=1   na       0.0000   0.0000
+ 1.0  1   c=1   nh       0.0000   0.0000
+ 2.0  2   c=1   nn       0.0000   0.0000
+ 1.0  1   c=1   np       0.0000   0.0000
+ 1.0  1   c=1   o        0.0265  -0.0265
+ 2.0  2   c=1   o_1      0.3583  -0.3583
+ 2.0  2   c=1   op       0.3583  -0.3583
+ 2.0  2   c=1   p       -0.0380   0.0380
+ 2.0  2   c=1   s       -0.0120   0.0120
+ 2.0  2   c=1   s'       0.0732  -0.0732
+ 2.0  2   c=1   si      -0.2270   0.2270
+ 2.0  2   c=1   sp       0.0732  -0.0732
+ 2.0  1   c=2   c=2      0.0000   0.0000
+ 2.0  2   c=2   c_0      0.0000   0.0000
+ 2.0  2   c=2   c_1      0.0000   0.0000
+ 2.0  3   c=2   cl       0.1020  -0.1020
+ 2.0  2   c=2   cp       0.0000   0.0000
+ 2.0  2   c=2   ct       0.0852  -0.0852
+ 2.0  3   c=2   f        0.1300  -0.1300
+ 1.0  1   c=2   h       -0.1268   0.1268
+ 2.0  2   c=2   i        0.0642  -0.0642
+ 1.0  1   c=2   n        0.0000   0.0000
+ 2.0  2   c=2   n+       0.2989  -0.0489
+ 2.0  3   c=2   n=       0.3000  -0.3000
+ 2.0  3   c=2   n=1      0.3000  -0.3000
+ 2.0  3   c=2   n=2      0.3000  -0.3000
+ 3.1 12   c=2   n_2      0.1000  -0.1000
+ 1.0  1   c=2   na       0.0000   0.0000
+ 1.0  1   c=2   nh       0.0000   0.0000
+ 2.0  2   c=2   nn       0.0000   0.0000
+ 1.0  1   c=2   np       0.0000   0.0000
+ 1.0  1   c=2   o        0.0265  -0.0265
+ 2.1  8   c=2   o=       0.1200  -0.1200
+ 2.0  2   c=2   o_1      0.3583  -0.3583
+ 2.0  2   c=2   op       0.3583  -0.3583
+ 2.0  2   c=2   p       -0.0380   0.0380
+ 2.0  2   c=2   s       -0.0120   0.0120
+ 2.0  2   c=2   s'       0.0732  -0.0732
+ 2.0  2   c=2   si      -0.2270   0.2270
+ 2.0  2   c=2   sp       0.0732  -0.0732
+ 2.0  2   c_0   c_0      0.0000   0.0000
+ 2.0  2   c_0   c_1      0.0000   0.0000
+ 2.0  3   c_0   cl       0.1020  -0.1020
+ 2.0  2   c_0   cp       0.0000   0.0000
+ 2.0  2   c_0   ct      -0.0927   0.0927
+ 2.0  3   c_0   f        0.1300  -0.1300
+ 1.0  1   c_0   h       -0.0456   0.0456
+ 2.0  2   c_0   i       -0.1291   0.1291
+ 1.0  1   c_0   n        0.0000   0.0000
+ 2.0  2   c_0   n+       0.1331   0.1169
+ 2.0  2   c_0   n=       0.0362  -0.0362
+ 2.0  2   c_0   n=1      0.0362  -0.0362
+ 2.0  2   c_0   n=2      0.0362  -0.0362
+ 2.0  2   c_0   nh      -0.1422   0.1422
+ 2.0  2   c_0   nn       0.0362  -0.0362
+ 2.0  2   c_0   np       0.0362  -0.0362
+ 2.0  2   c_0   nt       0.1641  -0.1641
+ 1.0  1   c_0   o        0.0030  -0.0030
+ 1.0  1   c_0   o_1      0.3964  -0.3964
+ 1.0  1   c_0   op       0.0283  -0.0283
+ 2.0  2   c_0   p       -0.2396   0.2396
+ 2.0  2   c_0   s       -0.0140   0.0140
+ 2.0  3   c_0   s'       0.0000   0.0000
+ 2.0  2   c_0   si      -0.4405   0.4405
+ 1.0  1   c_0   sp      -0.0130   0.0130
+ 2.0  2   c_1   c_1      0.0000   0.0000
+ 2.0  3   c_1   cl       0.1020  -0.1020
+ 2.1  6   c_1   cp       0.0180  -0.0180
+ 2.0  2   c_1   cp       0.0000   0.0000
+ 2.0  2   c_1   ct      -0.0927   0.0927
+ 2.0  3   c_1   f        0.1300  -0.1300
+ 1.0  1   c_1   h       -0.0456   0.0456
+ 2.0  2   c_1   i       -0.1291   0.1291
+ 1.0  1   c_1   n        0.0000   0.0000
+ 2.0  2   c_1   n+       0.1331   0.1169
+ 2.0  2   c_1   n=       0.0362  -0.0362
+ 2.0  2   c_1   n=1      0.0362  -0.0362
+ 2.0  2   c_1   n=2      0.0362  -0.0362
+ 2.1  7   c_1   n_2      0.1110  -0.1110
+ 2.0  2   c_1   nh      -0.1422   0.1422
+ 2.0  2   c_1   nn       0.0362  -0.0362
+ 2.0  2   c_1   np       0.0362  -0.0362
+ 2.0  2   c_1   nt       0.1641  -0.1641
+ 1.0  1   c_1   o        0.0030  -0.0030
+ 2.1  6   c_1   o_1      0.5310  -0.5310
+ 2.1  6   c_1   o_2      0.1710  -0.1710
+ 1.0  1   c_1   op       0.0283  -0.0283
+ 2.0  2   c_1   p       -0.2396   0.2396
+ 2.0  2   c_1   s       -0.0140   0.0140
+ 2.0  3   c_1   s'       0.0000   0.0000
+ 2.0  2   c_1   si      -0.4405   0.4405
+ 1.0  1   c_1   sp      -0.0130   0.0130
+ 2.1  7   c_2   n_2      0.1110  -0.1110
+ 2.1  7   c_2   o_1      0.5850  -0.5850
+ 2.1  7   c_2   o_2      0.1890  -0.1890
+ 2.0  2   cl    cl       0.0000   0.0000
+ 2.0  3   cl    cp      -0.1020   0.1020
+ 2.0  2   cl    ct      -0.0319   0.0319
+ 2.0  2   cl    f        0.1589  -0.1589
+ 2.0  2   cl    h       -0.2404   0.2404
+ 2.0  2   cl    i       -0.0623   0.0623
+ 2.0  2   cl    n        0.0897  -0.0897
+ 2.0  2   cl    n+       0.1858   0.0642
+ 2.0  2   cl    n=       0.0897  -0.0897
+ 2.0  2   cl    n=1      0.0897  -0.0897
+ 2.0  2   cl    n=2      0.0897  -0.0897
+ 2.0  2   cl    na       0.0117  -0.0117
+ 2.0  2   cl    nh      -0.0854   0.0854
+ 2.0  2   cl    nn       0.0897  -0.0897
+ 2.0  2   cl    np       0.0897  -0.0897
+ 2.0  2   cl    o        0.0367  -0.0367
+ 2.0  2   cl    op       0.2585  -0.2585
+ 2.0  2   cl    p       -0.2544   0.2544
+ 3.1 12   cl    p=      -0.1200   0.1200
+ 2.0  2   cl    s       -0.0898   0.0898
+ 2.0  2   cl    s'      -0.0457   0.0457
+ 2.0  2   cl    si      -0.3598   0.3598
+ 2.0  2   cl    sp      -0.0457   0.0457
+ 1.0  1   cp    cp       0.0000   0.0000
+ 2.0  2   cp    ct       0.0852  -0.0852
+ 2.0  3   cp    f        0.1300  -0.1300
+ 1.0  1   cp    h       -0.1268   0.1268
+ 2.0  2   cp    i        0.0642  -0.0642
+ 1.0  1   cp    n        0.0000   0.0000
+ 2.0  2   cp    n+       0.2989  -0.0489
+ 2.0  2   cp    n=       0.1993  -0.1993
+ 2.0  2   cp    n=1      0.1993  -0.1993
+ 2.0  2   cp    n=2      0.1993  -0.1993
+ 2.1  7   cp    n_2      0.2370  -0.2370
+ 1.0  1   cp    na       0.0000   0.0000
+ 1.0  1   cp    nh      -0.0500   0.0500
+ 1.0  1   cp    nn       0.0827  -0.0827
+ 1.0  1   cp    np       0.2405  -0.2405
+ 1.0  1   cp    o        0.0265  -0.0265
+ 2.0  2   cp    o_1      0.3964  -0.3964
+ 2.1  6   cp    o_2      0.2790  -0.2790
+ 1.0  1   cp    op       0.0283  -0.0283
+ 2.0  4   cp    oz       0.1700  -0.1700
+ 1.0  2   cp    p       -0.0380   0.0380
+ 3.1 12   cp    p=      -0.0600   0.0600
+ 2.0  2   cp    s       -0.0120   0.0120
+ 2.0  2   cp    s'       0.0732  -0.0732
+ 2.2  9   cp    si      -0.1170   0.1170
+ 2.0  2   cp    si      -0.2270   0.2270
+ 1.0  4   cp    sio     -0.1500   0.1500
+ 1.0  1   cp    sp      -0.0130   0.0130
+ 1.0  1   cr    n=       0.4000  -0.4000
+ 1.0  1   cr    n=1      0.4000  -0.4000
+ 1.0  1   cr    n=2      0.4000  -0.4000
+ 2.0  2   cr    nr       0.0000  -0.0000
+ 1.0  1   ct    ct       0.0000   0.0000
+ 2.0  2   ct    f        0.1873  -0.1873
+ 2.0  2   ct    h       -0.2052   0.2052
+ 2.0  2   ct    i       -0.0281   0.0281
+ 2.0  2   ct    n        0.1204  -0.1204
+ 2.0  2   ct    n+       0.0992   0.1508
+ 2.0  2   ct    n=       0.1204  -0.1204
+ 2.0  2   ct    n=1      0.1204  -0.1204
+ 2.0  2   ct    n=2      0.1204  -0.1204
+ 2.0  2   ct    na      -0.0636   0.0636
+ 2.0  2   ct    nh      -0.0568   0.0568
+ 2.0  2   ct    nn       0.0920  -0.0920
+ 2.0  2   ct    np       0.1204  -0.1204
+ 2.0  2   ct    nt       0.1204  -0.1204
+ 2.0  2   ct    o        0.0675  -0.0675
+ 2.0  2   ct    p       -0.1335   0.1335
+ 2.0  2   ct    s       -0.0522   0.0522
+ 2.0  2   ct    si      -0.3266   0.3266
+ 2.0  4   cz    oo       0.5000  -0.5000
+ 2.0  4   cz    oz       0.1000  -0.1000
+ 2.0  2   f     f        0.0000   0.0000
+ 2.0  2   f     h       -0.3823   0.3823
+ 1.0  4   f     h*      -0.4089   0.4089
+ 2.0  2   f     i       -0.2234   0.2234
+ 2.0  2   f     n       -0.0731   0.0731
+ 2.0  2   f     n+       0.0062   0.2438
+ 2.0  2   f     n=      -0.0731   0.0731
+ 2.0  2   f     n=1     -0.0731   0.0731
+ 2.0  2   f     n=2     -0.0731   0.0731
+ 2.0  2   f     na      -0.1415   0.1415
+ 2.0  2   f     nh      -0.2220   0.2220
+ 2.0  2   f     nn      -0.0731   0.0731
+ 2.0  2   f     np      -0.0731   0.0731
+ 2.0  2   f     o       -0.1077   0.1077
+ 2.0  2   f     op       0.0888  -0.0888
+ 2.0  2   f     p       -0.3869   0.3869
+ 3.1 12   f     p=      -0.1800   0.1800
+ 2.0  2   f     s       -0.2380   0.2380
+ 2.0  2   f     s'      -0.2011   0.2011
+ 2.0  2   f     si      -0.4789   0.4789
+ 2.0  2   f     sp      -0.2011   0.2011
+ 2.0  2   h     h        0.0000   0.0000
+ 2.0  2   h     i        0.1923  -0.1923
+ 2.0  2   h     op       0.4943  -0.4943
+ 2.0  2   h     p       -0.0356   0.0356
+ 3.1 12   h     p=      -0.0500   0.0500
+ 2.0  2   h     s        0.1392  -0.1392
+ 2.0  2   h     s'       0.1932  -0.1932
+ 2.2  9   h     si      -0.1260   0.1260
+ 2.0  2   h     si      -0.1537   0.1537
+ 1.0  4   h     sio     -0.1300   0.1300
+ 2.0  2   h     sp       0.1932  -0.1932
+ 1.0  1   h*    n        0.4395  -0.4395
+ 2.0  2   h*    n=       0.3278  -0.3278
+ 2.0  2   h*    n=1      0.3278  -0.3278
+ 2.0  2   h*    n=2      0.3278  -0.3278
+ 1.0  1   h*    na       0.2487  -0.2487
+ 1.0  1   h*    nh       0.3925  -0.3925
+ 1.0  1   h*    nn       0.2487  -0.2487
+ 2.0  2   h*    np       0.3278  -0.3278
+ 1.0  1   h*    nr       0.4068  -0.4068
+ 2.0  2   h*    nt       0.3278  -0.3278
+ 1.0  1   h*    o        0.4241  -0.4241
+ 1.0  1   h*    o*       0.3991  -0.3991
+ 1.0  4   h*    osi      0.3400  -0.3400
+ 1.0  1   h+    n+       0.2800  -0.0300
+ 3.0 10   hb    ob       0.0839  -0.0839
+ 1.0  1   hi    nh       0.3925   0.1075
+ 2.1  7   hn2   n_2      0.3780  -0.3780
+ 2.1  6   ho2   o_2      0.4230  -0.4230
+ 2.0  4   ho2   oz       0.4500  -0.4500
+ 3.0 10   hoa   oah      0.0575  -0.0575
+ 3.0 10   hos   osh      0.0641  -0.0641
+ 2.2  9   hsi   si      -0.1260   0.1260
+ 2.0  2   i     i        0.0000   0.0000
+ 2.0  2   i     n        0.1554  -0.1554
+ 2.0  2   i     n+       0.2615  -0.0115
+ 2.0  2   i     n=       0.1554  -0.1554
+ 2.0  2   i     n=1      0.1554  -0.1554
+ 2.0  2   i     n=2      0.1554  -0.1554
+ 2.0  2   i     na       0.0714  -0.0714
+ 2.0  2   i     nh      -0.0356   0.0358
+ 2.0  2   i     nn       0.1554  -0.1554
+ 2.0  2   i     np       0.1554  -0.1554
+ 2.0  2   i     o        0.0924  -0.0924
+ 2.0  2   i     op       0.3297  -0.3297
+ 2.0  2   i     p       -0.2110   0.2110
+ 2.0  2   i     s       -0.0345   0.0345
+ 2.0  2   i     s'       0.0140  -0.0140
+ 2.0  2   i     si      -0.3263   0.3263
+ 2.0  2   i     sp       0.0140  -0.0140
+ 2.0  2   n     n        0.0000   0.0000
+ 2.0  2   n     n+       0.0883   0.1617
+ 2.0  2   n     n=       0.0000   0.0000
+ 2.0  2   n     n=1      0.0000   0.0000
+ 2.0  2   n     n=2      0.0000   0.0000
+ 2.0  2   n     na      -0.0742   0.0742
+ 2.0  2   n     nh      -0.1637   0.1637
+ 2.0  2   n     nn       0.0000   0.0000
+ 2.0  2   n     np       0.0000   0.0000
+ 2.0  2   n     o       -0.0427   0.0427
+ 2.0  2   n     o_1      0.1684  -0.1684
+ 2.0  2   n     op       0.1684  -0.1684
+ 2.0  2   n     p       -0.3359   0.3359
+ 3.1 12   n     p=      -0.1200   0.1200
+ 2.0  2   n     s       -0.1753   0.1753
+ 2.0  2   n     s'      -0.1346   0.1346
+ 2.0  2   n     si      -0.4368   0.4368
+ 2.0  2   n     sp      -0.1346   0.1346
+ 2.0  2   n+    n+       0.0000   0.0000
+ 2.0  2   n+    n=       0.1617   0.0883
+ 2.0  2   n+    n=1      0.1617   0.0883
+ 2.0  2   n+    n=2      0.1617   0.0883
+ 2.0  2   n+    na       0.0850   0.1650
+ 2.0  2   n+    nh      -0.0044   0.2544
+ 2.0  2   n+    nn       0.1617   0.0883
+ 2.0  2   n+    np       0.1617   0.0883
+ 2.0  2   n+    o        0.1250   0.1250
+ 2.0  2   n+    o_1      0.3418  -0.0918
+ 2.0  2   n+    op       0.3418  -0.0918
+ 2.0  2   n+    p       -0.1994   0.4494
+ 2.0  2   n+    s       -0.0255   0.2755
+ 2.0  2   n+    s'       0.0159   0.2341
+ 2.0  2   n+    si      -0.3083   0.5583
+ 2.0  2   n+    sp       0.0159   0.2341
+ 2.0  2   n=    n=       0.0000   0.0000
+ 2.0  2   n=    n=1      0.0000   0.0000
+ 2.0  2   n=    n=2      0.0000   0.0000
+ 2.0  2   n=    na      -0.0742   0.0742
+ 2.0  2   n=    nh      -0.1637   0.1637
+ 2.0  2   n=    nn       0.0000   0.0000
+ 2.0  2   n=    np       0.0000   0.0000
+ 2.0  2   n=    o       -0.0427   0.0427
+ 2.0  2   n=    o_1      0.1684  -0.1684
+ 2.0  2   n=    op       0.1684  -0.1684
+ 2.0  2   n=    p       -0.3359   0.3359
+ 3.1 12   n=    p=      -0.3500   0.3500
+ 2.0  2   n=    s       -0.1753   0.1753
+ 2.0  2   n=    s'      -0.1346   0.1346
+ 2.0  2   n=    si      -0.4368   0.4368
+ 2.0  2   n=    sp      -0.1346   0.1346
+ 2.0  2   n=1   n=1      0.0000   0.0000
+ 2.0  2   n=1   n=2      0.0000   0.0000
+ 2.0  2   n=1   na      -0.0742   0.0742
+ 2.0  2   n=1   nh      -0.1637   0.1637
+ 2.0  2   n=1   nn       0.0000   0.0000
+ 2.0  2   n=1   np       0.0000   0.0000
+ 2.0  2   n=1   o       -0.0427   0.0427
+ 2.0  2   n=1   o_1      0.1684  -0.1684
+ 2.0  2   n=1   op       0.1684  -0.1684
+ 2.0  2   n=1   p       -0.3359   0.3359
+ 2.0  2   n=1   s       -0.1753   0.1753
+ 2.0  2   n=1   s'      -0.1346   0.1346
+ 2.0  2   n=1   si      -0.4368   0.4368
+ 2.0  2   n=1   sp      -0.1346   0.1346
+ 2.0  2   n=2   n=2      0.0000   0.0000
+ 2.0  2   n=2   na      -0.0742   0.0742
+ 2.0  2   n=2   nh      -0.1637   0.1637
+ 2.0  2   n=2   nn       0.0000   0.0000
+ 2.0  2   n=2   np       0.0000   0.0000
+ 2.0  2   n=2   o       -0.0427   0.0427
+ 2.0  2   n=2   o=       0.1684  -0.1684
+ 2.0  2   n=2   o_1      0.1684  -0.1684
+ 2.0  2   n=2   op       0.1684  -0.1684
+ 2.0  2   n=2   p       -0.3359   0.3359
+ 2.0  2   n=2   s       -0.1753   0.1753
+ 2.0  2   n=2   s'      -0.1346   0.1346
+ 2.0  2   n=2   si      -0.4368   0.4368
+ 2.0  2   n=2   sp      -0.1346   0.1346
+ 2.0  2   na    na       0.0000   0.0000
+ 2.0  2   na    nh      -0.0919   0.0919
+ 2.0  2   na    nn       0.0371  -0.0371
+ 2.0  2   na    np       0.0742  -0.0742
+ 2.0  2   na    o        0.0254  -0.0254
+ 2.0  2   na    o_1      0.2369  -0.2369
+ 2.0  2   na    op       0.2369  -0.2369
+ 2.0  2   na    p       -0.2518   0.2518
+ 2.0  2   na    s       -0.0966   0.0966
+ 2.0  2   na    s'      -0.0551   0.0551
+ 2.0  2   na    si      -0.3501   0.3501
+ 2.0  2   na    sp      -0.0551   0.0551
+ 2.0  2   nh    nh       0.0000   0.0000
+ 2.0  2   nh    nn       0.1637  -0.1637
+ 1.0  1   nh    np      -0.2823   0.2823
+ 2.0  2   nh    o       -0.1090  -0.1090
+ 2.0  2   nh    o_1      0.3148  -0.3148
+ 2.0  2   nh    op       0.3148  -0.3148
+ 2.0  2   nh    p       -0.1375   0.1375
+ 2.0  2   nh    s        0.0046  -0.0046
+ 2.0  2   nh    s'       0.0454  -0.0454
+ 2.0  2   nh    si      -0.2278   0.2278
+ 2.0  2   nh    sp       0.0454  -0.0454
+ 2.0  2   nn    nn       0.0000   0.0000
+ 2.0  2   nn    np       0.0000   0.0000
+ 2.0  2   nn    o       -0.0427   0.0427
+ 2.0  2   nn    o_1      0.1684  -0.1684
+ 2.0  2   nn    op       0.1684  -0.1684
+ 2.0  2   nn    p       -0.3359   0.3359
+ 2.0  2   nn    s       -0.1753   0.1753
+ 2.0  2   nn    s'      -0.1346   0.1346
+ 2.0  2   nn    si      -0.4368   0.4368
+ 2.0  2   nn    sp      -0.1346   0.1346
+ 1.0  1   np    np       0.0000   0.0000
+ 2.0  2   np    o       -0.0427   0.0427
+ 2.0  2   np    o_1      0.1684  -0.1684
+ 2.0  2   np    op       0.1684  -0.1684
+ 2.0  2   np    p       -0.3359   0.3359
+ 2.0  2   np    s       -0.1753   0.1753
+ 2.0  2   np    s'      -0.1346   0.1346
+ 2.0  2   np    si      -0.4368   0.4368
+ 2.0  2   np    sp      -0.1346   0.1346
+ 2.1  8   nt    nt       0.0000   0.0000
+ 2.1  8   nz    nz       0.0000   0.0000
+ 2.0  2   o     o        0.0000   0.0000
+ 2.0  2   o     op       0.1962  -0.1962
+ 2.0  2   o     p       -0.2548   0.2548
+ 3.1 12   o     p=      -0.1400   0.1400
+ 2.0  2   o     s       -0.1143   0.1143
+ 2.0  2   o     s'      -0.0766   0.0766
+ 2.0  2   o     si      -0.3425   0.3425
+ 2.0  2   o     sp      -0.0766   0.0766
+ 2.0  3   o-    p       -0.8500   0.3500
+ 2.1  8   o-    s'      -0.1143   0.1143
+ 2.1  8   o=    o=       0.0000   0.0000
+ 2.1  8   o=    s'      -0.1143   0.1143
+ 2.0  2   o_1   o_1      0.0000   0.0000
+ 2.0  2   o_1   op       0.0000   0.0000
+ 2.0  2   o_1   p       -0.4933   0.4933
+ 2.0  2   o_1   s       -0.3386   0.3386
+ 2.0  2   o_1   s'      -0.3024   0.3024
+ 2.0  2   o_1   si      -0.5883   0.5883
+ 2.0  2   o_1   sp      -0.3024   0.3024
+ 3.0 10   oas   sz      -0.1265   0.1265
+ 3.0 10   ob    sz      -0.1392   0.1392
+ 2.0  2   op    op       0.0000   0.0000
+ 2.0  2   op    p       -0.4933   0.4933
+ 2.0  2   op    s       -0.3386   0.3386
+ 2.0  2   op    s'      -0.3024   0.3024
+ 2.0  2   op    si      -0.5883   0.5883
+ 2.0  2   op    sp      -0.3024   0.3024
+ 3.0 10   osh   sz      -0.1303   0.1303
+ 1.0  4   osi   sio     -0.2200   0.2200
+ 3.0 10   oss   sz      -0.1309   0.1309
+ 2.0  2   p     p        0.0000   0.0000
+ 2.0  2   p     s        0.1600  -0.1600
+ 2.0  2   p     s'       0.2106  -0.2106
+ 2.0  2   p     s-       0.1824  -0.6824
+ 2.0  2   p     si      -0.1069   0.1069
+ 2.0  2   p     sp       0.2106  -0.2106
+ 2.0  2   s     s        0.0000   0.0000
+ 2.0  2   s     s'       0.0455  -0.0455
+ 2.0  2   s     si      -0.2634   0.2634
+ 2.0  2   s     sp       0.0455  -0.0455
+ 2.0  2   s'    s'       0.0000   0.0000
+ 2.0  2   s'    si      -0.3172   0.3172
+ 2.0  2   s'    sp       0.0000   0.0000
+ 2.2  9   si    si       0.0000   0.0000
+ 2.0  2   si    si       0.0000   0.0000
+ 2.0  2   si    sp       0.3172  -0.3172
+ 2.0  2   sp    sp       0.0000   0.0000
+
+
+#quadratic_bond       cff91_auto
+
+> E = K2 * (R - R0)^2
+
+!Ver Ref    I     J       R0         K2
+!--- ---  ----- -----  -------    --------
+ 2.0  2   br_   br_     2.2900    175.6329
+ 2.0  2   br_   c'_     1.8750    228.2808
+ 2.0  2   br_   c3m_    1.9200    223.6000
+ 2.0  2   br_   c4m_    1.9200    223.6000
+ 2.0  2   br_   c=_     1.8800    253.7008
+ 2.0  3   br_   c=_1    1.8800    253.7008
+ 2.0  3   br_   c=_2    1.8800    253.7008
+ 2.0  3   br_   c=_3    1.8800    253.7008
+ 2.0  2   br_   c_      1.9200    223.6000
+ 2.0  2   br_   cl_     2.1320    209.1876
+ 2.0  2   br_   cp_     1.9200    223.6000
+ 2.0  2   br_   ct_     1.8250    268.8528
+ 2.0  2   br_   f_      1.7950    193.5000
+ 2.0  2   br_   h_      1.5080    314.1728
+ 2.0  2   br_   i_      2.4660    165.6156
+ 2.0  2   br_   n+_     1.8370    196.5940
+ 2.0  2   br_   n3m_    1.8370    203.8340
+ 2.0  2   br_   n4m_    1.8370    203.8340
+ 2.0  2   br_   n=_     1.8100    259.1980
+ 2.0  3   br_   n=_1    1.8100    259.1980
+ 2.0  3   br_   n=_2    1.8100    259.1980
+ 2.0  3   br_   n=_3    1.8100    259.1980
+ 2.0  2   br_   n_      1.8100    206.3980
+ 2.0  2   br_   na_     1.8370    203.8340
+ 2.0  2   br_   np_     1.8100    259.1980
+ 2.0  2   br_   o'_     1.7550    233.2954
+ 2.0  2   br_   o_      1.7980    284.7988
+ 2.0  2   br_   op_     1.7550    260.8954
+ 2.0  2   br_   p_      2.1800    183.1472
+ 2.0  2   br_   s'_     2.1450    187.6017
+ 2.0  2   br_   s3e_    2.1750    187.8836
+ 2.0  2   br_   s4e_    2.1750    187.8836
+ 2.0  2   br_   s_      2.1750    187.8836
+ 2.0  2   br_   si_     2.2350    180.2320
+ 2.0  2   br_   sp_     2.1450    172.8017
+ 2.0  2   c'_   c'_     1.5000    266.4000
+ 2.0  2   c'_   c3m_    1.5200    283.0924
+ 2.0  2   c'_   c4m_    1.5200    283.0924
+ 2.0  2   c'_   c=_     1.5000    322.8000
+ 2.0  3   c'_   c=_1    1.5000    322.8000
+ 2.0  3   c'_   c=_2    1.5000    322.8000
+ 2.0  3   c'_   c=_3    1.5000    322.8000
+ 2.0  2   c'_   c_      1.5200    283.0924
+ 2.0  2   c'_   cl_     1.7270    249.8588
+ 2.0  2   c'_   cp_     1.5000    284.3316
+ 2.0  2   c'_   ct_     1.4200    311.1492
+ 2.0  2   c'_   f_      1.3900    217.7092
+ 2.0  2   c'_   h_      1.1050    340.6175
+ 2.0  2   c'_   i_      2.0610    208.6024
+ 2.0  2   c'_   n3m_    1.4460    272.0000
+ 2.0  2   c'_   n4m_    1.4000    332.0000
+ 2.0  2   c'_   n=_     1.4050    296.2996
+ 2.0  3   c'_   n=_1    1.4050    296.2996
+ 2.0  3   c'_   n=_2    1.4050    296.2996
+ 2.0  3   c'_   n=_3    1.4050    296.2996
+ 2.0  2   c'_   n_      1.3600    388.0000
+ 2.0  2   c'_   np_     1.4050    296.2996
+ 2.0  2   c'_   o'_     1.2200    615.3220
+ 2.0  2   c'_   o-_     1.2500    572.8860
+ 2.0  2   c'_   o_      1.3400    400.0000
+ 2.0  2   c'_   op_     1.3500    294.1008
+ 2.0  2   c'_   p_      1.7200    241.3820
+ 2.0  2   c'_   s'_     1.6110    510.2775
+ 2.0  2   c'_   s-_     1.6800    280.3060
+ 2.0  2   c'_   s3e_    1.7700    175.0035
+ 2.0  2   c'_   s4e_    1.7700    175.0035
+ 2.0  2   c'_   s_      1.7700    175.0035
+ 2.0  2   c'_   si_     1.8300    239.3552
+ 2.0  2   c'_   sp_     1.7400    215.3532
+ 2.0  2   c3m_  c3m_    1.5100    322.7158
+ 2.0  2   c3m_  c4m_    1.5260    322.7158
+ 2.0  2   c3m_  c=_     1.5000    322.8000
+ 2.0  3   c3m_  c=_1    1.5000    322.8000
+ 2.0  3   c3m_  c=_2    1.5000    322.8000
+ 2.0  3   c3m_  c=_3    1.5000    322.8000
+ 2.0  2   c3m_  c_      1.5260    322.7158
+ 2.0  2   c3m_  cl_     1.7610    314.0000
+ 2.0  2   c3m_  cp_     1.5100    283.0924
+ 2.0  2   c3m_  ct_     1.4000    340.0000
+ 2.0  2   c3m_  f_      1.3630    496.0000
+ 2.0  2   c3m_  h_      1.1050    340.6175
+ 2.0  2   c3m_  i_      2.1200    200.0000
+ 2.0  2   c3m_  n+_     1.4620    270.8836
+ 2.0  2   c3m_  n3m_    1.4850    356.5988
+ 2.0  2   c3m_  n4m_    1.4700    356.5988
+ 2.0  2   c3m_  n=_     1.4750    336.8000
+ 2.0  3   c3m_  n=_1    1.4750    336.8000
+ 2.0  3   c3m_  n=_2    1.4750    336.8000
+ 2.0  3   c3m_  n=_3    1.4750    336.8000
+ 2.0  2   c3m_  n_      1.4600    377.5752
+ 2.0  2   c3m_  na_     1.4700    356.5988
+ 2.0  2   c3m_  np_     1.4750    336.8000
+ 2.0  2   c3m_  o'_     1.3800    318.9484
+ 2.0  2   c3m_  o3e_    1.4340    273.2000
+ 2.0  2   c3m_  o4e_    1.4250    273.2000
+ 2.0  2   c3m_  o_      1.4250    273.2000
+ 2.0  2   c3m_  op_     1.3800    346.5484
+ 2.0  2   c3m_  p_      1.7500    249.1344
+ 2.0  2   c3m_  s'_     1.7700    257.3324
+ 2.0  2   c3m_  s3e_    1.8000    228.0000
+ 2.0  2   c3m_  s4e_    1.8000    228.0000
+ 2.0  2   c3m_  s_      1.8000    228.0000
+ 2.0  2   c3m_  si_     1.8090    238.0000
+ 2.0  2   c3m_  sp_     1.7700    242.5324
+ 2.0  2   c4m_  c4m_    1.5520    322.7158
+ 2.0  2   c4m_  c=_     1.5000    322.8000
+ 2.0  3   c4m_  c=_1    1.5000    322.8000
+ 2.0  3   c4m_  c=_2    1.5000    322.8000
+ 2.0  3   c4m_  c=_3    1.5000    322.8000
+ 2.0  2   c4m_  c_      1.5260    322.7158
+ 2.0  2   c4m_  cl_     1.7610    314.0000
+ 2.0  2   c4m_  cp_     1.5100    283.0924
+ 2.0  2   c4m_  ct_     1.4000    340.0000
+ 2.0  2   c4m_  f_      1.3630    496.0000
+ 2.0  2   c4m_  h_      1.1050    340.6175
+ 2.0  2   c4m_  i_      2.1200    200.0000
+ 2.0  2   c4m_  n+_     1.4620    270.8836
+ 2.0  2   c4m_  n3m_    1.4700    356.5988
+ 2.0  2   c4m_  n4m_    1.4670    356.5988
+ 2.0  2   c4m_  n=_     1.4750    336.8000
+ 2.0  3   c4m_  n=_1    1.4750    336.8000
+ 2.0  3   c4m_  n=_2    1.4750    336.8000
+ 2.0  3   c4m_  n=_3    1.4750    336.8000
+ 2.0  2   c4m_  n_      1.4600    377.5752
+ 2.0  2   c4m_  na_     1.4700    356.5988
+ 2.0  2   c4m_  np_     1.4750    336.8000
+ 2.0  2   c4m_  o'_     1.3800    318.9484
+ 2.0  2   c4m_  o3e_    1.4250    273.2000
+ 2.0  2   c4m_  o4e_    1.4462    273.2000
+ 2.0  2   c4m_  o_      1.4250    273.2000
+ 2.0  2   c4m_  op_     1.3800    346.5484
+ 2.0  2   c4m_  p_      1.7500    249.1344
+ 2.0  2   c4m_  s'_     1.7700    257.3324
+ 2.0  2   c4m_  s3e_    1.8000    228.0000
+ 2.0  2   c4m_  s4e_    1.8470    228.0000
+ 2.0  2   c4m_  s_      1.8000    228.0000
+ 2.0  2   c4m_  si_     1.8090    238.0000
+ 2.0  2   c4m_  sp_     1.7700    242.5324
+ 2.0  2   c=_   c=_     1.3300    655.2000
+ 2.0  2   c=_   c_      1.5000    322.8000
+ 2.0  2   c=_   cl_     1.7320    278.5132
+ 2.0  2   c=_   cp_     1.5000    322.8000
+ 2.0  2   c=_   ct_     1.4250    337.6424
+ 2.0  2   c=_   f_      1.3950    285.1320
+ 2.0  2   c=_   h_      1.0900    361.6000
+ 2.0  2   c=_   i_      2.0660    233.4432
+ 2.0  2   c=_   n3m_    1.4370    273.7168
+ 2.0  2   c=_   n4m_    1.4370    273.7168
+ 2.0  2   c=_   n=_     1.2600    560.0000
+ 2.0  2   c=_   n_      1.4100    279.0740
+ 2.0  2   c=_   na_     1.4370    273.7168
+ 2.0  2   c=_   np_     1.4100    331.8740
+ 2.0  2   c=_   o'_     1.3550    312.9116
+ 2.0  2   c=_   o_      1.3680    355.1988
+ 2.0  2   c=_   op_     1.3550    340.5116
+ 2.0  2   c=_   p_      1.7250    250.9988
+ 2.0  2   c=_   s'_     1.7450    255.7880
+ 2.0  2   c=_   s3e_    1.7750    254.9440
+ 2.0  2   c=_   s4e_    1.7750    254.9440
+ 2.0  2   c=_   s_      1.7750    254.9440
+ 2.0  2   c=_   si_     1.8350    241.0424
+ 2.0  2   c=_   sp_     1.7450    240.9880
+ 2.0  3   c=_1  c=_1    1.4800    320.0000
+ 2.0  3   c=_1  c=_2    1.4800    320.0000
+ 2.0  3   c=_1  c=_3    1.3300    655.2000
+ 2.0  3   c=_1  c_      1.5000    322.8000
+ 2.0  3   c=_1  cl_     1.7320    278.5132
+ 2.0  3   c=_1  cp_     1.5000    322.8000
+ 2.0  3   c=_1  ct_     1.4250    337.6424
+ 2.0  3   c=_1  f_      1.3950    285.1320
+ 2.0  3   c=_1  h_      1.0900    361.6000
+ 2.0  3   c=_1  i_      2.0660    233.4432
+ 2.0  3   c=_1  n3m_    1.4370    273.7168
+ 2.0  3   c=_1  n4m_    1.4370    273.7168
+ 2.0  3   c=_1  n=_1    1.4100    331.8740
+ 2.0  3   c=_1  n=_2    1.4100    331.8740
+ 2.0  3   c=_1  n=_3    1.2600    560.0000
+ 2.0  3   c=_1  n_      1.4100    279.0740
+ 2.0  3   c=_1  na_     1.4370    273.7168
+ 2.0  3   c=_1  np_     1.4100    331.8740
+ 2.0  3   c=_1  o'_     1.3550    312.9116
+ 2.0  3   c=_1  o_      1.3680    355.1988
+ 2.0  3   c=_1  op_     1.3550    340.5116
+ 2.0  3   c=_1  p_      1.7250    250.9988
+ 2.0  3   c=_1  s'_     1.7450    255.7880
+ 2.0  3   c=_1  s3e_    1.7750    254.9440
+ 2.0  3   c=_1  s4e_    1.7750    254.9440
+ 2.0  3   c=_1  s_      1.7750    254.9440
+ 2.0  3   c=_1  si_     1.8350    241.0424
+ 2.0  3   c=_1  sp_     1.7450    240.9880
+ 2.0  3   c=_2  c=_2    1.4100    480.0000
+ 2.0  3   c=_2  c=_3    1.4800    320.0000
+ 2.0  3   c=_2  c_      1.5000    322.8000
+ 2.0  3   c=_2  cl_     1.7320    278.5132
+ 2.0  3   c=_2  cp_     1.5000    322.8000
+ 2.0  3   c=_2  ct_     1.4250    337.6424
+ 2.0  3   c=_2  f_      1.3950    285.1320
+ 2.0  3   c=_2  h_      1.0900    361.6000
+ 2.0  3   c=_2  i_      2.0660    233.4432
+ 2.0  3   c=_2  n3m_    1.4370    273.7168
+ 2.0  3   c=_2  n4m_    1.4370    273.7168
+ 2.0  3   c=_2  n=_1    1.4100    331.8740
+ 2.0  3   c=_2  n=_2    1.3430    493.5268
+ 2.0  3   c=_2  n=_3    1.4100    331.8740
+ 2.0  3   c=_2  n_      1.4100    279.0740
+ 2.0  3   c=_2  na_     1.4370    273.7168
+ 2.0  3   c=_2  np_     1.4100    331.8740
+ 2.0  3   c=_2  o'_     1.3550    312.9116
+ 2.0  3   c=_2  o_      1.3680    355.1988
+ 2.0  3   c=_2  op_     1.3550    340.5116
+ 2.0  3   c=_2  p_      1.7250    250.9988
+ 2.0  3   c=_2  s'_     1.7450    255.7880
+ 2.0  3   c=_2  s3e_    1.7750    254.9440
+ 2.0  3   c=_2  s4e_    1.7750    254.9440
+ 2.0  3   c=_2  s_      1.7750    254.9440
+ 2.0  3   c=_2  si_     1.8350    241.0424
+ 2.0  3   c=_2  sp_     1.7450    240.9880
+ 2.0  3   c=_3  c=_3    1.3300    655.2000
+ 2.0  3   c=_3  c_      1.5000    322.8000
+ 2.0  3   c=_3  cl_     1.7320    278.5132
+ 2.0  3   c=_3  cp_     1.5000    322.8000
+ 2.0  3   c=_3  ct_     1.4250    337.6424
+ 2.0  3   c=_3  f_      1.3950    285.1320
+ 2.0  3   c=_3  h_      1.0900    361.6000
+ 2.0  3   c=_3  i_      2.0660    233.4432
+ 2.0  3   c=_3  n3m_    1.4370    273.7168
+ 2.0  3   c=_3  n4m_    1.4370    273.7168
+ 2.0  3   c=_3  n=_1    1.2600    560.0000
+ 2.0  3   c=_3  n=_2    1.4100    331.8740
+ 2.0  3   c=_3  n=_3    1.2600    560.0000
+ 2.0  3   c=_3  n_      1.4100    279.0740
+ 2.0  3   c=_3  na_     1.4370    273.7168
+ 2.0  3   c=_3  np_     1.4100    331.8740
+ 2.0  3   c=_3  o'_     1.3550    312.9116
+ 2.0  3   c=_3  o_      1.3680    355.1988
+ 2.0  3   c=_3  op_     1.3550    340.5116
+ 2.0  3   c=_3  p_      1.7250    250.9988
+ 2.0  3   c=_3  s'_     1.7450    255.7880
+ 2.0  3   c=_3  s3e_    1.7750    254.9440
+ 2.0  3   c=_3  s4e_    1.7750    254.9440
+ 2.0  3   c=_3  s_      1.7750    254.9440
+ 2.0  3   c=_3  si_     1.8350    241.0424
+ 2.0  3   c=_3  sp_     1.7450    240.9880
+ 2.0  2   c_    c_      1.5260    322.7158
+ 2.0  2   c_    cl_     1.7610    314.0000
+ 2.0  2   c_    cp_     1.5100    283.0924
+ 2.0  2   c_    ct_     1.4000    340.0000
+ 2.0  2   c_    f_      1.3630    496.0000
+ 2.0  2   c_    h_      1.1050    340.6175
+ 2.0  2   c_    i_      2.1200    200.0000
+ 2.0  2   c_    n+_     1.4620    270.8836
+ 2.0  2   c_    n3m_    1.4700    356.5988
+ 2.0  2   c_    n4m_    1.4700    356.5988
+ 2.0  2   c_    n=_     1.4750    336.8000
+ 2.0  3   c_    n=_1    1.4750    336.8000
+ 2.0  3   c_    n=_2    1.4750    336.8000
+ 2.0  3   c_    n=_3    1.4750    336.8000
+ 2.0  2   c_    n_      1.4600    377.5752
+ 2.0  2   c_    na_     1.4700    356.5988
+ 2.0  2   c_    np_     1.4750    336.8000
+ 2.0  2   c_    o'_     1.3800    318.9484
+ 2.0  2   c_    o_      1.4250    273.2000
+ 2.0  2   c_    op_     1.3800    346.5484
+ 2.0  2   c_    p_      1.7500    249.1344
+ 2.0  2   c_    s'_     1.7700    257.3324
+ 2.0  2   c_    s_      1.8000    228.0000
+ 2.0  2   c_    si_     1.8090    238.0000
+ 2.0  2   c_    sp_     1.7700    242.5324
+ 2.0  2   ci_   ci_     1.3900    280.0000
+ 2.0  2   ci_   h_      1.0800    363.4164
+ 2.0  2   ci_   ni_     1.3800    320.0000
+ 2.0  2   cl_   cl_     1.9880    236.5339
+ 2.0  2   cl_   cp_     1.7610    314.0000
+ 2.0  2   cl_   ct_     1.6770    292.1952
+ 2.0  2   cl_   f_      1.6470    207.1180
+ 2.0  2   cl_   h_      1.3600    345.9024
+ 2.0  2   cl_   i_      2.3180    189.3396
+ 2.0  2   cl_   n+_     1.6890    217.7248
+ 2.0  2   cl_   n3m_    1.6890    226.4260
+ 2.0  2   cl_   n4m_    1.6890    226.4260
+ 2.0  2   cl_   n=_     1.6620    280.3604
+ 2.0  3   cl_   n=_1    1.6620    280.3604
+ 2.0  3   cl_   n=_2    1.6620    280.3604
+ 2.0  3   cl_   n=_3    1.6620    280.3604
+ 2.0  2   cl_   n_      1.6620    227.5604
+ 2.0  2   cl_   na_     1.6890    226.4260
+ 2.0  2   cl_   np_     1.6620    280.3604
+ 2.0  2   cl_   o'_     1.6070    251.7939
+ 2.0  2   cl_   o_      1.6500    307.0632
+ 2.0  2   cl_   op_     1.6070    279.3939
+ 2.0  2   cl_   p_      2.0430    208.8228
+ 2.0  2   cl_   s'_     1.9970    211.1368
+ 2.0  2   cl_   s3e_    2.0270    212.0812
+ 2.0  2   cl_   s4e_    2.0270    212.0812
+ 2.0  2   cl_   s_      2.0270    212.0812
+ 2.0  2   cl_   si_     2.0870    207.9748
+ 2.0  2   cl_   sp_     1.9970    196.3368
+ 2.0  2   cp_   cp_     1.3900    480.0000
+ 2.0  2   cp_   ct_     1.4000    321.6716
+ 2.0  2   cp_   f_      1.3630    496.0000
+ 2.0  2   cp_   h_      1.0800    363.4164
+ 2.0  2   cp_   i_      2.0410    217.4512
+ 2.0  2   cp_   n+_     1.4120    251.3344
+ 2.0  2   cp_   n3m_    1.4200    280.0000
+ 2.0  2   cp_   n4m_    1.4200    280.0000
+ 2.0  2   cp_   n=_     1.3850    316.0380
+ 2.0  3   cp_   n=_1    1.3850    316.0380
+ 2.0  3   cp_   n=_2    1.3850    316.0380
+ 2.0  3   cp_   n=_3    1.3850    316.0380
+ 2.0  2   cp_   n_      1.4200    280.0000
+ 2.0  2   cp_   na_     1.4120    257.7752
+ 2.0  2   cp_   np_     1.3500    440.0000
+ 2.0  2   cp_   o'_     1.3300    297.4852
+ 2.0  2   cp_   o_      1.3700    384.0000
+ 2.0  2   cp_   op_     1.3700    420.0000
+ 2.0  2   cp_   p_      1.7000    235.0428
+ 2.0  2   cp_   s'_     1.7200    239.8024
+ 2.0  2   cp_   s3e     1.7300    228.0000
+ 2.0  2   cp_   s4e     1.7300    228.0000
+ 2.0  2   cp_   s_      1.7300    228.0000
+ 2.0  2   cp_   si_     1.8100    225.1676
+ 2.0  2   cp_   sp_     1.7106    320.0000
+ 2.0  2   cr_   n=_     1.2600    560.0000
+ 2.0  3   cr_   n=_1    1.2600    560.0000
+ 2.0  3   cr_   n=_2    1.2600    560.0000
+ 2.0  3   cr_   n=_3    1.2600    560.0000
+ 2.0  2   cr_   n_      1.3200    388.0000
+ 2.0  2   ct_   ct_     1.2040    800.0000
+ 2.0  2   ct_   f_      1.3400    278.3932
+ 2.0  2   ct_   h_      1.0530    316.9016
+ 2.0  2   ct_   i_      2.0110    248.9268
+ 2.0  2   ct_   n+_     1.3820    278.3768
+ 2.0  2   ct_   n3m_    1.3820    286.8096
+ 2.0  2   ct_   n4m_    1.3820    286.8096
+ 2.0  2   ct_   n=_     1.3550    342.2448
+ 2.0  3   ct_   n=_1    1.3550    342.2448
+ 2.0  3   ct_   n=_2    1.3550    342.2448
+ 2.0  3   ct_   n=_3    1.3550    342.2448
+ 2.0  2   ct_   n_      1.3550    289.4448
+ 2.0  2   ct_   na_     1.3820    286.8096
+ 2.0  2   ct_   nt_     1.1580    880.0000
+ 2.0  2   ct_   o'_     1.3000    318.8680
+ 2.0  2   ct_   o_      1.3130    367.8164
+ 2.0  2   ct_   op_     1.3000    346.4680
+ 2.0  2   ct_   p_      1.6700    273.4668
+ 2.0  2   ct_   s'_     1.6900    270.8344
+ 2.0  2   ct_   s3e_    1.7200    271.4328
+ 2.0  2   ct_   s4e_    1.7200    271.4328
+ 2.0  2   ct_   s_      1.7200    271.4328
+ 2.0  2   ct_   si_     1.7800    267.2964
+ 2.0  2   ct_   sp_     1.6900    256.0344
+ 2.0  2   d_    d_      0.7416    398.2392
+ 2.0  2   f_    f_      1.4170    259.0683
+ 2.0  2   f_    h_      1.0230    520.7304
+ 2.0  2   f_    i_      1.9810    174.1664
+ 2.0  2   f_    n+_     1.3520    178.0372
+ 2.0  2   f_    n3m_    1.3520    200.9852
+ 2.0  2   f_    n4m_    1.3520    200.9852
+ 2.0  2   f_    n=_     1.3250    242.1856
+ 2.0  3   f_    n=_1    1.3250    242.1856
+ 2.0  3   f_    n=_2    1.3250    242.1856
+ 2.0  3   f_    n=_3    1.3250    242.1856
+ 2.0  2   f_    n_      1.3250    189.3856
+ 2.0  2   f_    na_     1.3520    200.9852
+ 2.0  2   f_    np_     1.3250    242.1856
+ 2.0  2   f_    o'_     1.2700    204.0505
+ 2.0  2   f_    o_      1.4180    224.0000
+ 2.0  2   f_    op_     1.2700    231.6505
+ 2.0  2   f_    p_      1.5400    230.3664
+ 2.0  2   f_    s'_     1.6600    195.3021
+ 2.0  2   f_    s3e_    1.6900    204.8184
+ 2.0  2   f_    s4e_    1.6900    204.8184
+ 2.0  2   f_    s_      1.6900    204.8184
+ 2.0  2   f_    si_     1.5870    297.3400
+ 2.0  2   f_    sp_     1.6600    180.5021
+ 2.0  2   h_    h_      0.7461    398.7301
+ 2.0  2   h_    i_      1.6940    292.0432
+ 2.0  2   h_    n+_     1.0650    461.1848
+ 2.0  2   h_    n3m_    1.0260    457.4592
+ 2.0  2   h_    n4m_    1.0260    457.4592
+ 2.0  2   h_    n=_     1.0380    551.2061
+ 2.0  3   h_    n=_1    1.0380    551.2061
+ 2.0  3   h_    n=_2    1.0380    551.2061
+ 2.0  3   h_    n=_3    1.0380    551.2061
+ 2.0  2   h_    n_      1.0260    483.4512
+ 2.0  2   h_    na_     1.0260    457.4592
+ 2.0  2   h_    np_     1.0260    483.4512
+ 2.0  2   h_    o'_     0.9830    458.4610
+ 2.0  2   h_    o_      0.9600    493.8480
+ 2.0  2   h_    op_     0.9830    486.0610
+ 2.0  2   h_    p_      1.4300    224.0000
+ 2.0  2   h_    s'_     1.3730    316.8138
+ 2.0  2   h_    s3e_    1.3300    274.1288
+ 2.0  2   h_    s4e_    1.3300    274.1288
+ 2.0  2   h_    s_      1.3300    274.1288
+ 2.0  2   h_    si_     1.4630    288.3168
+ 2.0  2   h_    sp_     1.3730    236.5449
+ 2.0  2   i_    i_      2.6620    123.2110
+ 2.0  2   i_    n+_     2.0230    177.2764
+ 2.0  2   i_    n3m_    2.0230    184.0104
+ 2.0  2   i_    n4m_    2.0230    184.0104
+ 2.0  2   i_    n=_     1.9960    239.4972
+ 2.0  3   i_    n=_1    1.9960    239.4972
+ 2.0  3   i_    n=_2    1.9960    239.4972
+ 2.0  3   i_    n=_3    1.9960    239.4972
+ 2.0  2   i_    n_      1.9960    186.6972
+ 2.0  2   i_    na_     2.0230    184.0104
+ 2.0  2   i_    np_     1.9960    239.4972
+ 2.0  2   i_    o'_     1.9410    213.2317
+ 2.0  2   i_    o_      1.9840    264.9868
+ 2.0  2   i_    op_     1.9410    240.8317
+ 2.0  2   i_    p_      2.3110    162.7080
+ 2.0  2   i_    s'_     2.3310    167.6272
+ 2.0  2   i_    s3e_    2.3610    167.7624
+ 2.0  2   i_    s4e_    2.3610    167.7624
+ 2.0  2   i_    s_      2.3610    167.7624
+ 2.0  2   i_    si_     2.4210    158.9664
+ 2.0  2   i_    sp_     2.3310    152.8272
+ 2.0  2   n+_   n+_     1.3940    193.5604
+ 2.0  2   n+_   n3m_    1.3940    211.1592
+ 2.0  2   n+_   n4m_    1.3940    211.1592
+ 2.0  2   n+_   n=_     1.3670    263.4360
+ 2.0  3   n+_   n=_1    1.3670    263.4360
+ 2.0  3   n+_   n=_2    1.3670    263.4360
+ 2.0  3   n+_   n=_3    1.3670    263.4360
+ 2.0  2   n+_   n_      1.3670    210.6360
+ 2.0  2   n+_   na_     1.3940    211.1592
+ 2.0  2   n+_   np_     1.3670    263.4360
+ 2.0  2   n+_   o'_     1.3120    234.1060
+ 2.0  2   n+_   o_      1.3250    291.0020
+ 2.0  2   n+_   op_     1.3120    261.7060
+ 2.0  2   n+_   p_      1.6820    209.1536
+ 2.0  2   n+_   s'_     1.7020    198.0952
+ 2.0  2   n+_   s_      1.7320    200.1168
+ 2.0  2   n+_   si_     1.7920    206.9412
+ 2.0  2   n+_   sp_     1.7020    183.2952
+ 2.0  2   n3m_  n3m_    1.3940    220.8000
+ 2.0  2   n3m_  n4m_    1.3940    220.8000
+ 2.0  2   n3m_  n=_     1.3670    274.4968
+ 2.0  3   n3m_  n=_1    1.3670    274.4968
+ 2.0  3   n3m_  n=_2    1.3670    274.4968
+ 2.0  3   n3m_  n=_3    1.3670    274.4968
+ 2.0  2   n3m_  n_      1.3670    221.6968
+ 2.0  2   n3m_  na_     1.3940    220.8000
+ 2.0  2   n3m_  np_     1.3670    274.4968
+ 2.0  2   n3m_  o'_     1.3120    246.5760
+ 2.0  2   n3m_  o_      1.3250    301.3500
+ 2.0  2   n3m_  op_     1.3120    274.1760
+ 2.0  2   n3m_  p_      1.6820    210.5400
+ 2.0  2   n3m_  s'_     1.7020    205.7752
+ 2.0  2   n3m_  s3e_    1.7320    206.9404
+ 2.0  2   n3m_  s4e_    1.7320    206.9404
+ 2.0  2   n3m_  s_      1.7320    206.9404
+ 2.0  2   n3m_  si_     1.7920    204.4236
+ 2.0  2   n3m_  sp_     1.7020    190.9752
+ 2.0  2   n4m_  n4m_    1.3940    220.8000
+ 2.0  2   n4m_  n=_     1.3670    274.4968
+ 2.0  3   n4m_  n=_1    1.3670    274.4968
+ 2.0  3   n4m_  n=_2    1.3670    274.4968
+ 2.0  3   n4m_  n=_3    1.3670    274.4968
+ 2.0  2   n4m_  n_      1.3670    221.6968
+ 2.0  2   n4m_  na_     1.3940    220.8000
+ 2.0  2   n4m_  np_     1.3670    274.4968
+ 2.0  2   n4m_  o'_     1.3120    246.5760
+ 2.0  2   n4m_  o_      1.3250    301.3500
+ 2.0  2   n4m_  op_     1.3120    274.1760
+ 2.0  2   n4m_  p_      1.6820    210.5400
+ 2.0  2   n4m_  s'_     1.7020    205.7752
+ 2.0  2   n4m_  s3e_    1.7320    206.9404
+ 2.0  2   n4m_  s4e_    1.7320    206.9404
+ 2.0  2   n4m_  s_      1.7320    206.9404
+ 2.0  2   n4m_  si_     1.7920    204.4236
+ 2.0  2   n4m_  sp_     1.7020    190.9752
+ 2.0  2   n=_   n=_     1.2100    651.2000
+ 2.0  2   n=_   n_      1.3400    272.8000
+ 2.0  2   n=_   na_     1.3670    274.4968
+ 2.0  2   n=_   np_     1.3400    325.6000
+ 2.0  2   n=_   o'_     1.1600    575.8720
+ 2.0  2   n=_   o_      1.2980    354.0632
+ 2.0  2   n=_   op_     1.2850    319.9080
+ 2.0  2   n=_   p_      1.6550    272.7524
+ 2.0  2   n=_   s'_     1.5900    489.2400
+ 2.0  2   n=_   s3e_    1.7050    263.4208
+ 2.0  2   n=_   s4e_    1.7050    263.4208
+ 2.0  2   n=_   s_      1.7050    263.4208
+ 2.0  2   n=_   si_     1.7650    269.6064
+ 2.0  2   n=_   sp_     1.6750    246.2844
+ 2.0  3   n=_1  n=_1    1.3400    325.6000
+ 2.0  3   n=_1  n=_2    1.3400    325.6000
+ 2.0  3   n=_1  n=_3    1.2100    651.2000
+ 2.0  3   n=_1  n_      1.3400    272.8000
+ 2.0  3   n=_1  na_     1.3670    274.4968
+ 2.0  3   n=_1  np_     1.3400    325.6000
+ 2.0  3   n=_1  o'_     1.2850    292.3080
+ 2.0  3   n=_1  o_      1.2980    354.0632
+ 2.0  3   n=_1  op_     1.2850    319.9080
+ 2.0  3   n=_1  p_      1.6550    272.7524
+ 2.0  3   n=_1  s'_     1.6750    261.0844
+ 2.0  3   n=_1  s3e_    1.7050    263.4208
+ 2.0  3   n=_1  s4e_    1.7050    263.4208
+ 2.0  3   n=_1  s_      1.7050    263.4208
+ 2.0  3   n=_1  si_     1.7650    269.6064
+ 2.0  3   n=_1  sp_     1.6750    246.2844
+ 2.0  3   n=_2  n=_2    1.2760    488.0000
+ 2.0  2   n=_2  n=_3    1.3400    325.6000
+ 2.0  3   n=_2  n_      1.3400    272.8000
+ 2.0  3   n=_2  na_     1.3670    274.4968
+ 2.0  3   n=_2  np_     1.3400    325.6000
+ 2.0  3   n=_2  o'_     1.2225    434.0900
+ 2.0  3   n=_2  o_      1.2980    354.0632
+ 2.0  3   n=_2  op_     1.2850    319.9080
+ 2.0  3   n=_2  p_      1.6550    272.7524
+ 2.0  3   n=_2  s'_     1.6325    375.1624
+ 2.0  3   n=_2  s3e_    1.7050    263.4208
+ 2.0  3   n=_2  s4e_    1.7050    263.4208
+ 2.0  3   n=_2  s_      1.7050    263.4208
+ 2.0  3   n=_2  si_     1.7650    269.6064
+ 2.0  3   n=_2  sp_     1.6750    246.2844
+ 2.0  3   n=_3  n=_3    1.2100    651.2000
+ 2.0  3   n=_3  n_      1.3400    272.8000
+ 2.0  3   n=_3  na_     1.3670    274.4968
+ 2.0  3   n=_3  np_     1.3400    325.6000
+ 2.0  3   n=_3  o'_     1.1600    575.8720
+ 2.0  3   n=_3  o_      1.2980    354.0632
+ 2.0  3   n=_3  op_     1.2850    319.9080
+ 2.0  3   n=_3  p_      1.6550    272.7524
+ 2.0  3   n=_3  s'_     1.5900    489.2400
+ 2.0  3   n=_3  s3e_    1.7050    263.4208
+ 2.0  3   n=_3  s4e_    1.7050    263.4208
+ 2.0  2   n=_3  s_      1.7050    263.4208
+ 2.0  3   n=_3  si_     1.7650    269.6064
+ 2.0  2   n=_3  sp_     1.6750    246.2844
+ 2.0  2   n_    n_      1.3400    220.0000
+ 2.0  2   n_    na_     1.3670    221.6968
+ 2.0  2   n_    np_     1.3400    272.8000
+ 2.0  2   n_    o'_     1.2850    239.5080
+ 2.0  2   n_    o_      1.2980    301.2632
+ 2.0  2   n_    op_     1.2850    267.1080
+ 2.0  2   n_    p_      1.6550    219.9524
+ 2.0  2   n_    s'_     1.6750    208.2844
+ 2.0  2   n_    s3e_    1.7050    210.6208
+ 2.0  2   n_    s4e_    1.7050    210.6208
+ 2.0  2   n_    s_      1.7050    210.6208
+ 2.0  2   n_    si_     1.7650    216.8064
+ 2.0  2   n_    sp_     1.6750    193.4844
+ 2.0  2   na_   na_     1.3940    220.8000
+ 2.0  2   na_   np_     1.3670    274.4968
+ 2.0  2   na_   o'_     1.3120    246.5760
+ 2.0  2   na_   o_      1.3250    301.3500
+ 2.0  2   na_   op_     1.3120    274.1760
+ 2.0  2   na_   p_      1.6820    210.5400
+ 2.0  2   na_   s'_     1.7020    205.7752
+ 2.0  2   na_   s3e_    1.7320    206.9404
+ 2.0  2   na_   s4e_    1.7320    206.9404
+ 2.0  2   na_   s_      1.7320    206.9404
+ 2.0  2   na_   si_     1.7920    204.4236
+ 2.0  2   na_   sp_     1.7020    190.9752
+ 2.0  2   np_   np_     1.3400    408.0000
+ 2.0  2   np_   o'_     1.2850    292.3080
+ 2.0  2   np_   o_      1.2980    354.0632
+ 2.0  2   np_   op_     1.2850    319.9080
+ 2.0  2   np_   p_      1.6550    272.7524
+ 2.0  2   np_   s'_     1.6750    261.0844
+ 2.0  2   np_   s3e_    1.7050    263.4208
+ 2.0  2   np_   s4e_    1.7050    263.4208
+ 2.0  2   np_   s_      1.7050    263.4208
+ 2.0  2   np_   si_     1.7650    269.6064
+ 2.0  2   np_   sp_     1.6750    246.2844
+ 2.0  2   nt_   nt_     1.0976   1632.4955
+ 2.0  2   nz_   nz_     1.0976   1632.4955
+ 2.0  2   o'_   o'_     1.1100    484.8000
+ 2.0  2   o'_   o_      1.2430    323.1720
+ 2.0  2   o'_   op_     1.2300    272.4000
+ 2.0  2   o'_   p_      1.4800    524.0000
+ 2.0  2   o'_   s'_     1.5400    421.5188
+ 2.0  2   o'_   s3e_    1.6500    239.5744
+ 2.0  2   o'_   s4e_    1.6500    239.5744
+ 2.0  2   o'_   s_      1.5900    360.4188
+ 2.0  2   o'_   si_     1.6500    454.7464
+ 2.0  2   o'_   sp_     1.5600    341.2736
+ 2.0  2   o-_   p_      1.4800    428.0000
+ 2.0  2   o_    o_      1.2080    833.6868
+ 2.0  2   o_    op_     1.2430    350.7720
+ 2.0  2   o_    p_      1.6100    245.2000
+ 2.0  2   o_    s'_     1.6330    286.7584
+ 2.0  2   o_    s3e_    1.6930    288.0848
+ 2.0  2   o_    s4e_    1.6930    288.0848
+ 2.0  2   o_    s_      1.6930    288.0848
+ 2.0  2   o_    si_     1.6650    392.8000
+ 2.0  2   o_    sp_     1.6330    271.9584
+ 2.0  2   op_   op_     1.2300    300.0000
+ 2.0  2   op_   p_      1.6300    286.0904
+ 2.0  2   op_   s'_     1.6200    262.9744
+ 2.0  2   op_   s3e_    1.6800    266.7748
+ 2.0  2   op_   s4e_    1.6800    266.7748
+ 2.0  2   op_   s_      1.6800    266.7748
+ 2.0  2   op_   si      1.5870    292.2400
+ 2.0  2   op_   sp_     1.6500    247.8440
+ 2.0  2   p_    p_      1.9700    176.0000
+ 2.0  2   p_    s'_     1.9700    255.2524
+ 2.0  2   p_    s-_     1.9800    210.9800
+ 2.0  2   p_    s3e_    2.0200    186.8792
+ 2.0  2   p_    s4e_    2.0200    186.8792
+ 2.0  2   p_    s_      2.0200    186.8792
+ 2.0  2   p_    si_     1.9170    168.2072
+ 2.0  2   p_    sp_     1.9900    175.1796
+ 2.0  2   s'_   s'_     1.9700    320.0000
+ 2.0  2   s'_   s3e_    2.0400    189.9260
+ 2.0  2   s'_   s4e_    2.0400    189.9260
+ 2.0  2   s'_   s_      2.0400    189.9260
+ 2.0  2   s'_   si_     2.0800    247.5744
+ 2.0  2   s'_   sp_     1.9900    240.0000
+ 2.0  2   s3e_  s3e_    2.0000    180.0000
+ 2.0  2   s3e_  s4e_    2.0000    180.0000
+ 2.0  2   s3e_  s_      2.1000    160.0000
+ 2.0  2   s3e_  si_     2.1300    177.2928
+ 2.0  2   s3e_  sp_     2.0400    175.1260
+ 2.0  2   s4e_  s4e_    2.0000    180.0000
+ 2.0  2   s4e_  s_      2.1000    160.0000
+ 2.0  2   s4e_  si_     2.1300    177.2928
+ 2.0  2   s4e_  sp_     2.0400    175.1260
+ 2.0  2   s_    s_      2.0547    180.0000
+ 2.0  2   s_    si_     2.1300    177.2928
+ 2.0  2   s_    sp_     2.0400    175.1260
+ 2.0  2   si_   si_     2.1900    144.0000
+ 2.0  2   si_   sp_     2.1000    167.4260
+ 2.0  2   sp_   sp_     2.0100    160.0000
+
+
+#quartic_bond         cff91
+
+> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4
+
+!Ver Ref    I     J       R0         K2          K3          K4
+!--- ---  ----- -----  -------    --------    --------    --------
+ 3.0 10   az    oah     1.6987    330.3950   -600.3590    662.1600
+ 3.0 10   az    oas     1.6614    378.8170   -590.1830    419.2000
+ 3.0 10   az    ob      2.2643    131.8700    462.6760    650.2020
+ 2.1  8   br    c       1.9390    151.1370      0.0000      0.0000
+ 2.1  8   c     c       1.5300    299.6700   -501.7700    679.8100
+ 1.0  1   c     c       1.5300    299.6700   -501.7700    679.8100
+ 1.0  1   c     c-      1.5483    253.0800   -449.0300    457.3200
+ 1.0  1   c     c=      1.5060    312.3517   -582.1861    339.8971
+ 1.0  1   c     c=1     1.5060    312.3517   -582.1861    339.8971
+ 1.0  1   c     c=2     1.5060    312.3517   -582.1861    339.8971
+ 2.1  8   c     c_0     1.5140    312.3719   -465.8290    473.8300
+ 1.0  1   c     c_1     1.5202    253.7067   -423.0370    396.9000
+ 2.1  8   c     cl      1.7900    194.3190      0.0000      0.0000
+ 1.0  1   c     cp      1.5010    321.9021   -521.8208    572.1628
+ 2.1  8   c     f       1.3900    403.0320      0.0000      0.0000
+ 2.1  8   c     h       1.1010    345.0000   -691.8900    844.6000
+ 1.0  1   c     h       1.1010    341.0000   -691.8900    844.6000
+ 1.0  1   c     n       1.4520    327.1657   -547.8990    526.5000
+ 1.0  1   c     n+      1.5185    293.1700   -603.7882    629.6900
+ 1.1  1   c     n=      1.4750    336.0000      0.0000      0.0000
+ 1.1  1   c     n=1     1.4750    336.0000      0.0000      0.0000
+ 1.1  1   c     n=2     1.4750    336.0000      0.0000      0.0000
+ 2.1  7   c     n_2     1.4632    319.1593   -586.3243    961.4143
+ 1.0  1   c     na      1.4570    365.8052   -699.6368    998.4842
+ 1.0  1   c     nr      1.4695    340.2400   -589.4800    854.5300
+ 1.0  1   c     o       1.4200    400.3954   -835.1951   1313.0142
+ 2.2  7   c     o_2     1.4300    326.7273   -608.5306    689.0333
+ 2.1  6   c     o_2     1.4457    326.7273   -608.5306    689.0333
+ 2.0  5   c     oz      1.4457    326.7273   -608.5306    689.0333
+ 1.0  1   c     s       1.8230    225.2768   -327.7057    488.9722
+ 2.2  9   c     si      1.8995    189.6536   -279.4210    307.5135
+ 1.0  4   c     sio     1.9073    157.0049   -237.7023    356.0328
+ 1.0  1   c+    nr      1.3834    380.4600   -814.4300   1153.3000
+ 1.0  1   c-    h       1.1331    241.0600   -574.7800    853.7500
+ 1.0  1   c-    o-      1.2339    711.3500  -1543.9000   1858.6000
+ 1.0  1   c=    c=      1.3521    545.2663  -1005.6330   1225.7415
+ 3.1 12   c=    c=1     1.3400    543.9900  -1238.2025   1644.0282
+ 1.0  1   c=    c=1     1.3521    545.2663  -1005.6330   1225.7415
+ 1.0  1   c=    c=2     1.3521    545.2663  -1005.6330   1225.7415
+ 3.1 12   c=    c_1     1.4600    270.1200   -433.2519    405.3601
+ 1.0  1   c=    h       1.0883    365.7679   -725.5404    781.6621
+ 3.1 12   c=    n_2     1.3600    380.8100   -725.2168    805.6459
+ 3.1 12   c=1   c=2     1.4400    304.9700   -519.7458    516.7039
+ 1.0  1   c=1   h       1.0883    365.7679   -725.5404    781.6621
+ 3.1 12   c=2   c=2     1.3400    543.9900  -1238.2025   1644.0282
+ 3.1 12   c=2   c_1     1.4600    270.1200   -433.2519    405.3601
+ 1.0  1   c=2   h       1.0883    365.7679   -725.5404    781.6621
+ 2.1  8   c=2   o=      1.1600   1112.0000      0.0000      0.0000
+ 2.1  8   c=2   s'      1.5526    567.3600      0.0000      0.0000
+ 2.1  8   c_0   cp      1.4890    339.3574   -655.7236    670.2362
+ 2.1  8   c_0   h       1.1220    304.8631   -623.3705    700.2828
+ 2.1  8   c_0   o_1     1.2160    823.7948  -1878.7940   2303.5311
+ 2.1  6   c_1   cp      1.4890    339.3574   -655.7236    670.2362
+ 1.0  1   c_1   h       1.1110    325.5717   -632.1990    726.0003
+ 1.0  1   c_1   n       1.4160    359.1591   -558.4730   1146.3810
+ 2.1  8   c_1   n_2     1.3660    390.6783   -768.3798    923.2418
+ 1.0  1   c_1   o       1.3649    368.7309   -832.4784   1274.0231
+ 2.1  6   c_1   o_1     1.2020    851.1403  -1918.4882   2160.7659
+ 1.0  1   c_1   o_1     1.2195    820.7018  -1875.1000   2303.7600
+ 2.1  6   c_1   o_2     1.3683    367.1481   -794.7908   1055.2319
+ 2.1  7   c_2   n_2     1.3580    440.6783   -828.3798   1423.2418
+ 2.1  7   c_2   o_1     1.2063    854.2903  -1922.3407   2101.6824
+ 2.1  7   c_2   o_2     1.3598    391.3310   -788.5655   1212.3812
+ 3.1 12   cl    p=      2.0378    158.7770   -239.1290    210.0844
+ 2.1  8   cp    cp      1.4170    470.8361   -627.6179   1327.6345
+ 2.0  5   cp    cp      1.3823    476.2720   -869.7532   1281.3640
+ 1.0  1   cp    cp      1.4314    356.0904   -627.6179   1327.6345
+ 2.1  8   cp    h       1.0982    372.8251   -803.4526    894.3173
+ 2.0  5   cp    h       1.0731    374.9058   -799.8437    899.9151
+ 2.1  7   cp    n_2     1.4390    344.0452   -652.1208   1022.2242
+ 1.0  1   cp    nh      1.3749    477.5202   -848.5592   1022.3909
+ 1.0  1   cp    nn      1.3912    447.0438   -784.5346    886.1671
+ 1.0  1   cp    np      1.3485    508.8587   -977.6914   1772.5134
+ 1.0  1   cp    o       1.3768    428.8798   -738.2351   1114.9655
+ 2.1  6   cp    o_2     1.4098    387.9119   -715.9186    660.2442
+ 1.0  1   cp    op      1.3597    547.5169   -834.0665    544.3090
+ 2.0  5   cp    oz      1.3828    387.9119   -715.9186    660.2442
+ 3.1 12   cp    p=      1.7886    197.7015   -332.2507    325.7157
+ 2.2  9   cp    si      1.8634    233.2433   -276.8692    161.6659
+ 1.0  1   cp    sp      1.7053    364.2568   -457.7758    291.1498
+ 1.1  2   cr    n=      1.2600    560.0000      0.0000      0.0000
+ 1.1  1   cr    n=1     1.2600    560.0000      0.0000      0.0000
+ 1.1  1   cr    n=2     1.2600    560.0000      0.0000      0.0000
+ 1.1  2   cr    nr      1.3200    388.0000      0.0000      0.0000
+ 2.0  5   cz    oo      1.1953    854.2903  -1922.3407   2301.6824
+ 2.0  5   cz    oz      1.3398    391.3310   -788.5655   1212.3812
+ 1.0  4   f     f       1.4200    330.3795   -647.0052    760.1593
+ 1.0  4   f     h*      0.9170    695.3795  -1736.0052   2430.1593
+ 3.1 12   f     p=      1.5632    379.1441   -882.3835   1197.9185
+ 2.1  8   h     h       0.7414    414.0000      0.0000      0.0000
+ 3.1 12   h     p=      1.3861    285.2043   -575.6851    677.8456
+ 1.0  1   h     s       1.3261    275.1123   -531.3181    562.9630
+ 2.2  9   h     si      1.4783    202.7798   -305.3603    280.2685
+ 1.0  4   h     sio     1.4802    187.1010   -280.7306    258.8998
+ 1.0  1   h*    n       1.0100    462.7500  -1053.6300   1545.7570
+ 3.1 12   h*    n=      1.0025    540.1120  -1500.2952   2431.0081
+ 1.0  1   h*    na      1.0060    466.7400  -1073.6018   1251.1056
+ 1.0  1   h*    nh      1.0053    463.9230  -1050.8070   1284.7262
+ 1.0  1   h*    nn      1.0012    465.8608  -1066.2360   1496.5647
+ 1.0  1   h*    nr      1.0023    462.3900  -1044.6000   1468.7000
+ 1.0  1   h*    o       0.9650    532.5062  -1282.9050   2004.7658
+ 1.2  3   h*    o*      0.9700    563.2800  -1428.2200   1902.1200
+ 1.0  4   h*    osi     0.9494    540.3633  -1311.8663   2132.4446
+ 1.0  1   h+    n+      1.0119    448.6300   -963.1917   1248.4000
+ 3.0 10   hb    ob      0.9513    665.5370  -1616.9700   2259.4700
+ 1.1  2   hi    nh      1.0053    463.9230  -1050.8070   1284.7262
+ 2.1  7   hn2   n_2     0.9959    495.8294  -1092.7239   1441.1290
+ 2.1  6   ho2   o_2     0.9520    534.2994  -1287.1937   1889.1396
+ 2.0  5   ho2   oz      0.9520    534.2994  -1287.1937   1889.1396
+ 3.0 10   hoa   oah     0.9421    719.2330  -1606.4200   2199.7200
+ 3.0 10   hos   osh     0.9457    702.8730  -1531.8700   1814.8300
+ 3.1 12   n     p=      1.6580    329.1660   -713.7949    902.9188
+ 3.1 12   n=    p=      1.5880    429.1660   -751.4047    767.4308
+ 1.0  1   nh    np      1.3204    646.7598  -1639.8800   6799.7099
+ 1.0  1   np    np      1.3121    513.0111   -873.6366   1634.3437
+ 2.1  8   nz    nz      1.0977   1652.4000      0.0000      0.0000
+ 3.1 12   o     p=      1.6090    333.0981   -726.6232    924.6198
+ 2.1  8   o=    o=      1.2074    847.4400      0.0000      0.0000
+ 2.1  8   o=    s'      1.4308    743.7600      0.0000      0.0000
+ 3.0 10   oas   sz      1.5923    392.6680  -1004.4800   3452.8601
+ 3.0 10   ob    sz      1.6446    393.6690   -989.8420   1461.9800
+ 3.0 10   osh   sz      1.6125    420.0240   -845.6110   1438.6300
+ 1.0  4   osi   sio     1.6562    306.1232   -517.3424    673.7067
+ 3.0 10   oss   sz      1.6155    325.4430   -943.3640   1454.6700
+ 1.0  1   s     s       2.0559    197.6560   -196.1366    644.4103
+ 2.2  9   si    si      2.3384    114.2164   -140.4212     80.7084
+
+
+#quadratic_angle      cff91_auto
+
+> E = K2 * (Theta - Theta0)^2
+
+!Ver Ref    I     J     K      Theta0       K2
+!--- ---  ----- ----- -----   --------   -------
+ 2.0  2   *     c'_   *       120.0000    65.0000
+ 2.0  2   *1    c'_   si_     120.0000    34.6000
+ 2.0  2   *2    c'_   h_      110.0000    55.0000
+ 2.0  2   *3    c'_   f_      120.0000    99.0000
+ 2.0  2   *4    c'_   s'_     123.0000    80.0000
+ 2.0  2   *5    c'_   s3e_    120.0000    40.0000
+ 2.0  2   *5    c'_   s4e_    120.0000    40.0000
+ 2.0  2   *5    c'_   s_      120.0000    40.0000
+ 2.0  2   *6    c'_   o'_     120.0000    68.0000
+ 2.0  2   *7    c'_   o_      110.0000   122.0000
+ 2.0  2   *8    c'_   n3m_    120.0000    53.5000
+ 2.0  2   *8    c'_   n4m_    120.0000    53.5000
+ 2.0  2   *8    c'_   n_      120.0000    53.5000
+ 2.0  2   *9    c'_   c3m_    120.0000    40.0000
+ 2.0  2   *9    c'_   c4m_    120.0000    40.0000
+ 2.0  2   *9    c'_   c_      120.0000    40.0000
+ 2.0  2   c_    c'_   c_      115.0000    40.0000
+ 2.0  2   c_    c'_   n3m_    114.0000    82.0000
+ 2.0  2   c_    c'_   n4m_    114.0000    82.0000
+ 2.0  2   c_    c'_   n_      114.0000    82.0000
+ 2.0  2   h_    c'_   h_      117.0200    26.3900
+ 2.0  2   h_    c'_   o'_     120.0000    55.0000
+ 2.0  2   n3m_  c'_   o'_     125.0000   145.0000
+ 2.0  2   n4m_  c'_   o'_     123.0000   145.0000
+ 2.0  2   n_    c'_   n_      120.0000   102.0000
+ 2.0  2   n_    c'_   o'_     123.0000   145.0000
+ 2.0  2   o'_   c'_   o_      123.0000   145.0000
+ 2.0  2   *     c3m_  *       109.5000    60.0000
+ 2.0  2   *1    c3m_  si_     112.3000    34.6000
+ 2.0  2   *2    c3m_  h_      109.5000    44.0000
+ 2.0  2   *3    c3m_  f_      107.8000    95.0000
+ 2.0  2   *4    c3m_  s'_     109.5000    62.0000
+ 2.0  2   *4    c3m_  s3e_    109.5000    62.0000
+ 2.0  2   *4    c3m_  s4e_    109.5000    62.0000
+ 2.0  2   *4    c3m_  s_      109.5000    62.0000
+ 2.0  2   *5    c3m_  o'_     109.5000    70.0000
+ 2.0  2   *5    c3m_  o3e_    109.5000    70.0000
+ 2.0  2   *5    c3m_  o4e_    109.5000    70.0000
+ 2.0  2   *5    c3m_  o_      109.5000    70.0000
+ 2.0  2   *6    c3m_  n3m_    109.5000    50.0000
+ 2.0  2   *6    c3m_  n4m_    109.5000    50.0000
+ 2.0  2   *6    c3m_  n_      109.5000    50.0000
+ 2.0  2   *7    c3m_  c3m_    109.5000    46.0000
+ 2.0  2   *7    c3m_  c4m_    109.5000    46.0000
+ 2.0  2   *7    c3m_  c_      109.5000    46.0000
+ 2.0  2   c3m_  c3m_  c3m_     60.0000    46.0000
+ 2.0  2   c3m_  c3m_  n3m_     60.0000    50.0000
+ 2.0  2   c3m_  c3m_  n_      112.0000    50.0000
+ 2.0  2   c3m_  c3m_  o3e_     60.0000    70.0000
+ 2.0  2   c3m_  c3m_  s3e_     60.0000    62.0000
+ 2.0  2   c4m_  c3m_  n_      112.0000    50.0000
+ 2.0  2   c_    c3m_  n_      112.0000    50.0000
+ 2.0  2   f_    c3m_  h_      107.1000    62.0000
+ 2.0  2   n3m_  c3m_  n3m_     60.0000    50.0000
+ 2.0  2   s3e_  c3m_  s3e_     60.0000    62.0000
+ 2.0  2   *     c4m_  *       109.5000    60.0000
+ 2.0  2   *1    c4m_  si_     112.3000    34.6000
+ 2.0  2   *2    c4m_  h_      109.5000    44.0000
+ 2.0  2   *3    c4m_  f_      107.8000    95.0000
+ 2.0  2   *4    c4m_  s'_     109.5000    62.0000
+ 2.0  2   *4    c4m_  s3e_    109.5000    62.0000
+ 2.0  2   *4    c4m_  s4e_    109.5000    62.0000
+ 2.0  2   *4    c4m_  s_      109.5000    62.0000
+ 2.0  2   *5    c4m_  o'_     109.5000    70.0000
+ 2.0  2   *5    c4m_  o3e_    109.5000    70.0000
+ 2.0  2   *5    c4m_  o4e_    109.5000    70.0000
+ 2.0  2   *5    c4m_  o_      109.5000    70.0000
+ 2.0  2   *6    c4m_  n3m_    109.5000    50.0000
+ 2.0  2   *6    c4m_  n4m_    109.5000    50.0000
+ 2.0  2   *6    c4m_  n_      109.5000    50.0000
+ 2.0  2   *7    c4m_  c3m_    109.5000    46.0000
+ 2.0  2   *7    c4m_  c4m_    109.5000    46.0000
+ 2.0  2   *7    c4m_  c_      109.5000    46.0000
+ 2.0  2   c3m_  c4m_  n_      112.0000    50.0000
+ 2.0  2   c4m_  c4m_  c4m_     95.0000    46.0000
+ 2.0  2   c4m_  c4m_  n4m_     88.3400    50.0000
+ 2.0  2   c4m_  c4m_  n_      112.0000    50.0000
+ 2.0  2   c4m_  c4m_  o4e_     91.8400    70.0000
+ 2.0  2   c4m_  c4m_  o_      121.0000    46.0000
+ 2.0  2   c4m_  c4m_  s4e_     94.5900    62.0000
+ 2.0  2   c_    c4m_  n_      112.0000    50.0000
+ 2.0  2   f_    c4m_  h_      107.1000    62.0000
+ 2.0  2   n4m_  c4m_  n4m_     88.4000    50.0000
+ 2.0  2   n4m_  c4m_  o4m_     90.0000    70.0000
+ 2.0  2   n4m_  c4m_  s4m_     89.0000    62.0000
+ 2.0  2   o4e_  c4m_  o4e_     90.0000    70.0000
+ 2.0  2   o4e_  c4m_  s4e_     89.0000    70.0000
+ 2.0  2   s4e_  c4m_  s4e_     91.0000    62.0000
+ 2.0  2   *     c=_   *       120.0000    60.0000
+ 2.0  2   *1    c=_   si_     120.0000    34.6000
+ 2.0  2   *2    c=_   h_      120.0000    37.5000
+ 2.0  2   *3    c=_   f_      120.0000    96.0000
+ 2.0  2   *4    c=_   s'_     120.0000    40.0000
+ 2.0  2   *4    c=_   s3e_    120.0000    40.0000
+ 2.0  2   *4    c=_   s4e_    120.0000    40.0000
+ 2.0  2   *4    c=_   s_      120.0000    40.0000
+ 2.0  2   *5    c=_   o'_     120.0000    68.0000
+ 2.0  2   *5    c=_   o_      120.0000    68.0000
+ 2.0  2   *6    c=_   n3m_    120.0000    90.0000
+ 2.0  2   *6    c=_   n4m_    120.0000    90.0000
+ 2.0  2   *6    c=_   n_      120.0000    90.0000
+ 2.0  2   *7    c=_   c3m_    120.0000    36.2000
+ 2.0  2   *7    c=_   c4m_    120.0000    36.2000
+ 2.0  2   *7    c=_   c_      120.0000    36.2000
+ 2.0  2   *     c_    *       109.5000    60.0000
+ 2.0  2   *1    c_    si_     112.3000    34.6000
+ 2.0  2   *2    c_    h_      109.5000    44.0000
+ 2.0  2   *3    c_    f_      107.8000    95.0000
+ 2.0  2   *4    c_    s'_     109.5000    62.0000
+ 2.0  2   *4    c_    s3m_    109.5000    62.0000
+ 2.0  2   *4    c_    s4m_    109.5000    62.0000
+ 2.0  2   *4    c_    s_      109.5000    62.0000
+ 2.0  2   *5    c_    o_      109.5000    70.0000
+ 2.0  2   *6    c_    n3m_    109.5000    50.0000
+ 2.0  2   *6    c_    n4m_    109.5000    50.0000
+ 2.0  2   *6    c_    n_      109.5000    50.0000
+ 2.0  2   *7    c_    c3m_    109.5000    46.0000
+ 2.0  2   *7    c_    c4m_    109.5000    46.0000
+ 2.0  2   *7    c_    c_      109.5000    46.0000
+ 2.0  2   c3m_  c_    n_      114.0000    50.0000
+ 2.0  2   c4m_  c_    n_      114.0000    50.0000
+ 2.0  2   c_    c_    n3m_    114.0000    50.0000
+ 2.0  2   c_    c_    n4m_    114.0000    50.0000
+ 2.0  2   c_    c_    n_      114.0000    50.0000
+ 2.0  2   c_    c_    o_      110.5000    46.0000
+ 2.0  2   c_    c_    s_      115.0000    46.0000
+ 2.0  2   f_    c_    h_      107.1000    62.0000
+ 2.0  2   *     cp_   *       120.0000    65.0000
+ 2.0  2   *1    cp_   si_     120.0000    34.6000
+ 2.0  2   *2    cp_   h_      120.0000    37.0000
+ 2.0  2   *3    cp_   f_      120.0000    99.0000
+ 2.0  2   *4    cp_   s'_     120.0000    60.0000
+ 2.0  2   *4    cp_   s3e_    120.0000    89.0000
+ 2.0  2   *4    cp_   s4e_    120.0000    89.0000
+ 2.0  2   *4    cp_   s_      120.0000    89.0000
+ 2.0  2   *5    cp_   o'_     120.0000    60.0000
+ 2.0  2   *5    cp_   o_      120.0000    60.0000
+ 2.0  2   *6    cp_   n3m_    120.0000   102.0000
+ 2.0  2   *6    cp_   n4m_    120.0000   102.0000
+ 2.0  2   *6    cp_   n_      120.0000   102.0000
+ 2.0  2   *7    cp_   c3m_    120.0000    80.0000
+ 2.0  2   *7    cp_   c4m_    120.0000    80.0000
+ 2.0  2   *7    cp_   c_      120.0000    80.0000
+ 2.0  2   c_    cp_   s_      114.0000    89.0000
+ 2.0  2   *     ct_   *       180.0000   200.0000
+ 2.0  2   *     n3m_  *       109.0000    80.0000
+ 2.0  2   *1    n3m_  si_     109.0000    41.6000
+ 2.0  2   *2    n3m_  f_      109.0000    80.0000
+ 2.0  2   *3    n3m_  h_      110.0000    41.6000
+ 2.0  2   *4    n3m_  s'_     114.0000    80.0000
+ 2.0  2   *5    n3m_  s3e_    109.0000    80.0000
+ 2.0  2   *5    n3m_  s4e_    109.0000    80.0000
+ 2.0  2   *5    n3m_  s_      109.0000    80.0000
+ 2.0  2   *6    n3m_  o'_     114.0000    80.0000
+ 2.0  2   *7    n3m_  o_      109.0000    80.0000
+ 2.0  2   *8    n3m_  n3m_    109.0000    80.0000
+ 2.0  2   *8    n3m_  n4m_    109.0000    80.0000
+ 2.0  2   *8    n3m_  n_      109.0000    80.0000
+ 2.0  2   *9    n3m_  c_      114.0000    80.0000
+ 2.0  2   c3m_  n3m_  c3m_     60.0000    80.0000
+ 2.0  2   c3m_  n3m_  c_      113.0000    80.0000
+ 2.0  2   c3m_  n3m_  h_      110.0000    41.6000
+ 2.0  2   *     n4m_  *       109.0000    80.0000
+ 2.0  2   *1    n4m_  si_     109.0000    41.6000
+ 2.0  2   *2    n4m_  f_      109.0000    80.0000
+ 2.0  2   *3    n4m_  h_      110.0000    41.6000
+ 2.0  2   *4    n4m_  s'_     114.0000    80.0000
+ 2.0  2   *5    n4m_  s3e_    109.0000    80.0000
+ 2.0  2   *5    n4m_  s4e_    109.0000    80.0000
+ 2.0  2   *5    n4m_  s_      109.0000    80.0000
+ 2.0  2   *6    n4m_  o'_     114.0000    80.0000
+ 2.0  2   *7    n4m_  o_      109.0000    80.0000
+ 2.0  2   *8    n4m_  n3m_    109.0000    80.0000
+ 2.0  2   *8    n4m_  n4m_    109.0000    80.0000
+ 2.0  2   *8    n4m_  n_      109.0000    80.0000
+ 2.0  2   *9    n4m_  c_      110.0000    80.0000
+ 2.0  2   c4m_  n4m_  c4m_     91.3800    80.0000
+ 2.0  2   c4m_  n4m_  h_      110.0000    41.6000
+ 2.0  2   *     n_    *       120.0000    50.0000
+ 2.0  2   *1    n_    si_     120.0000    35.0000
+ 2.0  2   *2    n_    f_      120.0000    50.0000
+ 2.0  2   *3    n_    h_      122.0000    35.0000
+ 2.0  2   *4    n_    s'_     120.0000    70.0000
+ 2.0  2   *5    n_    s3e_    120.0000    50.0000
+ 2.0  2   *5    n_    s4e_    120.0000    50.0000
+ 2.0  2   *5    n_    s_      120.0000    50.0000
+ 2.0  2   *6    n_    o'_     120.0000    80.0000
+ 2.0  2   *7    n_    o_      120.0000    50.0000
+ 2.0  2   *8    n_    n_      120.0000    50.0000
+ 2.0  2   *9    n_    c3m_    120.0000    50.0000
+ 2.0  2   *9    n_    c4m_    120.0000    50.0000
+ 2.0  2   *9    n_    c_      120.0000    50.0000
+ 2.0  2   *     na_   *       109.0000    80.0000
+ 2.0  2   *1    na_   si_     109.0000    41.6000
+ 2.0  2   *2    na_   f_      109.0000    80.0000
+ 2.0  2   *3    na_   h_      110.0000    41.6000
+ 2.0  2   *4    na_   s'_     114.0000    80.0000
+ 2.0  2   *5    na_   s3e_    109.0000    80.0000
+ 2.0  2   *5    na_   s4e_    109.0000    80.0000
+ 2.0  2   *5    na_   s_      109.0000    80.0000
+ 2.0  2   *6    na_   o'_     114.0000    80.0000
+ 2.0  2   *7    na_   o_      109.0000    80.0000
+ 2.0  2   *8    na_   n3m_    109.0000    80.0000
+ 2.0  2   *8    na_   n4m_    109.0000    80.0000
+ 2.0  2   *8    na_   n_      109.0000    80.0000
+ 2.0  2   *9    na_   c3m_    109.0000    80.0000
+ 2.0  2   *9    na_   c4m_    109.0000    80.0000
+ 2.0  2   *9    na_   c_      109.0000    80.0000
+ 2.0  2   *     np_   *       120.0000    75.0000
+ 2.0  2   *1    np_   si_     120.0000    27.5000
+ 2.0  2   *2    np_   f_      120.0000    75.0000
+ 2.0  2   *3    np_   h_      120.0000    27.5000
+ 2.0  2   *4    np_   s'_     120.0000    75.0000
+ 2.0  2   *4    np_   s3e_    120.0000    75.0000
+ 2.0  2   *4    np_   s4e_    120.0000    75.0000
+ 2.0  2   *4    np_   s_      120.0000    75.0000
+ 2.0  2   *5    np_   o'_     120.0000    75.0000
+ 2.0  2   *5    np_   o_      120.0000    75.0000
+ 2.0  2   *6    np_   n_      120.0000    75.0000
+ 2.0  2   *7    np_   c3m_    120.0000    75.0000
+ 2.0  2   *7    np_   c4m_    120.0000    75.0000
+ 2.0  2   *7    np_   c_      120.0000    75.0000
+ 2.0  2   *     nt_   *       180.0000    50.0000
+ 2.0  2   h_    o*_   h_      104.5000    50.0000
+ 2.0  2   c3m_  o3e_  c3m_     58.9580    60.0000
+ 2.0  2   c4m_  o4e_  c4m_     91.7370    60.0000
+ 2.0  2   *     o_    *       109.5000    60.0000
+ 2.0  2   *1    o_    si_     124.1000    56.4000
+ 2.0  2   *2    o_    h_      109.0000    58.5000
+ 2.0  2   *3    o_    f_      109.5000    60.0000
+ 2.0  2   *4    o_    s'_     109.5000    60.0000
+ 2.0  2   *4    o_    s3e_    109.5000    60.0000
+ 2.0  2   *4    o_    s4e_    109.5000    60.0000
+ 2.0  2   *4    o_    s_      109.5000    60.0000
+ 2.0  2   *5    o_    o'_     109.5000    60.0000
+ 2.0  2   *5    o_    o_      109.5000    60.0000
+ 2.0  2   *6    o_    n3m_    120.0000    72.0000
+ 2.0  2   *6    o_    n4m_    120.0010    72.0000
+ 2.0  2   *6    o_    n_      120.0000    72.0000
+ 2.0  2   *7    o_    c3m_    109.5000    60.0000
+ 2.0  2   *7    o_    c4m_    109.5000    60.0000
+ 2.0  2   *7    o_    c_      109.5000    60.0000
+ 2.0  2   si    o_    si_     149.8000    31.1000
+ 2.0  2   *     op_   *       108.0000    75.0000
+ 2.0  2   *1    op_   si_     106.0000    27.5000
+ 2.0  2   *     p_    *       109.5000    45.0000
+ 2.0  2   *1    p_    si_     109.5000    30.0000
+ 2.0  2   *2    p_    h_      109.5000    45.0000
+ 2.0  2   *3    p_    f_      109.5000    45.0000
+ 2.0  2   *4    p_    s'_     120.0000   100.0000
+ 2.0  2   *5    p_    s_      109.5000    45.0000
+ 2.0  2   *6    p_    o'_     120.0000   110.0000
+ 2.0  2   *7    p_    o_      109.5000    45.0000
+ 2.0  2   *8    p_    n_      109.5000    45.0000
+ 2.0  2   *9    p_    c3m_    109.5000    45.0000
+ 2.0  2   *9    p_    c4m_    109.5000    45.0000
+ 2.0  2   *9    p_    c_      109.5000    45.0000
+ 2.0  2   *     s3e_  *       109.5000    75.0000
+ 2.0  2   *1    s3e_  si_     109.5000    48.0000
+ 2.0  2   *2    s3e_  h_      112.0000    31.8000
+ 2.0  2   *3    s3e_  f_      109.5000    75.0000
+ 2.0  2   *4    s3e_  s'_     109.5000    75.0000
+ 2.0  2   *4    s3e_  s3e_    103.5000    75.0000
+ 2.0  2   *4    s3e_  s4e_    103.5000    75.0000
+ 2.0  2   *4    s3e_  s_      109.5000    75.0000
+ 2.0  2   *5    s3e_  o'_     113.1000    42.3000
+ 2.0  2   *5    s3e_  o_      113.1000    42.3000
+ 2.0  2   *6    s3e_  n3m_    113.1000    42.3000
+ 2.0  2   *6    s3e_  n4m_    113.1000    42.3000
+ 2.0  2   *6    s3e_  n_      113.1000    42.3000
+ 2.0  2   *7    s3e_  c3m_     99.0000    58.0000
+ 2.0  2   *7    s3e_  c4m_     99.0000    58.0000
+ 2.0  2   *7    s3e_  c_       99.0000    58.0000
+ 2.0  2   c3m_  s3e_  c3m_     44.5000    58.0000
+ 2.0  2   *     s4e_  *       109.5000    75.0000
+ 2.0  2   *1    s4e_  si_     109.5000    48.0000
+ 2.0  2   *2    s4e_  h_      112.0000    31.8000
+ 2.0  2   *3    s4e_  f_      109.5000    75.0000
+ 2.0  2   *4    s4e_  s'_     109.5000    75.0000
+ 2.0  2   *4    s4e_  s3e_    103.5000    75.0000
+ 2.0  2   *4    s4e_  s4e_    103.5000    75.0000
+ 2.0  2   *4    s4e_  s_      109.5000    75.0000
+ 2.0  2   *5    s4e_  o'_     113.1000    42.3000
+ 2.0  2   *5    s4e_  o_      113.1000    42.3000
+ 2.0  2   *6    s4e_  n3m_    113.1000    42.3000
+ 2.0  2   *6    s4e_  n4m_    113.1000    42.3000
+ 2.0  2   *6    s4e_  n_      113.1000    42.3000
+ 2.0  2   *7    s4e_  c3m_     99.0000    58.0000
+ 2.0  2   *7    s4e_  c4m_     99.0000    58.0000
+ 2.0  2   *7    s4e_  c_       99.0000    58.0000
+ 2.0  2   c4m_  s4e_  c4m_     85.9200    58.0000
+ 2.0  2   *     s_    *       109.5000    50.0000
+ 2.0  2   *1    s_    si_     109.5000    48.0000
+ 2.0  2   *2    s_    h_      112.0000    31.8000
+ 2.0  2   *3    s_    f_      109.5000    75.0000
+ 2.0  2   *4    s_    s'_     109.5000    75.0000
+ 2.0  2   *4    s_    s3e_    103.5000    75.0000
+ 2.0  2   *4    s_    s4e_    103.5000    75.0000
+ 2.0  2   *4    s_    s_      103.5000    75.0000
+ 2.0  2   *5    s_    o'_     113.1000    42.3000
+ 2.0  2   *5    s_    o_      113.1000    42.3000
+ 2.0  2   *6    s_    n3m_    113.1000    42.3000
+ 2.0  2   *6    s_    n4m_    113.1000    42.3000
+ 2.0  2   *6    s_    n_      113.1000    42.3000
+ 2.0  2   *7    s_    c3m_     99.0000    58.0000
+ 2.0  2   *7    s_    c4m_     99.0000    58.0000
+ 2.0  2   *7    s_    c_      102.0000    58.0000
+ 2.0  2   *     si_   *       113.5000    44.4000
+ 2.0  2   *1    si_   si_     113.4000    33.3000
+ 2.0  2   *2    si_   h_      112.0000    31.8000
+ 2.0  2   *3    si_   f_      117.3000    44.1000
+ 2.0  2   *4    si_   s_      113.1000    42.3000
+ 2.0  2   *5    si_   o_      113.1000    42.3000
+ 2.0  2   *6    si_   n_      113.5000    44.4000
+ 2.0  2   *7    si_   c3m_    113.5000    44.4000
+ 2.0  2   *7    si_   c4m_    113.5000    44.4000
+ 2.0  2   *7    si_   c_      113.5000    44.4000
+ 2.0  2   *     sp_   *        92.5670   120.0000
+ 2.0  2   *1    sp_   si_      96.0000    48.0000
+ 2.0  2   *2    sp_   h_       96.0000    48.0000
+ 2.0  2   *3    sp_   f_       92.5670   126.5060
+ 2.0  2   *4    sp_   s'_      92.5670   126.5060
+ 2.0  2   *4    sp_   s_       92.5670   126.5060
+ 2.0  2   *5    sp_   o'_      92.5670   126.5060
+ 2.0  2   *5    sp_   o_       92.5670   126.5060
+ 2.0  2   *6    sp_   n_       92.5670   126.5060
+ 2.0  2   *7    sp_   c3m_     92.5670   126.5060
+ 2.0  2   *7    sp_   c4m_     92.5670   126.5060
+ 2.0  2   *7    sp_   c_       92.5670   126.5060
+
+
+#quartic_angle        cff91
+
+> Delta = Theta - Theta0
+> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4
+
+!Ver Ref    I     J     K      Theta0       K2         K3         K4
+!--- ---  ----- ----- -----   --------   --------   --------   --------
+ 3.0 10   oah   az    oah     119.5540    56.2161    67.5146    75.6704
+ 3.0 10   oah   az    oas     135.8500     1.5716   -23.2602    24.2341
+ 3.0 10   oah   az    ob       96.9383    41.2978   -101.1850   180.8230
+ 3.0 10   oas   az    oas     114.1500   112.9470   -37.6330    22.7467
+ 3.0 10   oas   az    ob       97.0360    73.0531   -31.9551     5.5982
+ 3.0 10   ob    az    ob       97.0360    73.0531   -31.9551     5.5982
+ 2.1  8   br    c     br      109.6985    71.9700     0.0000     0.0000
+ 2.1  8   br    c     c       109.1026    64.7730     0.0000     0.0000
+ 2.1  8   br    c     cl      111.6408    71.9700     0.0000     0.0000
+ 2.1  8   br    c     f       109.1026    71.9700     0.0000     0.0000
+ 2.1  8   br    c     h       106.9999    46.0608     0.0000     0.0000
+ 1.0  1   c     c     c       112.6700    39.5160    -7.4430    -9.5583
+ 1.0  1   c     c     c-      104.4900    31.3750    -4.4023    -6.5271
+ 1.0  1   c     c     c=      111.7600    45.7026   -10.6396    -9.9121
+ 1.0  1   c     c     c=1     111.7600    45.7026   -10.6396    -9.9121
+ 1.0  1   c     c     c=2     111.7600    45.7026   -10.6396    -9.9121
+ 1.0  1   c     c     c_0     108.4000    43.9594    -8.3924    -9.3379
+ 2.1  8   c     c     c_1     108.5295    51.9747    -9.4851   -10.9985
+ 2.1  8   c     c     cl      107.0000    61.1745     0.0000     0.0000
+ 1.3  1   c     c     cp      108.4000    43.9594    -8.3924    -9.3379
+ 2.1  8   c     c     f       109.2000    68.3715     0.0000     0.0000
+ 1.0  1   c     c     h       110.7700    41.4530   -10.6040     5.1290
+ 1.0  1   c     c     n       114.3018    42.6589   -10.5464    -9.3243
+ 1.0  1   c     c     n+      112.1300    66.4520     4.8694    37.7860
+ 1.1  1   c     c     n=      117.2847    55.4431     0.0000     0.0000
+ 2.1  7   c     c     n_2     109.8300    76.8966   -48.7334    18.0162
+ 1.0  1   c     c     na      111.9100    60.7147   -13.3366   -13.0785
+ 1.0  1   c     c     nr      117.3500    55.0400     0.0000     0.0000
+ 1.0  1   c     c     o       111.2700    54.5381    -8.3642   -13.0838
+ 2.1  6   c     c     o_2     107.4100    63.3907   -13.4513     1.6650
+ 2.0  5   c     c     oz      105.4100    63.3907   -13.4513     0.0000
+ 1.0  1   c     c     s       112.5642    47.0276   -10.6790   -10.1687
+ 2.2  9   c     c     si      112.6700    39.5160    -7.4430     0.0000
+ 1.0  1   c-    c     h       109.6700    37.9190    -7.3877    -8.0694
+ 1.3  1   c-    c     n       100.5663    52.0966    -5.2642   -10.7045
+ 1.0  1   c=    c     c=      113.0100    44.2251   -10.2683    -9.5886
+ 1.0  1   c=    c     c=1     113.0100    44.2251   -10.2683    -9.5886
+ 1.0  1   c=    c     c=2     113.0100    44.2251   -10.2683    -9.5886
+ 1.0  1   c=    c     h       110.0600    41.2784   -14.2963     5.2229
+ 1.0  1   c=1   c     c=1     113.0100    44.2251   -10.2683    -9.5886
+ 1.0  1   c=1   c     c=2     113.0100    44.2251   -10.2683    -9.5886
+ 1.0  1   c=1   c     h       110.0600    41.2784   -14.2963     5.2229
+ 1.0  1   c=2   c     c=2     113.0100    44.2251   -10.2683    -9.5886
+ 1.0  1   c=2   c     h       110.0600    41.2784   -14.2963     5.2229
+ 1.0  1   c_0   c     cp      108.4000    43.9594    -8.3924    -9.3379
+ 1.0  1   c_0   c     h       107.8594    38.0833   -17.5074     0.0000
+ 1.0  1   c_0   c     o       106.1764    74.4143   -12.6018   -48.7850
+ 2.1  8   c_1   c     h       107.7336    40.6099   -28.8121     0.0000
+ 1.0  1   c_1   c     n       100.5663    52.0966    -5.2642   -10.7045
+ 1.3  1   c_1   c     n+      100.5663    52.0966    -5.2642   -10.7045
+ 2.1  8   cl    c     cl      111.6408    71.9700     0.0000     0.0000
+ 2.1  8   cl    c     f       109.1026    71.9700     0.0000     0.0000
+ 2.1  8   cl    c     h       107.9968    51.0987     0.0000     0.0000
+ 1.5  4   cp    c     cp      111.0000    44.3234    -9.4454     0.0000
+ 1.0  1   cp    c     h       111.0000    44.3234    -9.4454     0.0000
+ 2.1  8   f     c     f       109.1026    71.9700     0.0000     0.0000
+ 2.1  8   f     c     h       108.5010    57.5760     0.0000     0.0000
+ 1.0  1   h     c     h       107.6600    39.6410   -12.9210    -2.4318
+ 1.0  1   h     c     n       108.9372    57.4010     2.9374     0.0000
+ 1.0  1   h     c     n+      105.8500    72.2630   -28.1923     0.0000
+ 1.1  1   h     c     n=      107.4989    62.7484     0.0000     0.0000
+ 1.1  1   h     c     n=1     107.4989    62.7484     0.0000     0.0000
+ 1.1  1   h     c     n=2     107.4989    62.7484     0.0000     0.0000
+ 2.1  7   h     c     n_2     108.5330    66.9202   -13.6480    10.3280
+ 1.0  1   h     c     na      110.6204    51.3137    -6.7198    -2.6003
+ 1.0  1   h     c     nr      107.5000    62.6790     0.0000     0.0000
+ 1.0  1   h     c     o       108.7280    58.5446   -10.8088   -12.4006
+ 2.1  6   h     c     o_2     107.6880    65.4801   -10.3498     5.8866
+ 2.0  5   h     c     oz      107.6880    70.4801   -10.3498     0.0000
+ 1.0  1   h     c     s       107.8522    51.4949   -13.5270     7.0260
+ 2.2  9   h     c     si      112.0355    28.7721   -13.9523     0.0000
+ 1.0  4   h     c     sio     111.5360    30.2481   -15.5255     0.0000
+ 1.0  1   s     c     s       111.5000    27.9677     0.0000     0.0000
+ 1.0  1   nr    c+    nr      117.4500    83.9840     0.0000     0.0000
+ 1.0  1   c     c-    o-      115.0600    59.0960   -15.1430   -12.9820
+ 1.0  1   h     c-    o-      112.7500    61.1530   -14.0190   -13.2380
+ 1.0  1   o-    c-    o-      130.0100   111.2900   -52.3390   -28.1070
+ 1.0  1   c     c=    c       121.0100    29.2704   -10.1175    -6.7906
+ 1.0  1   c     c=    c=      126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=    c=1     126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=    c=2     126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=    h       117.2700    30.0944    -8.0826    -8.6781
+ 3.1 12   c=    c=    c=      117.6000    56.4800   -16.2283   -12.6333
+ 3.1 12   c=    c=    c_1     121.1000    66.1100   -22.0206   -15.2133
+ 1.0  1   c=    c=    h       124.8800    35.2766   -17.7740    -1.6215
+ 3.1 12   c=    c=    n_2     121.0000    55.9100   -18.5471   -12.8549
+ 1.0  1   c=1   c=    h       124.8800    35.2766   -17.7740    -1.6215
+ 1.0  1   c=2   c=    h       124.8800    35.2766   -17.7740    -1.6215
+ 3.1 12   c_1   c=    h       120.3000    35.7000   -11.5062    -8.1591
+ 1.0  1   h     c=    h       115.4900    29.6363   -12.4853    -6.2218
+ 3.1 12   h     c=    n_2     115.7000    38.2900   -10.1050    -8.4480
+ 2.1  8   o-    c=    o-      180.0000   200.0000     0.0000     0.0000
+ 2.1  8   s'    c=    s'      180.0000    70.0000     0.0000     0.0000
+ 1.0  1   c     c=1   c       121.0100    29.2704   -10.1175    -6.7906
+ 1.0  1   c     c=1   c=      126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=1   c=1     126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=1   c=2     126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=1   h       117.2700    30.0944    -8.0826    -8.6781
+ 1.0  1   c=    c=1   h       124.8800    35.2766   -17.7740    -1.6215
+ 1.0  1   c=1   c=1   h       124.8800    35.2766   -17.7740    -1.6215
+ 1.0  1   c=2   c=1   h       124.8800    35.2766   -17.7740    -1.6215
+ 1.0  1   h     c=1   h       115.4900    29.6363   -12.4853    -6.2218
+ 1.0  1   c     c=2   c       121.0100    29.2704   -10.1175    -6.7906
+ 1.0  1   c     c=2   c=      126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=2   c=1     126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=2   c=2     126.2600    43.8250   -27.7266     1.0056
+ 1.0  1   c     c=2   h       117.2700    30.0944    -8.0826    -8.6781
+ 1.0  1   c=    c=2   h       124.8800    35.2766   -17.7740    -1.6215
+ 1.0  1   c=1   c=2   h       124.8800    35.2766   -17.7740    -1.6215
+ 1.0  1   c=2   c=2   h       124.8800    35.2766   -17.7740    -1.6215
+ 1.0  1   h     c=2   h       115.4900    29.6363   -12.4853    -6.2218
+ 1.0  1   c     c_0   c       110.5884    34.6214    -7.0939    -7.4032
+ 1.0  1   c     c_0   cp      110.5884    34.6214    -7.0939    -7.4032
+ 1.0  1   c     c_0   h       106.2000    27.4878    -1.9350    14.5545
+ 1.0  1   c     c_0   o_1     119.3000    65.1016   -17.9766     0.0000
+ 1.0  1   cp    c_0   cp      110.5884    34.6214    -7.0939    -7.4032
+ 1.0  1   cp    c_0   h       106.2000    27.4878    -1.9350    14.5545
+ 1.0  1   cp    c_0   o_1     119.3000    65.1016   -17.9766     0.0000
+ 1.0  1   h     c_0   h       108.6000    40.0764    -6.8139    -8.4349
+ 1.0  1   h     c_0   o_1     116.5000    59.6420   -21.9179     0.0000
+ 2.1  8   c     c_1   n_2     116.9257    39.4193   -10.9945    -8.7733
+ 2.1  8   c     c_1   o_1     123.1451    55.5431   -17.2123     0.1348
+ 2.1  8   c     c_1   o_2     100.3182    38.8631    -3.8323    -7.9802
+ 3.1 12   c=    c_1   n_2     113.6000    41.1200    -9.8283    -8.9479
+ 3.1 12   c=    c_1   o_1     125.9000    46.0600   -18.5463   -11.0998
+ 2.1  8   cp    c_1   n_2     108.4400    84.8377   -19.9640     2.7405
+ 2.1  6   cp    c_1   o_1     125.5320    72.3167   -16.0650     2.0818
+ 2.1  6   cp    c_1   o_2     108.4400    84.8377   -19.9640     2.7405
+ 2.1  8   h     c_1   n_2     110.3935    52.1647   -18.4845     0.0000
+ 2.1  8   h     c_1   o_1     117.8326    45.9187   -22.5264     0.0000
+ 2.1  8   h     c_1   o_2     110.5209    32.3751    -0.6174    -6.5639
+ 1.0  1   n     c_1   n       122.5292   104.0857   -36.7315   -24.2616
+ 1.0  1   n     c_1   o_1     125.5420    92.5720   -34.4800   -11.1871
+ 2.1  8   n_2   c_1   o_1     125.5320   101.8765   -41.8094     0.0000
+ 1.0  1   o     c_1   o_1     118.9855    98.6813   -22.2485    10.3673
+ 2.1  6   o_1   c_1   o_2     120.7970    95.3446   -32.2869     6.3778
+ 2.1  7   n_2   c_2   n_2     114.5292   104.0857   -36.7315    24.2616
+ 2.1  7   n_2   c_2   o_1     125.5320   101.8765   -41.8094     7.7236
+ 2.1  7   n_2   c_2   o_2     108.4400   112.4403   -59.9730    38.3067
+ 2.1  7   o_1   c_2   o_2     120.7970    95.3446   -32.2869     6.3778
+ 2.1  7   o_2   c_2   o_2     109.4930   137.9111   -39.8755    59.0768
+ 1.0  1   c     cp    cp      120.0500    44.7148   -22.7352     0.0000
+ 1.3  1   c     cp    np      120.0500    44.7148   -22.7352     0.0000
+ 1.0  1   c_0   cp    cp      108.4000    43.9594    -8.3924    -9.3379
+ 2.1  6   c_1   cp    cp      116.0640    71.2598   -15.8273     2.0506
+ 1.0  1   cp    cp    cp      118.9000    61.0226   -34.9931     0.0000
+ 1.0  1   cp    cp    h       117.9400    35.1558   -12.4682     0.0000
+ 2.1  7   cp    cp    n_2     120.7640    73.2738   -27.4033    13.3920
+ 1.0  1   cp    cp    nh      112.5900    78.6418   -16.3888     0.0000
+ 1.0  1   cp    cp    nn      121.4584    61.0647   -21.6172     0.0000
+ 1.0  1   cp    cp    np      116.5100    76.6970   -35.3868     0.0000
+ 1.0  1   cp    cp    o       123.4200    73.6781   -21.6787     0.0000
+ 2.1  6   cp    cp    o_2     117.1400    33.0391   -14.7807     3.8573
+ 1.0  1   cp    cp    op      104.1700   101.3206   -17.3072     0.0000
+ 2.0  5   cp    cp    oz      120.1400    33.0391   -14.7807     0.0000
+ 3.1 12   cp    cp    p=      120.0007    47.8413   -15.2288   -10.9066
+ 2.2  9   cp    cp    si      120.0000    30.4689   -23.5439     0.0000
+ 1.0  1   cp    cp    sp      105.5300    96.2006   -44.9267     0.0000
+ 1.0  1   h     cp    nh      109.8000    43.8408    -9.5153     0.0000
+ 1.0  1   h     cp    np      110.5500    40.8275   -13.0318     0.0000
+ 1.0  1   h     cp    op      106.1700    48.0995    -9.0144     0.0000
+ 1.0  1   h     cp    sp      115.9800    36.7902   -13.1342     0.0000
+ 1.0  1   nh    cp    nh      105.0080   107.0693   -27.7154     0.0000
+ 1.0  1   nh    cp    np      108.9100    98.8519    -5.7502     0.0000
+ 1.0  1   nn    cp    np      118.5414    56.9522    -7.2655     0.0000
+ 1.0  1   np    cp    np      115.3800    85.4923    -6.5225     0.0000
+ 1.0  1   np    cp    op      104.0100   104.4800     0.0000     0.0000
+ 1.0  1   np    cp    sp      114.2300    92.3110   -35.5956     0.0000
+ 1.1  1   n=    cr    nr      125.5320   101.8765   -41.8094     0.0000
+ 1.1  1   n=1   cr    nr      125.5320   101.8765   -41.8094     0.0000
+ 1.1  1   n=2   cr    nr      125.5320   101.8765   -41.8094     0.0000
+ 1.1  1   nr    cr    nr      122.5292   104.0857   -36.7315   -24.2616
+ 2.0  5   oo    cz    oz      120.0510    97.3782   -26.5619     0.0000
+ 2.0  5   oz    cz    oz      109.4930   137.9111   -39.8755    59.0768
+ 1.0  1   c     n     c       111.5635    39.6084    -8.5459    -8.5152
+ 1.0  1   c     n     c_1     111.0372    31.8958    -6.6942    -6.8370
+ 1.0  1   c     n     h*      113.8683    45.9271   -20.0824     0.0000
+ 3.1 12   c     n     p=      120.0833    25.0010    -6.1167    -5.4570
+ 1.0  1   c_1   n     c_1     121.9556    76.3105   -26.3166   -17.6944
+ 1.0  1   c_1   n     h*      117.9607    37.4964    -8.1837     0.0000
+ 1.0  1   h*    n     h*      116.9402    37.5749    -8.6676     0.0000
+ 3.1 12   h*    n     p=      114.0833    25.0010    -6.1167    -5.4570
+ 1.0  1   c     n+    c       109.7700    44.8220    -3.9132     0.0000
+ 1.0  1   c     n+    h+      110.5100    49.2170   -12.2153   -18.9667
+ 1.0  1   h+    n+    h+      106.1100    45.3280   -14.0474     1.9350
+ 1.1  1   c     n=    cr      117.0900    31.6888     0.0000     0.0000
+ 3.1 12   h*    n=    p=      120.0000    26.0683    -8.2978    -5.9429
+ 3.1 12   p=    n=    p=      118.2000    36.0683    -7.6881    -5.8576
+ 2.1  8   c     n_2   c_1     122.7520    60.4647   -29.6188     0.0000
+ 2.1  7   c     n_2   c_2     122.7520    60.4647   -29.6188     5.3290
+ 2.1  7   c     n_2   hn2     120.1350    29.2218   -14.1448     7.2380
+ 3.1 12   c=    n_2   c_1     125.1000    67.5900   -26.3889   -16.1536
+ 3.1 12   c=    n_2   hn2     120.1000    52.1200   -16.6595   -11.8919
+ 2.1  8   c_1   n_2   cp      116.6260    42.4711   -10.4269     0.0000
+ 2.1  8   c_1   n_2   hn2     122.9480    40.4820   -16.2028     0.0000
+ 2.1  7   c_2   n_2   cp      120.0700    47.1131   -32.5592    13.1257
+ 2.1  7   c_2   n_2   hn2     122.9480    40.4820   -16.2028     8.3280
+ 2.1  7   cp    n_2   hn2     116.3230    18.3123    -7.8325     5.3290
+ 2.1  7   hn2   n_2   hn2     122.3730    27.6081   -10.3291     9.2800
+ 1.0  1   c     na    c       112.4436    47.2337   -10.6612   -10.2062
+ 1.0  1   c     na    h*      110.9538    50.8652    -4.4522   -10.0298
+ 1.0  1   h*    na    h*      107.0671    45.2520    -7.5558    -9.5120
+ 1.0  1   cp    nh    cp      106.0100   109.7746    -9.0636     0.0000
+ 1.0  1   cp    nh    h*      109.3800    47.0120   -17.3556     0.0000
+ 1.0  1   cp    nh    np      109.3900   119.1811     0.0000     0.0000
+ 1.0  1   h*    nh    np       99.4530    41.6499    -5.7422     0.0000
+ 1.0  1   cp    nn    h*      111.8725    40.8369   -15.6673     0.0000
+ 1.0  1   h*    nn    h*      107.5130    42.5182   -21.7566    -4.3372
+ 1.0  1   cp    np    cp      111.6800    84.5159   -48.5528     0.0000
+ 1.0  1   cp    np    nh      108.2200   119.0383   -24.2061     0.0000
+ 1.0  1   cp    np    np      106.0400   109.1158   -42.9319     0.0000
+ 1.0  1   c     nr    c+      117.0900    31.4400     0.0000     0.0000
+ 1.0  1   c     nr    h*      117.2000    37.2620     0.0000     0.0000
+ 1.0  1   c+    nr    h*      119.0700    45.8110     0.0000     0.0000
+ 1.1  1   cr    nr    h*      122.9480    40.4820   -16.2028     0.0000
+ 1.0  1   h*    nr    h*      110.9100    31.0910     0.0000     0.0000
+ 1.0  1   c     o     c       104.5000    35.7454   -10.0067    -6.2729
+ 1.0  1   c     o     c_1     102.9695    38.9739    -6.2595    -8.1710
+ 1.4  1   c     o     cp      102.9695    38.9739    -6.2595    -8.1710
+ 1.0  1   c     o     h*      105.8000    52.7061   -12.1090    -9.8681
+ 3.1 12   c     o     p=      118.2833    35.0010   -10.3597    -7.8699
+ 1.0  1   c_1   o     h*      111.2537    53.5303   -11.8454   -11.5405
+ 1.0  1   cp    o     h*      108.1900    53.1250    -8.5016     0.0000
+ 3.1 12   h*    o     p=      112.2833    26.0310    -5.8280    -5.6195
+ 1.2  1   h*    o*    h*      103.7000    49.8400   -11.6000    -8.0000
+ 2.1  6   c     o_2   c_1     113.2880    61.2868   -28.9786     7.9929
+ 2.1  7   c     o_2   c_2     113.6200    57.9274   -17.1312    23.5480
+ 2.1  6   c_1   o_2   cp      113.0700    47.1131   -32.5592    13.1257
+ 2.1  6   c_1   o_2   ho2     112.8740    53.2512   -14.9979     2.4640
+ 2.1  7   c_2   o_2   cp      115.0700    47.1131   -32.5592    13.1257
+ 2.1  7   c_2   o_2   ho2     113.1580    49.6892   -25.9467     5.3280
+ 3.0 10   az    oah   hoa     129.6770    15.5877   -23.6906     9.7663
+ 3.0 10   az    oas   sz      167.7890    21.3772    -3.8146     8.1995
+ 3.0 10   az    ob    hb      106.4920    73.8986   -23.9590     8.0039
+ 3.0 10   az    ob    sz      139.4630    62.0713   -30.7987    16.6347
+ 3.0 10   hb    ob    sz      113.0480    26.6270   -29.5879    19.8910
+ 1.0  1   cp    op    cp      103.4300   112.4497   -25.7326     0.0000
+ 3.0 10   hos   osh   sz      123.4920    14.8634   -17.2643    57.7495
+ 1.0  4   h*    osi   sio     122.8880    23.7764   -19.8152     9.6331
+ 1.0  4   sio   osi   sio     157.0260     9.0740   -19.5576     8.5000
+ 3.0 10   sz    oss   sz      176.2650    18.8146    37.9749    42.8222
+ 2.0  5   c     oz    cz      113.6200    57.9274   -17.1312    60.0000
+ 2.0  5   cp    oz    cz      115.0700    47.1131   -32.5592    13.1257
+ 2.0  5   cz    oz    ho2     113.1580    49.6892   -25.9467     0.0000
+ 3.1 12   cl    p=    cl      100.6000    94.7390    -9.6046   -19.4682
+ 3.1 12   cl    p=    cp      109.9153    75.4619   -13.4603   -16.0981
+ 3.1 12   cl    p=    f        98.4500   104.3358    -8.2038   -21.3348
+ 3.1 12   cl    p=    h       100.0557    59.5624    -5.7203   -12.2224
+ 3.1 12   cl    p=    n        98.8500    90.2538    -7.6919   -18.4787
+ 3.1 12   cl    p=    n=      119.5000    83.6226   -26.0666   -18.9852
+ 3.1 12   cl    p=    o        98.0500    91.2538    -7.0872   -18.6603
+ 3.1 12   cp    p=    cp      119.2306    56.1847   -17.3159   -12.7280
+ 3.1 12   cp    p=    f       107.7653    85.0587   -12.0595   -17.9646
+ 3.1 12   cp    p=    h       108.2306    36.1847    -6.4878    -7.6463
+ 3.1 12   cp    p=    n       108.1653    70.9767   -11.5476   -15.1086
+ 3.1 12   cp    p=    n=      119.6000    63.0624   -19.7404   -14.3290
+ 3.1 12   cp    p=    o       107.3653    71.9767   -10.9429   -15.2901
+ 3.1 12   f     p=    f        96.3000   113.9327    -6.8030   -23.2013
+ 3.1 12   f     p=    h        99.9197    80.7297    -7.6457   -16.5604
+ 3.1 12   f     p=    n        96.7000    99.8506    -6.2912   -20.3452
+ 3.1 12   f     p=    n=      120.0245    99.8462   -31.8145   -22.7669
+ 3.1 12   f     p=    o        95.9000   100.8506    -5.6865   -20.5268
+ 3.1 12   h     p=    h       103.4084    39.6953    -5.1338    -8.2266
+ 3.1 12   h     p=    n       103.9784    68.2569    -9.2212   -14.1736
+ 3.1 12   h     p=    n=      119.0329    45.9784   -14.0522   -10.3994
+ 3.1 12   h     p=    o       103.9784    73.2569    -9.8966   -15.2119
+ 3.1 12   n     p=    n        97.1000    85.7686    -5.7793   -17.4892
+ 3.1 12   n     p=    n=      123.2153    89.9233   -32.6119   -21.0956
+ 3.1 12   n     p=    o        96.3000    86.7686    -5.1746   -17.6707
+ 3.1 12   n=    p=    n=      112.8000    90.5233   -20.8007   -19.6019
+ 3.1 12   n=    p=    o       120.2153    99.9233   -32.0927   -22.8209
+ 3.1 12   o     p=    o        95.5000    87.7686    -4.5699   -17.8523
+ 1.0  1   c     s     c        97.5000    57.6938    -5.0559   -11.8206
+ 1.0  1   c     s     h        96.8479    56.7336    14.2713     0.0000
+ 1.0  1   c     s     s       100.3000    57.2900    -6.5301   -11.8204
+ 1.0  1   h     s     h        94.3711    54.9676     0.0000     0.0000
+ 1.0  1   h     s     s        97.2876    54.4281     0.0000     0.0000
+ 2.1  8   o-    s'    o-      119.3290   135.0000     0.0000     0.0000
+ 2.2  9   c     si    c       113.1855    36.2069   -20.3939    20.0172
+ 2.2  9   c     si    h       112.0977    36.4832   -12.8094     0.0000
+ 2.2  9   c     si    si      113.0000    19.4692   -34.3471     0.0000
+ 2.2  9   cp    si    h       109.5932    41.9497   -42.3639    48.1442
+ 2.2  9   h     si    h       108.6051    32.5415    -8.3164     0.0000
+ 2.2  9   h     si    si      112.0893    22.5062   -11.5926     0.0000
+ 2.2  9   si    si    si      114.2676    24.9501   -19.5949     0.0000
+ 1.0  4   c     sio   c       114.9060    23.0218   -31.3993    24.9814
+ 1.0  4   c     sio   h       110.1810    38.5645   -17.8735     0.0000
+ 1.0  4   c     sio   osi     114.9060    23.0218   -31.3993    24.9814
+ 1.0  4   h     sio   h       106.0360    48.9872    -9.1607     0.0000
+ 1.0  4   h     sio   osi     107.3550    57.6643   -10.6506     4.6274
+ 1.0  4   osi   sio   osi     110.6930    70.3069    -6.9375     0.0000
+ 1.0  1   cp    sp    cp       88.2540   130.6992   -18.4789     0.0000
+ 3.0 10   oas   sz    oas     104.4940    83.7103   -97.1839    16.9574
+ 3.0 10   oas   sz    ob      104.4940    83.7103   -97.1839    16.9574
+ 3.0 10   oas   sz    osh     119.3400    28.1962   -64.3068     4.7117
+ 3.0 10   oas   sz    oss     108.3940   127.0520   -16.5736     0.0000
+ 3.0 10   ob    sz    ob      104.4940    83.7103   -97.1839    16.9574
+ 3.0 10   ob    sz    osh     107.3310    79.2578   -46.7537   108.6900
+ 3.0 10   ob    sz    oss     104.4940    83.7103   -97.1839    16.9574
+ 3.0 10   osh   sz    osh     115.0310    68.3381    49.4314   116.2400
+ 3.0 10   osh   sz    oss     110.6700   117.5060   -49.8921     0.0000
+ 3.0 10   oss   sz    oss     110.6120   154.1860   -68.6595    23.6292
+
+
+#torsion_1            cff91_auto
+
+> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
+
+!Ver Ref    I     J     K     L       KPhi     n     Phi0
+!--- ---  ----- ----- ----- -----   --------  ---  ---------
+ 2.0  2   *     c'_   c'_   *         0.4500    2   180.0000
+ 2.0  2   *     c'_   c=_   *         0.4500    2   180.0000
+ 2.0  3   *     c'_   c=_1  *         0.4500    2   180.0000
+ 2.0  3   *     c'_   c=_2  *         0.4500    2   180.0000
+ 2.0  3   *     c'_   c=_3  *         0.4500    2   180.0000
+ 2.0  2   *     c'_   c_    *         0.0000    0     0.0000
+ 2.0  2   *     c'_   cp_   *         2.5000    2   180.0000
+ 2.0  2   *     c'_   ct_   *         0.0000    0     0.0000
+ 2.0  2   *     c'_   n3n_  *         0.7000    2   180.0000
+ 2.0  2   *     c'_   n=_   *         0.9000    2   180.0000
+ 2.0  3   *     c'_   n=_1  *         0.9000    2   180.0000
+ 2.0  3   *     c'_   n=_2  *         0.9000    2   180.0000
+ 2.0  3   *     c'_   n=_3  *         0.9000    2   180.0000
+ 2.0  2   *     c'_   n_    *         3.2000    2   180.0000
+ 2.0  2   *     c'_   n_    h_        1.2000    2   180.0000
+ 2.0  2   *     c'_   np_   *         5.0000    2   180.0000
+ 2.0  2   *     c'_   np_   h         1.0000    2   180.0000
+ 2.0  2   *     c'_   o_    *         2.2500    2   180.0000
+ 2.0  2   *     c'_   op_   *         2.2500    2   180.0000
+ 2.0  2   *     c'_   s_    *         1.5000    2   180.0000
+ 2.0  2   *     c'_   si_   *         0.0000    0     0.0000
+ 2.0  2   *     c'_   sp_   *         1.5000    2   180.0000
+ 2.0  2   *     c+_   n_    *         3.4000    2   180.0000
+ 2.0  2   *     c=_   c=_   *         4.0750    2   180.0000
+ 2.0  2   *     c=_   c_    *         0.2110    3     0.0000
+ 2.0  2   *     c=_   cp_   *         0.5000    2   180.0000
+ 2.0  2   *     c=_   ct_   *         0.0000    0     0.0000
+ 2.0  2   *     c=_   n3n_  *         0.5000    2   180.0000
+ 2.0  2   *     c=_   n=_   *         8.1500    2   180.0000
+ 2.0  2   *     c=_   n_    *         1.2500    2   180.0000
+ 2.0  2   *     c=_   na_   *         0.0000    0     0.0000
+ 2.0  2   *     c=_   np_   *         1.5000    2   180.0000
+ 2.0  2   *     c=_   np_   h_        0.7500    2   180.0000
+ 2.0  2   *     c=_   o_    *         0.9000    2   180.0000
+ 2.0  2   *     c=_   op_   *         4.0000    2   180.0000
+ 2.0  2   *     c=_   p_    *         1.2500    2   180.0000
+ 2.0  2   *     c=_   s_    *         1.5000    2   180.0000
+ 2.0  2   *     c=_   si_   *         0.2110    3     0.0000
+ 2.0  2   *     c=_   sp_   *         6.0000    2   180.0000
+ 2.0  3   *     c=_1  c=_1  *         0.6250    2   180.0000
+ 2.0  3   *     c=_1  c=_2  *         0.6250    2   180.0000
+ 2.0  3   *     c=_1  c=_3  *         4.0750    2   180.0000
+ 2.0  3   *     c=_1  c_    *         0.2110    3     0.0000
+ 2.0  3   *     c=_1  cp_   *         0.5000    2   180.0000
+ 2.0  3   *     c=_1  ct_   *         0.0000    0     0.0000
+ 2.0  3   *     c=_1  n3n_  *         0.7000    2   180.0000
+ 2.0  3   *     c=_1  n=_1  *         0.6250    2   180.0000
+ 2.0  3   *     c=_1  n=_2  *         0.6250    2   180.0000
+ 2.0  3   *     c=_1  n=_3  *         8.1500    2   180.0000
+ 2.0  3   *     c=_1  n_    *         1.2500    2   180.0000
+ 2.0  3   *     c=_1  na_   *         0.0000    0     0.0000
+ 2.0  3   *     c=_1  np_   *         1.5000    2   180.0000
+ 2.0  3   *     c=_1  np_   h_        0.7500    2   180.0000
+ 2.0  3   *     c=_1  o_    *         0.9000    2   180.0000
+ 2.0  3   *     c=_1  op_   *         4.0000    2   180.0000
+ 2.0  3   *     c=_1  p_    *         1.2500    2   180.0000
+ 2.0  3   *     c=_1  s_    *         1.5000    2   180.0000
+ 2.0  3   *     c=_1  si_   *         0.2110    3     0.0000
+ 2.0  3   *     c=_1  sp_   *         6.0000    2   180.0000
+ 2.0  3   *     c=_2  c=_2  *         3.0000    2   180.0000
+ 2.0  3   *     c=_2  c=_3  *         0.6250    2   180.0000
+ 2.0  3   *     c=_2  c_    *         0.2110    3     0.0000
+ 2.0  3   *     c=_2  cp_   *         0.5000    2   180.0000
+ 2.0  3   *     c=_2  ct_   *         0.0000    0     0.0000
+ 2.0  3   *     c=_2  n3n_  *         0.7000    2   180.0000
+ 2.0  3   *     c=_2  n=_1  *         0.6250    2   180.0000
+ 2.0  3   *     c=_2  n=_2  *         2.5000    2   180.0000
+ 2.0  3   *     c=_2  n=_3  *         0.6250    2   180.0000
+ 2.0  3   *     c=_2  n_    *         1.2500    2   180.0000
+ 2.0  3   *     c=_2  na_   *         0.0000    0     0.0000
+ 2.0  3   *     c=_2  np_   *         1.5000    2   180.0000
+ 2.0  3   *     c=_2  np_   h_        0.7500    2   180.0000
+ 2.0  3   *     c=_2  o_    *         0.9000    2   180.0000
+ 2.0  3   *     c=_2  op_   *         4.0000    2   180.0000
+ 2.0  3   *     c=_2  p_    *         1.2500    2   180.0000
+ 2.0  3   *     c=_2  s_    *         1.5000    2   180.0000
+ 2.0  3   *     c=_2  si_   *         0.2110    3     0.0000
+ 2.0  3   *     c=_2  sp_   *         6.0000    2   180.0000
+ 2.0  3   *     c=_3  c=_3  *         4.0750    2   180.0000
+ 2.0  3   *     c=_3  c_    *         0.2110    3     0.0000
+ 2.0  3   *     c=_3  cp_   *         0.5000    2   180.0000
+ 2.0  3   *     c=_3  ct_   *         0.0000    0     0.0000
+ 2.0  3   *     c=_3  n3n_  *         0.7000    2   180.0000
+ 2.0  3   *     c=_3  n=_1  *         8.1500    2   180.0000
+ 2.0  3   *     c=_3  n=_2  *         0.6250    2   180.0000
+ 2.0  3   *     c=_3  n=_3  *         8.1500    2   180.0000
+ 2.0  3   *     c=_3  n_    *         1.2500    2   180.0000
+ 2.0  3   *     c=_3  na_   *         0.0000    0     0.0000
+ 2.0  3   *     c=_3  np_   *         1.5000    2   180.0000
+ 2.0  3   *     c=_3  np_   h_        0.7500    2   180.0000
+ 2.0  3   *     c=_3  o_    *         0.9000    2   180.0000
+ 2.0  3   *     c=_3  op_   *         4.0000    2   180.0000
+ 2.0  3   *     c=_3  p_    *         1.2500    2   180.0000
+ 2.0  3   *     c=_3  s_    *         1.5000    2   180.0000
+ 2.0  3   *     c=_3  si_   *         0.2110    3     0.0000
+ 2.0  3   *     c=_3  sp_   *         6.0000    2   180.0000
+ 2.0  2   *     c_    c_    *         0.1580    3     0.0000
+ 2.0  2   *     c_    cp_   *         0.0000    0     0.0000
+ 2.0  2   *     c_    ct_   *         0.0000    0     0.0000
+ 2.0  2   *     c_    n3n_  *         0.0500    3     0.0000
+ 2.0  2   *     c_    n=_   *         0.0000    0     0.0000
+ 2.0  3   *     c_    n=_1  *         0.0000    0     0.0000
+ 2.0  3   *     c_    n=_2  *         0.0000    0     0.0000
+ 2.0  3   *     c_    n=_3  *         0.0000    0     0.0000
+ 2.0  2   *     c_    n_    *         0.0000    0     0.0000
+ 2.0  2   *     c_    na_   *         0.0500    3     0.0000
+ 2.0  2   *     c_    np_   *         0.0000    0     0.0000
+ 2.0  2   *     c_    o_    *         0.1300    3     0.0000
+ 2.0  2   *     c_    p_    *         0.0000    0     0.0000
+ 2.0  2   *     c_    s_    *         0.1367    3     0.0000
+ 2.0  2   *     c_    si_   *         0.1111    3     0.0000
+ 2.0  2   *     cp_   cp_   *         3.0000    2   180.0000
+ 2.0  2   *     cp_   ct_   *         0.0000    0     0.0000
+ 2.0  2   *     cp_   n3n_  *         0.5000    2   180.0000
+ 2.0  2   *     cp_   n=_   *         1.2500    2   180.0000
+ 2.0  3   *     cp_   n=_1  *         1.2500    2   180.0000
+ 2.0  3   *     cp_   n=_2  *         1.2500    2   180.0000
+ 2.0  3   *     cp_   n=_3  *         1.2500    2   180.0000
+ 2.0  2   *     cp_   n_    *         2.2500    2   180.0000
+ 2.0  2   *     cp_   na_   *         2.2500    2   180.0000
+ 2.0  2   *     cp_   np_   *         2.0000    2   180.0000
+ 2.0  2   *     cp_   np_   h_        1.0000    2   180.0000
+ 2.0  2   *     cp_   o_    *         1.8000    2   180.0000
+ 2.0  2   *     cp_   o_    h_        0.7500    2   180.0000
+ 2.0  2   *     cp_   op_   *         6.0000    2   180.0000
+ 2.0  2   *     cp_   p_    *         0.2500    3     0.0000
+ 2.0  2   *     cp_   s_    *         1.5000    2   180.0000
+ 2.0  2   *     cp_   si_   *         0.1667    3     0.0000
+ 2.0  2   *     cp_   sp_   *         6.0000    2   180.0000
+ 2.0  2   *     ct_   ct_   *         0.0000    0     0.0000
+ 2.0  2   *     ct_   n3n_  *         0.0000    0     0.0000
+ 2.0  2   *     ct_   n_    *         0.0000    0     0.0000
+ 2.0  2   *     ct_   na_   *         0.0000    0     0.0000
+ 2.0  2   *     ct_   np_   *         0.0000    0     0.0000
+ 2.0  2   *     ct_   o_    *         0.0000    0     0.0000
+ 2.0  2   *     ct_   s_    *         0.0000    0     0.0000
+ 2.0  2   *     ct_   si_   *         0.0000    0     0.0000
+ 2.0  2   *     n3n_  n3n_  *         0.0500    2   180.0000
+ 2.0  2   *     n3n_  n=_   *         0.0500    2   180.0000
+ 2.0  3   *     n3n_  n=_1  *         0.0500    2   180.0000
+ 2.0  3   *     n3n_  n=_2  *         0.0500    2   180.0000
+ 2.0  3   *     n3n_  n=_3  *         0.0500    2   180.0000
+ 2.0  2   *     n3n_  n_    *         0.0500    2   180.0000
+ 2.0  2   *     n3n_  na_   *         0.0000    0     0.0000
+ 2.0  2   *     n3n_  np_   *         0.0500    2   180.0000
+ 2.0  2   *     n3n_  o_    *         0.3000    3     0.0000
+ 2.0  2   *     n3n_  s_    *         0.3000    2     0.0000
+ 2.0  2   *     n3n_  si_   *         0.0500    3     0.0000
+ 2.0  2   *     n=_   n=_   *        15.0000    2   180.0000
+ 2.0  2   *     n=_   n_    *         0.7500    2   180.0000
+ 2.0  2   *     n=_   na_   *         0.0000    0     0.0000
+ 2.0  2   *     n=_   np_   *         1.5000    2   180.0000
+ 2.0  2   *     n=_   np_   h_        0.7500    2   180.0000
+ 2.0  2   *     n=_   o_    *         0.7000    2   180.0000
+ 2.0  2   *     n=_   s_    *         0.7000    2   180.0000
+ 2.0  2   *     n=_   si_   *         0.2333    2   180.0000
+ 2.0  3   *     n=_1  n=_1  *         1.5000    2   180.0000
+ 2.0  3   *     n=_1  n=_2  *         1.5000    2   180.0000
+ 2.0  3   *     n=_1  n=_3  *        15.0000    2   180.0000
+ 2.0  3   *     n=_1  n_    *         0.7500    2   180.0000
+ 2.0  3   *     n=_1  na_   *         0.0000    0     0.0000
+ 2.0  3   *     n=_1  np_   *         1.5000    2   180.0000
+ 2.0  3   *     n=_1  np_   h_        0.7500    2   180.0000
+ 2.0  3   *     n=_1  o_    *         0.7000    2   180.0000
+ 2.0  3   *     n=_1  s_    *         0.7000    2   180.0000
+ 2.0  3   *     n=_1  si_   *         0.2333    2   180.0000
+ 2.0  3   *     n=_2  n=_2  *         7.5000    2   180.0000
+ 2.0  3   *     n=_2  n=_3  *         1.5000    2   180.0000
+ 2.0  3   *     n=_2  n_    *         0.7500    2   180.0000
+ 2.0  3   *     n=_2  na_   *         0.0000    0     0.0000
+ 2.0  3   *     n=_2  np_   *         1.5000    2   180.0000
+ 2.0  3   *     n=_2  np_   h_        0.7500    2   180.0000
+ 2.0  3   *     n=_2  o_    *         0.7000    2   180.0000
+ 2.0  3   *     n=_2  s_    *         0.7000    2   180.0000
+ 2.0  3   *     n=_2  si_   *         0.2333    2   180.0000
+ 2.0  3   *     n=_3  n=_3  *        15.0000    2   180.0000
+ 2.0  3   *     n=_3  n_    *         0.7500    2   180.0000
+ 2.0  3   *     n=_3  na_   *         0.0000    0     0.0000
+ 2.0  3   *     n=_3  np_   *         1.5000    2   180.0000
+ 2.0  3   *     n=_3  np_   h_        0.7500    2   180.0000
+ 2.0  3   *     n=_3  o_    *         0.7000    2   180.0000
+ 2.0  3   *     n=_3  s_    *         0.7000    2   180.0000
+ 2.0  3   *     n=_3  si_   *         0.2333    2   180.0000
+ 2.0  2   *     n_    n_    *         0.3750    2   180.0000
+ 2.0  2   *     n_    na_   *         0.0000    0     0.0000
+ 2.0  2   *     n_    np_   *         0.7500    2   180.0000
+ 2.0  2   *     n_    np_   h_        0.3750    2   180.0000
+ 2.0  2   *     n_    o_    *         0.5000    2   180.0000
+ 2.0  2   *     n_    s_    *         0.5000    2   180.0000
+ 2.0  2   *     n_    si_   *         0.0000    0     0.0000
+ 2.0  2   *     na_   na_   *         0.2500    3     0.0000
+ 2.0  2   *     na_   np_   *         0.0000    0     0.0000
+ 2.0  2   *     na_   o_    *         0.0975    3     0.0000
+ 2.0  2   *     na_   s_    *         0.0975    3     0.0000
+ 2.0  2   *     na_   si_   *         0.0667    3     0.0000
+ 2.0  2   *     np_   np_   *        11.0000    2   180.0000
+ 2.0  2   *     np_   np_   h_        5.5000    2   180.0000
+ 2.0  2   *     np_   o_    *         1.0000    2   180.0000
+ 2.0  2   h_    np_   o_    *         0.5000    2   180.0000
+ 2.0  2   *     np_   op_   *        11.0000    2   180.0000
+ 2.0  2   h_    np_   op_   *         5.5000    2   180.0000
+ 2.0  2   *     np_   s_    *         1.0000    2   180.0000
+ 2.0  2   h_    np_   s_    *         0.5000    2   180.0000
+ 2.0  2   *     np_   si_   *         0.2500    2   180.0000
+ 2.0  2   h_    np_   si_   *         0.1250    2   180.0000
+ 2.0  2   *     np_   sp_   *        10.0000    2   180.0000
+ 2.0  2   h_    np_   sp_   *         5.5000    2   180.0000
+ 2.0  2   *     o_    o_    *         1.0000    3     0.0000
+ 2.0  2   *     o_    p_    *         0.3750    3     0.0000
+ 2.0  2   *     o_    s_    *         1.0000    3     0.0000
+ 2.0  2   *     o_    si_   *         0.3333    3     0.0000
+ 2.0  2   *     p_    s_    *         0.3750    3     0.0000
+ 2.0  2   *     p_    si_   *         0.0000    3     0.0000
+ 2.0  2   *     s_    s_    *         5.5000    2     0.0000
+ 2.0  2   *     s_    si_   *         0.2333    3     0.0000
+ 2.0  2   *     si_   si_   *         0.1667    3     0.0000
+
+
+#torsion_3            cff91
+
+> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
+
+!Ver Ref    I     J     K     L       V(1)    Phi1(0)    V(2)    Phi2(0)    V(3)    Phi3(0)
+!--- ---  ----- ----- ----- -----   --------  -------  --------  -------  --------  -------
+ 3.0 10   oah   az    oah   hoa      0.2821      0.0   -0.0644      0.0    0.0752      0.0
+ 3.0 10   oas   az    oah   hoa      0.0574      0.0   -0.3288      0.0    0.1277      0.0
+ 3.0 10   ob    az    oah   hoa     -0.7542      0.0   -0.7885      0.0   -0.3199      0.0
+ 3.0 10   oah   az    oas   sz       1.5821      0.0    2.8457      0.0    0.8378      0.0
+ 3.0 10   oas   az    oas   sz      -4.8417      0.0   -0.6233      0.0   -1.7530      0.0
+ 3.0 10   ob    az    oas   sz      -0.0282      0.0    5.2299      0.0   -1.6555      0.0
+ 3.0 10   oah   az    ob    hb       8.3762      0.0    0.4366      0.0   -0.2767      0.0
+ 3.0 10   oah   az    ob    sz       1.1339      0.0   -0.4378      0.0    0.2658      0.0
+ 3.0 10   oas   az    ob    hb       6.7872      0.0    1.7367      0.0    0.1690      0.0
+ 3.0 10   oas   az    ob    sz      -0.5306      0.0   -1.2578      0.0   -0.1954      0.0
+ 3.0 10   ob    az    ob    hb       6.7872      0.0    1.7367      0.0    0.1690      0.0
+ 3.0 10   ob    az    ob    hoa     -0.7542      0.0   -0.7885      0.0   -0.3199      0.0
+ 3.0 10   ob    az    ob    sz      -0.5306      0.0   -1.2578      0.0   -0.1954      0.0
+ 2.1  8   br    c     c     br       0.0000      0.0    0.0000      0.0   -0.2000      0.0
+ 2.1  8   br    c     c     c        0.0000      0.0    0.0000      0.0    0.1500      0.0
+ 2.1  8   br    c     c     cl       0.0000      0.0    0.0000      0.0   -0.2000      0.0
+ 2.1  8   br    c     c     f        0.0000      0.0    0.0000      0.0   -0.2000      0.0
+ 2.1  8   br    c     c     h        0.0000      0.0    0.0000      0.0   -0.2000      0.0
+ 2.1  8   c     c     c     c        0.0000      0.0    0.0514      0.0   -0.1430      0.0
+ 1.0  1   c     c     c     c        0.1223      0.0    0.0514      0.0   -0.2230      0.0
+ 1.0  1   c     c     c     c-      -0.4054      0.0    0.4825      0.0    0.4345      0.0
+ 1.0  1   c     c     c     c=       0.0883      0.0    0.0000      0.0   -0.0198      0.0
+ 1.0  1   c     c     c     c=1      0.0883      0.0    0.0000      0.0   -0.0198      0.0
+ 1.0  1   c     c     c     c=2      0.0883      0.0    0.0000      0.0   -0.0198      0.0
+ 2.1  8   c     c     c     c_0      0.0929      0.0    0.0689      0.0   -0.2466      0.0
+ 2.1  8   c     c     c     c_1      0.0972      0.0    0.0722      0.0   -0.2581      0.0
+ 2.1  8   c     c     c     cl       0.0000      0.0    0.0000      0.0    0.1500      0.0
+ 2.1  8   c     c     c     f        0.0000      0.0    0.0000      0.0    0.1500      0.0
+ 2.1  8   c     c     c     h        0.0000      0.0    0.0316      0.0   -0.1681      0.0
+ 1.0  1   c     c     c     h        0.0000      0.0    0.0316      0.0   -0.1781      0.0
+ 1.0  1   c     c     c     n        0.0972      0.0    0.0722      0.0   -0.2581      0.0
+ 1.0  1   c     c     c     n+      -1.9394      0.0    0.0086      0.0    0.2775      0.0
+ 1.1  1   c     c     c     n=       0.0972      0.0    0.0722      0.0   -0.2581      0.0
+ 1.1  1   c     c     c     n=1      0.0972      0.0    0.0722      0.0   -0.2581      0.0
+ 1.1  1   c     c     c     n=2      0.0972      0.0    0.0722      0.0   -0.2581      0.0
+ 2.1  7   c     c     c     n_2      0.0000      0.0    0.0000      0.0   -0.1441      0.0
+ 1.0  1   c     c     c     na       0.1764      0.0    0.1766      0.0   -0.5206      0.0
+ 1.0  1   c     c     c     o        0.7137      0.0    0.2660      0.0   -0.2545      0.0
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+ 1.1  1   h     c     n=1   cr       0.5865      0.0   -0.5482      0.0   -0.2767      0.0
+ 1.1  1   c     c     n=2   cr       0.0143      0.0   -0.0132      0.0    0.0091      0.0
+ 1.1  1   h     c     n=2   cr       0.5865      0.0   -0.5482      0.0   -0.2767      0.0
+ 2.1  7   c     c     n_2   c_1      0.0000      0.0    0.0000      0.0   -0.2263      0.0
+ 2.1  7   c     c     n_2   c_2      0.0000      0.0    0.0000      0.0   -0.2263      0.0
+ 2.1  7   c     c     n_2   hn2      0.0000      0.0    0.0000      0.0   -0.3263      0.0
+ 2.1  7   h     c     n_2   c_1      0.0000      0.0    0.0000      0.0   -0.2263      0.0
+ 2.1  7   h     c     n_2   c_2      0.0000      0.0    0.0000      0.0   -0.2263      0.0
+ 2.1  7   h     c     n_2   hn2      0.0000      0.0    0.0000      0.0   -0.3263      0.0
+ 1.0  1   c     c     na    c       -0.1406      0.0    0.4168      0.0    0.0150      0.0
+ 1.0  1   c     c     na    h*      -1.1506      0.0   -0.6344      0.0   -0.1845      0.0
+ 1.0  1   h     c     na    c        0.1904      0.0   -0.1342      0.0   -0.2460      0.0
+ 1.0  1   h     c     na    h*      -0.5187      0.0   -0.4837      0.0   -0.1692      0.0
+ 1.0  1   c     c     nr    c+      -5.4418      0.0   -0.0437      0.0    0.8035      0.0
+ 1.0  1   c     c     nr    h*      -5.0724      0.0   -0.4980      0.0   -0.4381      0.0
+ 1.0  1   h     c     nr    c+       2.8272      0.0   -0.3930      0.0   -0.3847      0.0
+ 1.0  1   h     c     nr    h*       1.2659      0.0   -0.7739      0.0    0.0378      0.0
+ 1.0  1   c     c     o     c       -0.5203      0.0   -0.3028      0.0   -0.3450      0.0
+ 1.0  1   c     c     o     c_0      0.1302      0.0   -0.3250      0.0    0.1134      0.0
+ 1.0  1   c     c     o     h*      -0.6732      0.0   -0.4778      0.0   -0.1670      0.0
+ 1.0  1   c_0   c     o     c_0     -1.8534      0.0    0.1981      0.0    0.2423      0.0
+ 1.0  1   h     c     o     c        0.5302      0.0    0.0000      0.0   -0.3966      0.0
+ 1.0  1   h     c     o     c_0      0.9513      0.0    0.1155      0.0    0.0720      0.0
+ 1.4  1   h     c     o     cp       0.9513      0.0    0.1155      0.0    0.0720      0.0
+ 1.0  1   h     c     o     h*       0.1863      0.0   -0.4338      0.0   -0.2121      0.0
+ 2.1  6   c     c     o_2   c_1      0.0000      0.0    0.0000      0.0   -0.1932      0.0
+ 2.1  7   c     c     o_2   c_2      0.0000      0.0    0.0000      0.0   -0.0882      0.0
+ 2.1  6   c_1   c     o_2   c_1      0.0000      0.0    0.0000      0.0   -0.1932      0.0
+ 2.1  6   h     c     o_2   c_1      0.0000      0.0    0.0000      0.0   -0.1932      0.0
+ 2.1  7   h     c     o_2   c_2      0.0000      0.0    0.0000      0.0   -0.0882      0.0
+ 2.0  5   c     c     oz    cz       0.0000      0.0    0.0000      0.0   -0.1932      0.0
+ 2.0  5   h     c     oz    cz       0.0000      0.0    0.0000      0.0   -0.1932      0.0
+ 2.0  5   oz    c     oz    cz       0.0000      0.0    0.0000      0.0   -0.1932      0.0
+ 1.0  1   c     c     s     c       -0.5073      0.0    0.0155      0.0   -0.0671      0.0
+ 1.0  1   c     c     s     h       -0.4871      0.0   -0.4514      0.0   -0.1428      0.0
+ 1.0  1   c     c     s     s       -0.6269      0.0   -0.9598      0.0   -0.4957      0.0
+ 1.0  1   h     c     s     c       -0.3338      0.0   -0.0684      0.0   -0.1706      0.0
+ 1.0  1   h     c     s     h       -0.5374      0.0   -0.5091      0.0   -0.1361      0.0
+ 1.0  1   h     c     s     s       -0.0610      0.0   -0.6387      0.0   -0.3072      0.0
+ 1.0  1   s     c     s     c       -1.9835      0.0   -1.9213      0.0   -0.3816      0.0
+ 1.0  1   s     c     s     h       -0.0591      0.0   -0.6235      0.0   -0.0788      0.0
+ 2.2  9   c     c     si    c        0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   c     c     si    cp       0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   c     c     si    h        0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   c     c     si    si      -0.3500      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   cp    c     si    c        0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   cp    c     si    cp       0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   cp    c     si    h        0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   cp    c     si    si       0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   h     c     si    c        0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   h     c     si    cp       0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   h     c     si    h        0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 2.2  9   h     c     si    si       0.0000      0.0    0.0000      0.0   -0.0657      0.0
+ 1.0  4   h     c     sio   c       -1.3513      0.0    0.0000      0.0   -0.0580      0.0
+ 1.0  4   h     c     sio   h       -0.9301      0.0    0.0000      0.0   -0.1259      0.0
+ 1.0  4   h     c     sio   osi     -1.3513      0.0    0.0000      0.0   -0.0580      0.0
+ 1.0  1   nr    c+    nr    c       -0.6197      0.0    3.0539      0.0    0.1861      0.0
+ 1.0  1   nr    c+    nr    h*      -7.2378      0.0    1.9150      0.0    0.1436      0.0
+ 1.0  1   c     c=    c=    c        0.0860      0.0    5.1995      0.0    0.0000      0.0
+ 1.0  1   c     c=    c=    h        0.0000      0.0    5.2097      0.0    0.0000      0.0
+ 1.0  1   h     c=    c=    h        0.0000      0.0    4.8974      0.0    0.0000      0.0
+ 1.0  1   c     c=    c=1   c        0.0860      0.0    5.1995      0.0    0.0000      0.0
+ 1.0  1   c     c=    c=1   h        0.0000      0.0    5.2097      0.0    0.0000      0.0
+ 1.0  1   h     c=    c=1   c        0.0000      0.0    5.2097      0.0    0.0000      0.0
+ 1.0  1   h     c=    c=1   h        0.0000      0.0    4.8974      0.0    0.0000      0.0
+ 1.0  1   c     c=    c=2   c        0.0860      0.0    5.1995      0.0    0.0000      0.0
+ 1.0  1   c     c=    c=2   h        0.0000      0.0    5.2097      0.0    0.0000      0.0
+ 1.0  1   h     c=    c=2   c        0.0000      0.0    5.2097      0.0    0.0000      0.0
+ 1.0  1   h     c=    c=2   h        0.0000      0.0    4.8974      0.0    0.0000      0.0
+ 2.1  8   o_1   c_0   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
+ 1.0  1   o_1   c_0   o     c        0.8905      0.0    3.2644      0.0    0.2646      0.0
+ 2.1  8   n_2   c_1   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
+ 2.1  6   o_1   c_1   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
+ 2.1  6   o_2   c_1   cp    cp       0.0000      0.0    0.9063      0.0    0.0000      0.0
+ 1.0  1   h     c_1   n     c_1      0.1907      0.0    1.1212      0.0    0.0426      0.0
+ 1.0  1   n     c_1   n     h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
+ 1.0  1   o_1   c_1   n     c        0.8297      0.0    3.7234      0.0   -0.0495      0.0
+ 1.0  1   o_1   c_1   n     c_1     -0.4066      0.0    1.2513      0.0   -0.7507      0.0
+ 1.0  1   o_1   c_1   n     h*      -1.6938      0.0    2.7386      0.0   -0.3360      0.0
+ 2.1  8   c     c_1   n_2   c       -0.7532      0.0    2.7392      0.0    0.0907      0.0
+ 2.1  8   c     c_1   n_2   hn2     -0.8236      0.0    2.1467      0.0   -0.2142      0.0
+ 2.1  8   cp    c_1   n_2   c       -1.1077      0.0    2.0082      0.0    0.0000      0.0
+ 2.1  8   cp    c_1   n_2   cp      -1.1077      0.0    2.0082      0.0    0.0000      0.0
+ 2.1  8   cp    c_1   n_2   hn2     -1.1077      0.0    2.0082      0.0    0.0000      0.0
+ 2.1  8   h     c_1   n_2   c        0.3345      0.0    2.5838      0.0   -0.4006      0.0
+ 2.1  8   h     c_1   n_2   hn2     -0.0078      0.0    2.6186      0.0   -0.0900      0.0
+ 2.1  7   o_1   c_1   n_2   c        0.0000      0.0    2.0521      0.0    0.0000      0.0
+ 2.1  7   o_1   c_1   n_2   cp       0.0000      0.0    2.0521      0.0    0.0000      0.0
+ 2.1  7   o_1   c_1   n_2   hn2      0.0000      0.0    2.0521      0.0    0.0000      0.0
+ 1.0  1   o_1   c_1   o     h*      -2.7332      0.0    2.9646      0.0   -0.0155      0.0
+ 2.1  8   *     c_1   o_2   *       -2.5594      0.0    2.2013      0.0    0.0325      0.0
+ 2.1  8   c     c_1   o_2   c       -2.5594      0.0    2.2013      0.0    0.0325      0.0
+ 2.1  8   c     c_1   o_2   ho2     -2.9126      0.0    1.0199      0.0   -0.2077      0.0
+ 2.1  6   c=1   c_1   o_2   ho2     -1.1077      0.0    2.0082      0.0    0.0000      0.0
+ 2.1  6   cp    c_1   o_2   c       -1.1077      0.0    2.0082      0.0    0.0000      0.0
+ 2.1  6   cp    c_1   o_2   cp      -1.1077      0.0    2.0082      0.0    0.0000      0.0
+ 2.1  6   cp    c_1   o_2   ho2     -1.1077      0.0    2.0082      0.0    0.0000      0.0
+ 2.1  8   h     c_1   o_2   c       -0.9993      0.0    0.2131      0.0   -0.4274      0.0
+ 2.1  8   h     c_1   o_2   ho2     -1.4540      0.0    0.8387      0.0   -0.4912      0.0
+ 2.1  6   o_1   c_1   o_2   c        0.0000      0.0    2.2089      0.0    0.0000      0.0
+ 2.1  6   o_1   c_1   o_2   cp       0.0000      0.0    2.2089      0.0    0.0000      0.0
+ 2.1  6   o_1   c_1   o_2   ho2      0.0000      0.0    2.2089      0.0    0.0000      0.0
+ 2.1  7   n_2   c_2   n_2   c       -1.0632      0.0    1.5632      0.0    0.0000      0.0
+ 2.1  7   n_2   c_2   n_2   cp      -1.0632      0.0    1.5632      0.0    0.0000      0.0
+ 2.1  7   n_2   c_2   n_2   hn2     -1.0632      0.0    1.5632      0.0    0.0000      0.0
+ 2.1  7   o_1   c_2   n_2   c        0.0000      0.0    2.0521      0.0    0.0000      0.0
+ 2.1  7   o_1   c_2   n_2   cp       0.0000      0.0    2.0521      0.0    0.0000      0.0
+ 2.1  7   o_1   c_2   n_2   hn2      0.0000      0.0    2.0521      0.0    0.0000      0.0
+ 2.1  7   o_2   c_2   n_2   c       -1.7177      0.0    1.8863      0.0    0.0000      0.0
+ 2.1  7   o_2   c_2   n_2   cp      -1.7177      0.0    1.8863      0.0    0.0000      0.0
+ 2.1  7   o_2   c_2   n_2   hn2     -1.7177      0.0    1.8863      0.0    0.0000      0.0
+ 2.1  7   n_2   c_2   o_2   c       -2.9522      0.0    2.4047      0.0    0.0000      0.0
+ 2.1  7   n_2   c_2   o_2   cp      -2.9522      0.0    2.4047      0.0    0.0000      0.0
+ 2.1  7   n_2   c_2   o_2   ho2     -2.9522      0.0    2.4047      0.0    0.0000      0.0
+ 2.1  7   o_1   c_2   o_2   c        0.0000      0.0    1.8099      0.0    0.0000      0.0
+ 2.1  7   o_1   c_2   o_2   cp       0.0000      0.0    1.8099      0.0    0.0000      0.0
+ 2.1  7   o_1   c_2   o_2   ho2      0.0000      0.0    1.8099      0.0    0.0000      0.0
+ 2.1  7   o_2   c_2   o_2   c       -2.9522      0.0    2.4047      0.0    0.0000      0.0
+ 2.1  7   o_2   c_2   o_2   cp      -2.9522      0.0    2.4047      0.0    0.0000      0.0
+ 2.1  7   o_2   c_2   o_2   ho2     -2.9522      0.0    2.4047      0.0    0.0000      0.0
+ 1.0  1   c     cp    cp    cp       0.0000      0.0    4.4072      0.0    0.0000      0.0
+ 1.0  1   c     cp    cp    h        0.0000      0.0    1.5590      0.0    0.0000      0.0
+ 1.3  1   c     cp    cp    nh       0.0000      0.0    3.0202      0.0    0.0000      0.0
+ 2.1  8   c_0   cp    cp    cp       0.0000      0.0    4.6282      0.0    0.0000      0.0
+ 2.1  8   c_0   cp    cp    h        0.0000      0.0    2.1670      0.0    0.0000      0.0
+ 2.1  6   c_1   cp    cp    cp       0.0000      0.0    4.6282      0.0    0.0000      0.0
+ 2.1  6   c_1   cp    cp    h        0.0000      0.0    2.1670      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    cp       8.3667      0.0    1.1932      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    h        0.0000      0.0    3.9661      0.0    0.0000      0.0
+ 2.1  7   cp    cp    cp    n_2      0.0000      0.0    3.4040      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    nh      11.5270      0.0    2.7183      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    nn       0.0000      0.0    5.3826      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    np       0.0000      0.0    4.7675      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    o        0.0000      0.0    4.8498      0.0    0.0000      0.0
+ 2.1  6   cp    cp    cp    o_2      0.0000      0.0    2.5372      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    op       0.0000      0.0   10.6923      0.0    0.0000      0.0
+ 2.0  5   cp    cp    cp    oz       0.0000      0.0    4.6282      0.0    0.0000      0.0
+ 3.1 12   cp    cp    cp    p=       0.0000      0.0    5.4768      0.0    0.0000      0.0
+ 2.2  9   cp    cp    cp    si       0.0000      0.0    4.3270      0.0    0.0000      0.0
+ 1.0  1   cp    cp    cp    sp       0.0000      0.0    9.2097      0.0    0.0000      0.0
+ 1.0  1   h     cp    cp    h        0.0000      0.0    1.8769      0.0    0.0000      0.0
+ 2.1  7   h     cp    cp    n_2      0.0000      0.0    3.4040      0.0    0.0000      0.0
+ 1.0  1   h     cp    cp    nh       0.0000      0.0    3.0202      0.0    0.0000      0.0
+ 1.0  1   h     cp    cp    nn       0.0000      0.0    1.3331      0.0    0.0000      0.0
+ 1.0  1   h     cp    cp    np       0.0000      0.0    3.6689      0.0    0.0000      0.0
+ 1.0  1   h     cp    cp    o        0.0000      0.0    1.7234      0.0    0.0000      0.0
+ 2.1  6   h     cp    cp    o_2      0.0000      0.0    2.1670      0.0    0.0000      0.0
+ 1.0  1   h     cp    cp    op       0.0000      0.0    3.3516      0.0    0.0000      0.0
+ 2.0  5   h     cp    cp    oz       0.0000      0.0    2.1670      0.0    0.0000      0.0
+ 3.1 12   h     cp    cp    p=       0.0000      0.0    2.2698      0.0    0.0000      0.0
+ 2.2  9   h     cp    cp    si       0.0000      0.0    1.5093      0.0    0.0000      0.0
+ 1.0  1   h     cp    cp    sp       0.0000      0.0    3.7957      0.0    0.0000      0.0
+ 1.0  1   nh    cp    cp    nh       0.0000      0.0   12.7748      0.0    0.0000      0.0
+ 1.0  1   nh    cp    cp    np       0.0000      0.0    4.8266      0.0    0.0000      0.0
+ 1.0  1   np    cp    cp    np       0.0000      0.0    8.8338      0.0    0.0000      0.0
+ 1.0  1   np    cp    cp    op       0.0000      0.0    9.7415      0.0    0.0000      0.0
+ 1.0  1   np    cp    cp    sp       0.0000      0.0    8.5974      0.0    0.0000      0.0
+ 2.1  7   cp    cp    n_2   c_1      0.0000      0.0    0.8107      0.0    0.0000      0.0
+ 2.1  7   cp    cp    n_2   c_2      0.0000      0.0    0.8107      0.0    0.0000      0.0
+ 2.1  7   cp    cp    n_2   hn2      0.0000      0.0    0.6107      0.0    0.0000      0.0
+ 1.0  1   cp    cp    nh    cp      10.8765      0.0    6.3475      0.0    0.0000      0.0
+ 1.0  1   cp    cp    nh    h*       0.0000      0.0    1.8202      0.0    0.0000      0.0
+ 1.0  1   cp    cp    nh    np       0.0000      0.0   10.7803      0.0    0.0000      0.0
+ 1.0  1   h     cp    nh    cp       0.0000      0.0    3.7848      0.0    0.0000      0.0
+ 1.0  1   h     cp    nh    h*       0.0000      0.0    1.3342      0.0    0.0000      0.0
+ 1.0  1   h     cp    nh    np       0.0000      0.0    4.1751      0.0    0.0000      0.0
+ 1.0  1   nh    cp    nh    cp       0.0000      0.0   23.0443      0.0    0.0000      0.0
+ 1.0  1   nh    cp    nh    h*       0.0000      0.0    7.0570      0.0    0.0000      0.0
+ 1.0  1   np    cp    nh    cp       0.0000      0.0   20.0173      0.0    0.0000      0.0
+ 1.0  1   np    cp    nh    h*       0.0000      0.0    3.5096      0.0    0.0000      0.0
+ 1.0  1   cp    cp    nn    h*       0.0000      0.0    1.2190      0.0    0.0000      0.0
+ 1.0  1   np    cp    nn    h*       0.0000      0.0    2.0184      0.0    0.0000      0.0
+ 1.3  1   c     cp    np    cp       0.0000      0.0    5.6183      0.0    0.0000      0.0
+ 1.0  1   cp    cp    np    cp       0.0000      0.0    6.8517      0.0    0.0000      0.0
+ 1.0  1   cp    cp    np    nh       0.0000      0.0    5.1942      0.0    0.0000      0.0
+ 1.0  1   cp    cp    np    np       0.0000      0.0   12.0680      0.0    0.0000      0.0
+ 1.0  1   h     cp    np    cp       0.0000      0.0    5.6183      0.0    0.0000      0.0
+ 1.0  1   h     cp    np    nh       0.0000      0.0    5.2455      0.0    0.0000      0.0
+ 1.0  1   h     cp    np    np       0.0000      0.0    6.3346      0.0    0.0000      0.0
+ 1.0  1   nh    cp    np    cp       0.0000      0.0    9.7830      0.0    0.0000      0.0
+ 1.0  1   nn    cp    np    cp       0.0000      0.0    6.7119      0.0    0.0000      0.0
+ 1.0  1   np    cp    np    cp       0.0000      0.0    7.4664      0.0    0.0000      0.0
+ 1.0  1   op    cp    np    cp       0.0000      0.0   15.3660      0.0    0.0000      0.0
+ 1.0  1   op    cp    np    np       0.0000      0.0   11.8577      0.0    0.0000      0.0
+ 1.0  1   sp    cp    np    cp       0.0000      0.0   13.6743      0.0    0.0000      0.0
+ 1.0  1   sp    cp    np    np       0.0000      0.0   11.5762      0.0    0.0000      0.0
+ 1.4  1   cp    cp    o     c        0.0000      0.0    1.5000      0.0    0.0000      0.0
+ 1.0  1   cp    cp    o     h*      -0.6900      0.0    0.5097      0.0    0.0095      0.0
+ 2.1  6   cp    cp    o_2   c_1      0.0000      0.0    0.4561      0.0    0.0000      0.0
+ 2.1  7   cp    cp    o_2   c_2      0.0000      0.0    0.4961      0.0    0.0000      0.0
+ 1.0  1   cp    cp    op    cp       0.0000      0.0   27.5402      0.0    0.0000      0.0
+ 1.0  1   h     cp    op    cp       0.0000      0.0    2.6043      0.0    0.0000      0.0
+ 1.0  1   np    cp    op    cp       0.0000      0.0   30.4292      0.0    0.0000      0.0
+ 2.0  5   cp    cp    oz    cz      -2.4045      0.0    0.4561      0.0    0.0000      0.0
+ 2.0  5   h     cp    oz    cz       0.0000      0.0    0.0000      0.0    0.0000      0.0
+ 3.1 12   *     cp    p=    *       -0.2717      0.0    1.1901      0.0    0.0000      0.0
+ 3.1 12   cp    cp    p=    h       -0.2717      0.0    1.1901      0.0    0.0000      0.0
+ 3.1 12   cp    cp    p=    n=      -0.2717      0.0    1.1901      0.0    0.0000      0.0
+ 2.2  9   cp    cp    si    c        0.0000      0.0    0.0000      0.0   -0.0231      0.0
+ 2.2  9   cp    cp    si    h        0.0000      0.0    0.0000      0.0   -0.0231      0.0
+ 2.2  9   cp    cp    si    si       0.0000      0.0   -0.1000      0.0   -0.0231      0.0
+ 1.0  1   cp    cp    sp    cp       0.0000      0.0   31.5576      0.0    0.0000      0.0
+ 1.0  1   h     cp    sp    cp       0.0000      0.0    4.2145      0.0    0.0000      0.0
+ 1.0  1   np    cp    sp    cp       0.0000      0.0   21.1715      0.0    0.0000      0.0
+ 1.1  1   nr    cr    n=    c       -7.3589      0.0    0.4643      0.0   -0.1098      0.0
+ 1.1  1   nr    cr    n=1   c       -7.3589      0.0    0.4643      0.0   -0.1098      0.0
+ 1.1  1   nr    cr    n=2   c       -7.3589      0.0    0.4643      0.0   -0.1098      0.0
+ 1.1  1   n=    cr    nr    h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
+ 1.1  1   n=1   cr    nr    h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
+ 1.1  1   n=2   cr    nr    h*      -0.7358      0.0    0.4643      0.0   -1.1098      0.0
+ 1.1  1   nr    cr    nr    h*      -7.2378      0.0    1.9150      0.0    0.1436      0.0
+ 2.0  5   oo    cz    oz    c       -4.2342      0.0    1.8099      0.0    0.0000      0.0
+ 2.0  5   oo    cz    oz    cp      -3.4253      0.0    2.3292      0.0    0.0000      0.0
+ 2.0  5   oo    cz    oz    ho2     -3.0147      0.0    1.6536      0.0    0.0000      0.0
+ 2.0  5   oz    cz    oz    c       -4.0149      0.0    1.8643      0.0    0.0000      0.0
+ 2.0  5   oz    cz    oz    cp      -3.2773      0.0    1.3788      0.0    0.0000      0.0
+ 2.0  5   oz    cz    oz    ho2     -3.0513      0.0    1.4279      0.0   -0.1216      0.0
+ 3.1 12   *     n     p=    *        0.0000      0.0    0.0000      0.0    0.0000      0.0
+ 3.1 12   h*    n     p=    h        0.0000      0.0    0.0000      0.0    0.0000      0.0
+ 3.1 12   h*    n     p=    n=       0.0000      0.0    0.0000      0.0    0.0000      0.0
+ 3.1 12   h*    n     p=    o        0.0000      0.0    0.0000      0.0    0.0000      0.0
+ 3.1 12   *     n=    p=    *        0.0000      0.0    0.0000      0.0   -0.3500      0.0
+ 3.1 12   h*    n=    p=    cl       0.0000      0.0    0.0000      0.0   -0.3500      0.0
+ 3.1 12   h*    n=    p=    cp       0.0000      0.0    0.0000      0.0   -0.3500      0.0
+ 3.1 12   h*    n=    p=    f        0.0000      0.0    0.0000      0.0   -0.3500      0.0
+ 3.1 12   h*    n=    p=    h        0.0000      0.0    0.0000      0.0   -0.3500      0.0
+ 3.1 12   h*    n=    p=    o        0.0000      0.0    0.0000      0.0   -0.3500      0.0
+ 3.1 12   p=    n=    p=    h        0.0000      0.0    0.0000      0.0    0.0000      0.0
+ 3.1 12   p=    n=    p=    n=       0.0000      0.0    0.0000      0.0    0.0000      0.0
+ 1.0  1   cp    nh    np    cp       0.0000      0.0   14.4766      0.0    0.0000      0.0
+ 1.0  1   h*    nh    np    cp       0.0000      0.0    7.4549      0.0    0.0000      0.0
+ 1.0  1   cp    np    np    cp       0.0000      0.0   13.7232      0.0    0.0000      0.0
+ 3.1 12   *     o     p=    *        5.7083      0.0    2.1176      0.0    0.0000      0.0
+ 3.1 12   h*    o     p=    h        5.7083      0.0    2.1176      0.0    0.0000      0.0
+ 3.1 12   h*    o     p=    n=       5.7083      0.0    2.1176      0.0    0.0000      0.0
+ 3.1 12   h*    o     p=    o        5.7083      0.0    2.1176      0.0    0.0000      0.0
+ 3.0 10   az    oas   sz    oas     -4.8417      0.0   -0.6233      0.0   -1.7530      0.0
+ 3.0 10   az    oas   sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
+ 3.0 10   az    oas   sz    osh      1.0239      0.0    0.2734      0.0    0.0173      0.0
+ 3.0 10   az    oas   sz    oss      0.2875      0.0    1.0574      0.0   -0.0222      0.0
+ 3.0 10   az    ob    sz    oas    -23.4547      0.0    5.3019      0.0    1.7206      0.0
+ 3.0 10   az    ob    sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
+ 3.0 10   az    ob    sz    osh    -20.7064      0.0    4.3987      0.0   -0.5242      0.0
+ 3.0 10   az    ob    sz    oss    -23.4547      0.0    5.3019      0.0    1.7206      0.0
+ 3.0 10   hb    ob    sz    oas    -15.3826      0.0   -4.7952      0.0    0.6596      0.0
+ 3.0 10   hb    ob    sz    ob     -12.5965      0.0   -5.0843      0.0    0.2414      0.0
+ 3.0 10   hb    ob    sz    osh    -12.5965      0.0   -5.0843      0.0    0.2414      0.0
+ 3.0 10   hb    ob    sz    oss    -15.3826      0.0   -4.7952      0.0    0.6596      0.0
+ 3.0 10   hos   ob    sz    ob      -0.5851      0.0   -1.4467      0.0   -0.3115      0.0
+ 3.0 10   sz    ob    sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
+ 3.0 10   hos   osh   sz    oas      1.1145      0.0   -0.4708      0.0   -0.3937      0.0
+ 3.0 10   hos   osh   sz    ob      -0.5851      0.0   -1.4467      0.0   -0.3115      0.0
+ 3.0 10   hos   osh   sz    osh      0.4627      0.0    0.1147      0.0    0.0390      0.0
+ 3.0 10   hos   osh   sz    oss      2.3777      0.0   -0.0069      0.0   -0.5244      0.0
+ 1.0  4   h*    osi   sio   c       -0.6741      0.0    0.3661      0.0   -0.1008      0.0
+ 1.0  4   h*    osi   sio   h       -0.7720      0.0    0.9364      0.0   -0.1169      0.0
+ 1.0  4   h*    osi   sio   osi     -0.6741      0.0    0.3661      0.0   -0.1008      0.0
+ 1.0  4   sio   osi   sio   c        0.0000      0.0    0.0000      0.0   -0.1300      0.0
+ 1.0  4   sio   osi   sio   h        0.0000      0.0    0.0000      0.0   -0.1300      0.0
+ 1.0  4   sio   osi   sio   osi      0.3000      0.0    0.3658      0.0    0.0000      0.0
+ 3.0 10   sz    oss   sz    oas     -0.3747      0.0    0.3232      0.0   -0.0194      0.0
+ 3.0 10   sz    oss   sz    ob      -2.3957      0.0    0.4026      0.0    0.0077      0.0
+ 3.0 10   sz    oss   sz    osh     -0.2403      0.0    0.1673      0.0    0.0002      0.0
+ 3.0 10   sz    oss   sz    oss     -0.3417      0.0    0.0961      0.0    0.1683      0.0
+ 1.0  1   c     s     s     c       -1.8578      0.0   -3.8321      0.0   -0.4469      0.0
+ 1.0  1   c     s     s     h       -0.4956      0.0   -3.4601      0.0   -0.2482      0.0
+ 1.0  1   h     s     s     h       -0.0528      0.0   -3.5171      0.0   -0.2394      0.0
+ 2.2  9   c     si    si    c        0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   c     si    si    cp       0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   c     si    si    h        0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   c     si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   cp    si    si    cp       0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   cp    si    si    h        0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   cp    si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   h     si    si    h        0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   h     si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
+ 2.2  9   si    si    si    si       0.0000      0.0    0.0000      0.0   -0.0653      0.0
+
+
+#wilson_out_of_plane  cff91
+
+> E = K * (Chi - Chi0)^2
+
+!Ver Ref    I     J     K     L       KChi      Chi0
+!--- ---  ----- ----- ----- -----   --------  ---------
+ 1.0  1   nr    c+    nr    nr       54.4060     0.0000
+ 1.0  1   c     c-    o-    o-       44.1500     0.0000
+ 1.0  1   h     c-    o-    o-       45.7520     0.0000
+ 1.0  1   c     c=    c     c=        2.0568     0.0000
+ 1.0  1   c     c=    c=    h         2.0765     0.0000
+ 1.0  1   c=    c=    h     h         2.8561     0.0000
+ 1.0  1   c     c_0   c     o_1      38.7949     0.0000
+ 1.0  1   c     c_0   cp    o_1      38.7949     0.0000
+ 1.0  1   c     c_0   h     o_1      38.4069     0.0000
+ 1.0  1   c     c_0   o     o_1      46.9264     0.0000
+ 1.0  1   cp    c_0   cp    o_1      38.7949     0.0000
+ 1.0  1   cp    c_0   h     o_1      38.4069     0.0000
+ 1.0  1   h     c_0   h     o_1      37.8733     0.0000
+ 1.0  1   h     c_0   o     o_1      45.3800     0.0000
+ 2.1  8   c     c_1   n_2   o_1      24.3329     0.0000
+ 2.1  8   c     c_1   o_1   o_2      46.9264     0.0000
+ 2.1  8   cp    c_1   n_2   o_1      49.3740     0.0000
+ 2.1  6   cp    c_1   o_1   o_2      49.3740     0.0000
+ 2.1  7   h     c_1   n_2   o_1      23.1691     0.0000
+ 2.1  8   h     c_1   o_1   o_2      45.3800     0.0000
+ 2.1  7   n_2   c_2   n_2   o_1      59.3740     0.0000
+ 2.1  7   n_2   c_2   o_1   o_2      49.3740     0.0000
+ 2.1  7   o_1   c_2   o_2   o_2      51.6374     0.0000
+ 2.0  5   c     cp    cp    cp        7.8153     0.0000
+ 1.0  1   c     cp    cp    cp        6.9644     0.0000
+ 1.3  1   c     cp    cp    np       10.4920     0.0000
+ 2.1  6   c_1   cp    cp    cp       17.0526     0.0000
+ 1.0  1   cp    cp    cp    cp        7.1794     0.0000
+ 3.1 12   cp    cp    cp    h         4.8912     0.0000
+ 1.0  1   cp    cp    cp    h         7.6012     0.0000
+ 2.1  7   cp    cp    cp    n_2      17.0526     0.0000
+ 1.0  1   cp    cp    cp    nh        8.3206     0.0000
+ 1.0  1   cp    cp    cp    nn       10.7855     0.0000
+ 1.0  1   cp    cp    cp    o        13.0421     0.0000
+ 2.1  6   cp    cp    cp    o_2      -8.8126     0.0000
+ 2.0  5   cp    cp    cp    oz       19.8126     0.0000
+ 3.1 12   cp    cp    cp    p=        6.7092     0.0000
+ 2.2  9   cp    cp    cp    si        5.3654     0.0000
+ 1.0  1   cp    cp    h     nh        7.9682     0.0000
+ 1.0  1   cp    cp    h     np       10.4920     0.0000
+ 1.0  1   cp    cp    h     op        8.1654     0.0000
+ 1.0  1   cp    cp    h     sp        5.5684     0.0000
+ 1.0  1   h     cp    nh    nh       10.2877     0.0000
+ 1.0  1   h     cp    nh    np        8.8464     0.0000
+ 1.0  1   h     cp    np    np       14.3802     0.0000
+ 1.0  1   h     cp    np    op       10.8102     0.0000
+ 1.0  1   h     cp    np    sp        7.3414     0.0000
+ 1.0  1   nn    cp    np    np       15.0921     0.0000
+ 1.1  1   n=    cr    nr    nr       54.4060     0.0000
+ 2.0  5   oo    cz    oz    oz       51.6374     0.0000
+ 1.0  1   c     n     c     c_1       0.0000     0.0000
+ 1.0  1   c     n     c_1   h*        0.0000     0.0000
+ 1.0  1   c_1   n     c_1   h*        0.0000     0.0000
+ 1.0  1   c_1   n     h*    h*        0.0000     0.0000
+ 1.1  1   c     n=    cr    h*        0.3176     0.0000
+ 2.1  8   c     n_2   c_1   hn2      -5.3119     0.0000
+ 2.1  7   c     n_2   c_2   hn2      -5.3119     0.0000
+ 2.1  8   c_1   n_2   cp    hn2       4.4181     0.0000
+ 2.1  8   c_1   n_2   hn2   hn2      -6.5636     0.0000
+ 2.1  7   c_2   n_2   cp    hn2       4.4181     0.0000
+ 2.1  7   c_2   n_2   hn2   hn2      -6.5636     0.0000
+ 1.0  1   c     na    c     c         0.0000     0.0000
+ 1.0  1   c     na    c     h*        0.0000     0.0000
+ 1.0  1   c     na    h*    h*        0.0000     0.0000
+ 1.0  1   cp    nh    cp    h*        5.9154     0.0000
+ 1.0  1   cp    nh    h*    np        4.9959     0.0000
+ 1.0  1   cp    nn    h*    h*        0.0000     0.0000
+ 1.0  1   c     nr    c+    h*        0.3176     0.0000
+ 1.0  1   c+    nr    h*    h*        1.0035     0.0000
+ 1.1  1   cr    nr    h*    h*        1.0035     0.0000
+ 3.0 10   az    ob    hb    sz      116.0100     3.8934
+
+
+#wilson_out_of_plane  cff91_auto
+
+> E = K * (Chi - Chi0)^2
+
+!Ver Ref    I     J     K     L       KChi      Chi0
+!--- ---  ----- ----- ----- -----   --------  ---------
+ 2.0  1   *     c'_   *     *        36.0000     0.0000
+ 2.0  1   *     c+_   *     *        54.4060     0.0000
+ 2.0  1   *     c=_   *     *         2.0568     0.0000
+ 2.0  1   *     cp_   *     *        10.0000     0.0000
+ 2.0  1   *     n=_   *     *         0.5000     0.0000
+ 2.0  1   *     n_    *     *         0.1000     0.0000
+ 2.0  1   *     na_   *     *         0.0000     0.0000
+ 2.0  1   *     np_   *     *         5.5000     0.0000
+ 2.0  1   *     nr_   *     *         1.0035     0.0000
+ 2.0  1   *     o_    *     *         0.0000     0.0000
+ 2.0  1   *     p_    *     *         0.0000     0.0000
+ 2.0  1   *     s_    *     *         0.0000     0.0000
+
+
+#nonbond(9-6)         cff91
+
+> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
+> where    r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
+>
+>        eps(ij) = 2 sqrt(eps(i) * eps(j)) * 
+>                   r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
+
+@type r-eps
+@combination sixth-power
+
+!Ver Ref    I          r             eps
+!--- ---  -----   -------------  -----------
+ 2.1 11      Ag         3.0222      4.10020
+ 2.1 11      Al         2.9964      3.32320
+ 2.1 11      Au         3.0177      6.09800
+ 2.0  3      Br         4.2150      0.30500
+ 2.0  3      Cl         3.9150      0.30500
+ 2.1 11      Cr         2.6764      5.80440
+ 2.1 11      Cu         2.6775      3.81870
+ 2.1 11      Fe         2.6595     13.88920
+ 2.1 11      K          4.8858      0.74410
+ 2.1 11      Li         3.2494      0.72140
+ 2.1 11      Mo         2.9184      9.78710
+ 2.1 11      Na         3.9624      0.73800
+ 2.1 11      Ni         2.6105      5.07370
+ 2.1 11      Pb         3.6541     34.18600
+ 2.1 11      Pd         2.8810      6.08460
+ 2.1 11      Pt         2.9034      9.14470
+ 2.1 11      Sn         2.9927      4.84330
+ 2.1 11      W          2.9344     12.04700
+ 2.1  8      ar         3.8400      0.24640
+ 3.0 10      az         0.0001      0.00000
+ 2.1  8      br         4.3000      0.34890
+ 2.0  1      c          4.0100      0.05400
+ 2.0  1      c+         3.3080      0.12000
+ 2.0  1      c-         3.9080      0.12000
+ 2.1  8      c=         3.9000      0.06400
+ 2.0  1      c=         4.0100      0.06400
+ 2.0  1      c=1        4.0100      0.06400
+ 2.0  1      c=2        4.0100      0.06400
+ 2.0  1      c_0        3.3080      0.12000
+ 2.1  6      c_1        3.8100      0.12000
+ 2.1  7      c_2        3.8100      0.12000
+ 2.1  8      ca+        3.9800      0.30150
+ 2.1  8      cl         3.9200      0.22470
+ 2.0  1      cp         4.0100      0.06400
+ 2.0  1      cr         3.3080      0.12000
+ 2.0  1      ct         4.0100      0.06400
+ 2.0  5      cz         3.9000      0.06400
+ 2.1  8      f          3.2000      0.05980
+ 2.0  1      h          2.9950      0.02000
+ 2.0  1      h*         1.0980      0.01300
+ 2.0  1      h+         1.0980      0.01300
+ 3.0 10      hb         1.2149      5.23020
+ 2.1  8      he         2.9000      0.02030
+ 2.1  7      hn2        1.6500      0.01300
+ 2.1  6      ho2        1.1100      0.01300
+ 2.0  5      ho2        1.0100      0.15000
+ 3.0 10      hoa        1.2879      3.68600
+ 3.0 10      hos        2.3541      0.09880
+ 2.2  9      hsi        2.9400      0.02300
+ 2.0  3      i          4.8000      0.40000
+ 2.1  8      kr         4.3000      0.40280
+ 2.0  1      n          4.0700      0.10600
+ 2.0  1      n+         3.2620      0.06500
+ 3.1 12      n=         3.8000      0.08000
+ 2.0  1      n=         4.1210      0.06200
+ 2.0  1      n=1        4.1210      0.06200
+ 2.0  1      n=2        4.1210      0.06200
+ 2.1  7      n_2        3.6000      0.10600
+ 2.0  1      na         4.0700      0.06500
+ 2.1  8      ne         3.1300      0.07090
+ 2.0  1      nh         4.0700      0.13400
+ 2.0  1      nn         4.0700      0.06500
+ 2.0  1      np         3.5700      0.04100
+ 2.0  1      nr         4.0700      0.10600
+ 2.0  1      nt         3.5700      0.06500
+ 2.1  8      nz         3.7500      0.06500
+ 2.0  1      nz         3.5700      0.06500
+ 2.0  1      o          3.5350      0.24000
+ 2.0  1      o*         3.6080      0.27400
+ 2.0  1      o-         3.5960      0.16700
+ 2.1  8      o=         3.5350      0.06000
+ 2.1  6      o_1        3.3000      0.26700
+ 2.0  1      o_1        3.5350      0.26700
+ 2.1  6      o_2        3.4200      0.24000
+ 3.0 10      oah        3.7245      0.10260
+ 3.0 10      oas        5.2591      0.01290
+ 3.0 10      ob         5.2191      0.01350
+ 2.0  5      oo         3.2000      0.25700
+ 2.0  1      op         3.5350      0.10900
+ 3.0 10      osh        3.4618      0.15910
+ 1.0  4      osi        3.3500      0.24000
+ 3.0 10      oss        3.4506      0.16220
+ 2.0  5      oz         3.3200      0.24000
+ 2.0  3      p          4.2950      0.21500
+ 3.1 12      p=         4.3000      0.21500
+ 2.0  1      s          4.0270      0.07100
+ 2.1  8      s'         4.0270      0.25000
+ 2.0  1      s'         4.0270      0.07100
+ 2.2  9      si         4.4500      0.19000
+ 2.0  3      si         4.4350      0.09500
+ 1.0  4      sio        4.2840      0.07000
+ 2.0  1      sp         4.0270      0.07100
+ 3.0 10      sz         0.0001      0.00000
+ 2.1  8      xe         4.5600      0.45500
+
+
+#bond-bond            cff91
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver Ref    I     J     K      K(b,b')
+!--- ---  ----- ----- -----   --------
+ 3.0 10   oah   az    oah      16.7944
+ 3.0 10   oah   az    oas      25.1407
+ 3.0 10   oah   az    ob       41.5999
+ 3.0 10   oas   az    oas     -108.1740
+ 3.0 10   oas   az    ob       52.7878
+ 1.0  1   c     c     c         0.0000
+ 1.0  1   c     c     c-       16.4650
+ 1.0  1   c     c     c=        7.7827
+ 1.0  1   c     c     c=1       7.7827
+ 1.0  1   c     c     c=2       7.7827
+ 1.0  1   c     c     c_0      16.1683
+ 2.1  8   c     c     c_1       5.4199
+ 1.3  1   c     c     cp        0.0000
+ 1.0  1   c     c     h         3.3872
+ 1.0  1   c     c     n         3.5446
+ 1.0  1   c     c     n+       16.4280
+ 1.1  1   c     c     n=       22.7100
+ 1.1  1   c     c     n=1      22.7100
+ 1.1  1   c     c     n=2      22.7100
+ 2.1  7   c     c     n_2      11.1849
+ 1.0  1   c     c     na        4.6217
+ 1.0  1   c     c     nr       22.7100
+ 1.0  1   c     c     o        11.4318
+ 2.1  6   c     c     o_2      23.2647
+ 1.0  4   c     c     oz       23.2647
+ 1.0  1   c     c     s        10.9186
+ 1.0  1   c-    c     h        -1.1701
+ 1.3  1   c-    c     n         0.0000
+ 1.0  1   c=    c     c=        3.3730
+ 1.0  1   c=    c     c=1       3.3730
+ 1.0  1   c=    c     c=2       3.3730
+ 1.0  1   c=    c     h         9.9922
+ 1.0  1   c=1   c     c=1       3.3730
+ 1.0  1   c=1   c     c=2       3.3730
+ 1.0  1   c=1   c     h         9.9922
+ 1.0  1   c=2   c     c=2       3.3730
+ 1.0  1   c=2   c     h         9.9922
+ 1.0  1   c_0   c     h         2.2522
+ 1.0  1   c_0   c     o         6.2211
+ 2.1  8   c_1   c     h         0.7115
+ 1.0  1   c_1   c     n        -3.8353
+ 1.3  1   c_1   c     n+        0.0000
+ 1.0  1   cp    c     h         2.9168
+ 1.0  1   h     c     h         5.3316
+ 1.0  1   h     c     n        15.2994
+ 1.0  1   h     c     n+       -1.4797
+ 1.1  1   h     c     n=        5.6638
+ 1.1  1   h     c     n=1       5.6638
+ 1.1  1   h     c     n=2       5.6638
+ 2.1  7   h     c     n_2      16.1478
+ 1.0  1   h     c     na       12.4260
+ 1.0  1   h     c     nr        5.6638
+ 1.0  1   h     c     o        23.1979
+ 2.1  6   h     c     o_2       5.6454
+ 1.0  4   h     c     oz        5.6454
+ 1.0  1   h     c     s         7.0463
+ 2.2  9   h     c     si        1.6561
+ 1.0  4   h     c     sio       6.3820
+ 2.1  6   o_2   c     o_2       8.2983
+ 1.0  4   oz    c     oz        8.2983
+ 1.0  1   s     c     s       -22.3144
+ 1.0  1   nr    c+    nr       88.8170
+ 1.0  1   c     c-    o-       57.8750
+ 1.0  1   h     c-    o-       55.5960
+ 1.0  1   o-    c-    o-      166.5900
+ 1.0  1   c     c=    c         3.3730
+ 1.0  1   c     c=    c=       17.7913
+ 1.0  1   c     c=    c=1      17.7913
+ 1.0  1   c     c=    c=2      17.7913
+ 1.0  1   c     c=    h         3.4394
+ 1.0  1   c=    c=    h        10.1047
+ 1.0  1   c=1   c=    h        10.1047
+ 1.0  1   c=2   c=    h        10.1047
+ 1.0  1   h     c=    h         4.8506
+ 2.1  8   o-    c=    o-      170.0000
+ 2.1  8   s'    c=    s'      120.0000
+ 1.0  1   c     c=1   c         3.3730
+ 1.0  1   c     c=1   c=       17.7913
+ 1.0  1   c     c=1   c=1      17.7913
+ 1.0  1   c     c=1   c=2      17.7913
+ 1.0  1   c     c=1   h         3.4394
+ 1.0  1   c=    c=1   h        10.1047
+ 1.0  1   c=1   c=1   h        10.1047
+ 1.0  1   c=2   c=1   h        10.1047
+ 1.0  1   h     c=1   h         4.8506
+ 1.0  1   c     c=2   c         3.3730
+ 1.0  1   c     c=2   c=       17.7913
+ 1.0  1   c     c=2   c=1      17.7913
+ 1.0  1   c     c=2   c=2      17.7913
+ 1.0  1   c     c=2   h         3.4394
+ 1.0  1   c=    c=2   h        10.1047
+ 1.0  1   c=1   c=2   h        10.1047
+ 1.0  1   c=2   c=2   h        10.1047
+ 1.0  1   h     c=2   h         4.8506
+ 1.0  1   c     c_0   c        -7.1992
+ 1.0  1   c     c_0   h        -6.8198
+ 1.0  1   c     c_0   o_1      77.5201
+ 1.0  1   h     c_0   h        -1.1646
+ 1.0  1   h     c_0   o_1      72.7273
+ 1.0  1   o     c_0   o_1     210.1813
+ 2.1  8   c     c_1   n_2      56.4788
+ 2.1  8   c     c_1   o_1      46.0685
+ 2.1  8   c     c_1   o_2      19.1069
+ 2.1  8   cp    c_1   n_2      69.9445
+ 2.1  6   cp    c_1   o_1     116.9445
+ 2.1  6   cp    c_1   o_2      69.9445
+ 2.1  8   h     c_1   n_2       2.8000
+ 2.1  8   h     c_1   o_1      42.1741
+ 2.1  8   h     c_1   o_2      33.1111
+ 1.0  1   n     c_1   n        25.9530
+ 1.0  1   n     c_1   o_1     138.4954
+ 2.1  8   n_2   c_1   o_1     116.9445
+ 2.1  8   n_2   c_1   o_2      84.5263
+ 2.1  6   o_1   c_1   o_2     121.4880
+ 2.1  7   n_2   c_2   n_2      84.5263
+ 2.1  7   n_2   c_2   o_1     115.4645
+ 2.1  7   n_2   c_2   o_2      84.5263
+ 2.1  7   o_1   c_2   o_2     122.4966
+ 2.1  7   o_2   c_2   o_2      83.7102
+ 1.0  1   c     cp    cp       12.0676
+ 1.3  1   c     cp    np        0.0000
+ 2.1  6   c_1   cp    cp       37.8749
+ 1.0  1   cp    cp    cp       68.2856
+ 1.0  1   cp    cp    h         1.0795
+ 2.1  7   cp    cp    n_2      37.8749
+ 1.0  1   cp    cp    nh       70.0451
+ 1.0  1   cp    cp    nn       46.9513
+ 1.0  1   cp    cp    np      104.8601
+ 1.0  1   cp    cp    o        48.4754
+ 2.1  6   cp    cp    o_2      30.3889
+ 1.0  1   cp    cp    op       80.0290
+ 1.0  4   cp    cp    oz       30.3889
+ 2.2  9   cp    cp    si       21.3938
+ 1.0  1   cp    cp    sp       72.5954
+ 1.0  1   h     cp    nh        0.8510
+ 1.0  1   h     cp    np       11.4027
+ 2.1  6   h     cp    o_2       4.5800
+ 1.0  1   h     cp    op        2.1806
+ 1.0  4   h     cp    oz        4.5800
+ 1.0  1   h     cp    sp       -1.0209
+ 1.0  1   nh    cp    nh       97.2420
+ 1.0  1   nh    cp    np      124.5049
+ 1.0  1   nn    cp    np       99.2160
+ 1.0  1   np    cp    np      125.0057
+ 1.0  1   np    cp    op      139.6091
+ 1.0  1   np    cp    sp      123.7272
+ 1.1  1   n=    cr    nr      116.9445
+ 1.1  1   n=1   cr    nr      116.9445
+ 1.1  1   n=2   cr    nr      116.9445
+ 1.1  1   nr    cr    nr       25.9530
+ 1.0  4   oo    cz    oz      122.4966
+ 1.0  4   oz    cz    oz       83.7102
+ 1.0  1   c     n     c        -1.4980
+ 1.0  1   c     n     c_1      12.1186
+ 1.0  1   c     n     h*       -3.4710
+ 1.0  1   c_1   n     c_1      25.9530
+ 1.0  1   c_1   n     h*       -4.3126
+ 1.0  1   h*    n     h*       -0.5655
+ 1.0  1   c     n+    c        14.9590
+ 1.0  1   c     n+    h+        8.6951
+ 1.0  1   h+    n+    h+        2.8266
+ 1.1  1   c     n=    cr       48.6960
+ 2.1  8   c     n_2   c_1      27.8556
+ 2.1  7   c     n_2   c_2      27.8556
+ 2.1  7   c     n_2   hn2       5.2897
+ 2.1  8   c_1   n_2   cp       41.4233
+ 2.1  8   c_1   n_2   hn2       8.6253
+ 2.1  7   c_2   n_2   cp       41.4233
+ 2.1  7   c_2   n_2   hn2       8.6253
+ 2.1  7   cp    n_2   hn2       8.2930
+ 2.1  7   hn2   n_2   hn2      10.2817
+ 1.0  1   c     na    c        -2.1113
+ 1.0  1   c     na    h*       -6.4168
+ 1.0  1   h*    na    h*       -1.8749
+ 1.0  1   cp    nh    cp       97.2420
+ 1.0  1   cp    nh    h*        0.5187
+ 1.1  1   cp    nh    hi        0.5187
+ 1.0  1   cp    nh    np       99.0082
+ 1.0  1   h*    nh    np        2.0609
+ 1.1  1   hi    nh    np        2.0609
+ 1.0  1   cp    nn    h*        4.5393
+ 1.0  1   h*    nn    h*       -9.9447
+ 1.0  1   cp    np    cp      125.0057
+ 1.0  1   cp    np    nh       94.4808
+ 1.0  1   cp    np    np      140.0177
+ 1.0  1   c     nr    c+       48.6960
+ 1.0  1   c     nr    h*       12.5630
+ 1.0  1   c+    nr    h*       15.7970
+ 1.1  1   cr    nr    h*        0.0000
+ 1.0  1   h*    nr    h*        1.4574
+ 1.0  1   c     o     c        -7.1131
+ 1.0  1   c     o     c_0      26.1360
+ 1.0  1   c     o     h*       -9.6879
+ 1.0  1   c_0   o     h*       -6.2138
+ 1.0  1   cp    o     h*       20.6577
+ 1.2  1   h*    o*    h*       -9.5000
+ 2.1  6   c     o_2   c_1      45.4503
+ 2.1  7   c     o_2   c_2      42.0941
+ 2.1  6   c_1   o_2   cp       69.5999
+ 2.1  6   c_1   o_2   ho2       9.5671
+ 2.1  7   c_2   o_2   cp       69.5999
+ 2.1  7   c_2   o_2   ho2       6.9326
+ 3.0 10   az    oah   hoa       1.0500
+ 3.0 10   az    oas   sz       33.7345
+ 3.0 10   az    ob    hb       28.4668
+ 3.0 10   az    ob    sz       79.6629
+ 3.0 10   hb    ob    sz      -21.7346
+ 1.0  1   cp    op    cp      109.9080
+ 3.0 10   hos   osh   sz        8.8125
+ 1.0  4   h*    osi   sio       6.3820
+ 1.0  4   sio   osi   sio      41.1143
+ 3.0 10   sz    oss   sz      178.8840
+ 1.0  4   c     oz    cz       42.0941
+ 1.0  4   cp    oz    cz       69.5999
+ 1.0  4   cz    oz    h         9.8230
+ 1.0  4   cz    oz    ho2       6.9326
+ 3.1 12   h     p=    h        20.0000
+ 1.0  1   c     s     c       -22.3144
+ 1.0  1   c     s     h        -0.5700
+ 1.0  1   c     s     s        -3.6612
+ 1.0  1   h     s     h        -0.9847
+ 1.0  1   h     s     s        -0.0556
+ 2.1  8   o-    s'    o-       40.0000
+ 2.2  9   c     si    c         3.7419
+ 2.2  9   c     si    h         3.9264
+ 2.2  9   c     si    si        2.3030
+ 2.2  9   cp    si    h         3.9340
+ 2.2  9   h     si    h         4.6408
+ 2.2  9   h     si    si        3.5172
+ 2.2  9   si    si    si        6.0704
+ 1.0  4   c     sio   c         5.4896
+ 1.0  4   c     sio   h         4.6016
+ 1.0  4   c     sio   osi       5.4896
+ 1.0  4   h     sio   h         2.9645
+ 1.0  4   h     sio   osi      11.6183
+ 1.0  4   osi   sio   osi      41.1143
+ 1.0  1   cp    sp    cp        4.0747
+ 3.0 10   oas   sz    osh     109.4200
+ 3.0 10   oas   sz    oss      41.0346
+ 3.0 10   ob    sz    osh       0.9313
+ 3.0 10   ob    sz    oss      61.5679
+ 3.0 10   osh   sz    osh      72.1792
+ 3.0 10   osh   sz    oss      25.1384
+ 3.0 10   oss   sz    oss     178.8840
+
+
+#bond-bond_1_3        cff91
+
+> E = K(b,b') * (R - R0) * (R' - R0')
+
+!Ver Ref    I     J     K     L      K(b,b')
+!--- ---  ----- ----- ----- -----   --------
+ 1.0  1   h     c     cp    cp       -3.4826
+ 1.0  1   c     cp    cp    cp        2.5085
+ 1.0  1   c     cp    cp    h         0.8743
+ 2.1  8   cp    cp    cp    cp       53.0000
+ 1.0  1   cp    cp    cp    cp      -73.6169
+ 1.0  1   cp    cp    cp    h        -6.2741
+ 1.0  1   cp    cp    cp    nh      -40.3954
+ 1.0  1   cp    cp    cp    nn       -9.7999
+ 1.0  1   cp    cp    cp    np      -114.6133
+ 1.0  1   cp    cp    cp    o        -2.2436
+ 1.0  1   cp    cp    cp    op      -73.8410
+ 1.0  1   cp    cp    cp    sp      -54.3603
+ 1.0  1   h     cp    cp    h        -1.7077
+ 1.0  1   h     cp    cp    nh       -6.2449
+ 1.0  1   h     cp    cp    nn       -1.0746
+ 1.0  1   h     cp    cp    np        0.7474
+ 1.0  1   h     cp    cp    o         2.0517
+ 1.0  1   h     cp    cp    op       -1.7133
+ 1.0  1   h     cp    cp    sp        0.5491
+ 1.0  1   nh    cp    cp    nh      -71.6221
+ 1.0  1   nh    cp    cp    np      -54.0505
+ 1.0  1   np    cp    cp    np      -133.9418
+ 1.0  1   np    cp    cp    op      -114.6594
+ 1.0  1   np    cp    cp    sp      -87.1462
+ 1.0  1   cp    cp    nh    cp      -40.3954
+ 1.0  1   cp    cp    nh    h*      -23.4360
+ 1.1  1   cp    cp    nh    hi      -23.4360
+ 1.0  1   cp    cp    nh    np      -66.7435
+ 1.0  1   h     cp    nh    cp       -6.2449
+ 1.0  1   h     cp    nh    h*       -1.9118
+ 1.1  1   h     cp    nh    hi       -1.9118
+ 1.0  1   h     cp    nh    np       -1.3024
+ 1.0  1   nh    cp    nh    cp      -71.6221
+ 1.0  1   nh    cp    nh    h*      -16.8062
+ 1.1  1   nh    cp    nh    hi      -16.8062
+ 1.0  1   np    cp    nh    cp      -54.0505
+ 1.0  1   np    cp    nh    h*      -33.0647
+ 1.1  1   np    cp    nh    hi      -33.0647
+ 1.0  1   cp    cp    nn    h*        4.2366
+ 1.0  1   np    cp    nn    h*       -5.1852
+ 1.0  1   cp    cp    np    cp      -114.6133
+ 1.0  1   cp    cp    np    nh      -66.7435
+ 1.0  1   cp    cp    np    np      -149.4151
+ 1.0  1   h     cp    np    cp        0.7474
+ 1.0  1   h     cp    np    nh       -1.3024
+ 1.0  1   h     cp    np    np       -3.4334
+ 1.0  1   nh    cp    np    cp      -54.0505
+ 1.0  1   nn    cp    np    cp        6.4383
+ 1.0  1   np    cp    np    cp      -133.9418
+ 1.0  1   op    cp    np    cp      -114.6594
+ 1.0  1   op    cp    np    np      -101.5242
+ 1.0  1   sp    cp    np    cp      -87.1462
+ 1.0  1   sp    cp    np    np      -89.5542
+ 1.0  1   cp    cp    o     h*        1.1590
+ 1.0  1   cp    cp    op    cp      -73.8410
+ 1.0  1   h     cp    op    cp       -1.7133
+ 1.0  1   np    cp    op    cp      -114.6594
+ 1.0  1   cp    cp    sp    cp      -54.3603
+ 1.0  1   h     cp    sp    cp        0.5491
+ 1.0  1   np    cp    sp    cp      -87.1462
+ 1.0  1   cp    nh    np    cp      -54.0505
+ 1.0  1   h*    nh    np    cp      -33.0647
+ 1.1  1   hi    nh    np    cp      -33.0647
+ 1.0  1   cp    np    np    cp      -133.9418
+
+
+#bond-angle           cff91
+
+> E = K * (R - R0) * (Theta - Theta0)
+
+!Ver Ref    I     J     K     K(b,theta)  K(b',theta)
+!--- ---  ----- ----- -----   ----------  -----------
+ 3.0 10   oah   az    oah       21.5223
+ 3.0 10   oah   az    oas        5.5077      45.3577
+ 3.0 10   oah   az    ob        28.6676      39.7369
+ 3.0 10   oas   az    oas       72.8961
+ 3.0 10   oas   az    ob        56.3309      50.5314
+ 1.0  1   c     c     c          8.0160
+ 1.0  1   c     c     c*        17.6996      13.7504
+ 1.0  1   c     c     c-        23.0840      19.1590
+ 1.0  1   c     c     c=        15.9818      18.9779
+ 1.0  1   c     c     c=1       15.9818      18.9779
+ 1.0  1   c     c     c=2       15.9818      18.9779
+ 2.1  8   c     c     c_1       18.1678      15.8758
+ 1.3  1   c     c     cp         0.0000       0.0000
+ 1.0  1   c     c     h         20.7540      11.4210
+ 1.0  1   c     c     n         -5.4790       4.6031
+ 1.0  1   c     c     n+        14.0620      49.7730
+ 1.1  1   c     c     n=        19.2440      59.4220
+ 1.1  1   c     c     n=1       19.2440      59.4220
+ 1.1  1   c     c     n=2       19.2440      59.4220
+ 2.1  7   c     c     n_2       18.3324      46.2073
+ 1.0  1   c     c     na         6.0876      16.5702
+ 1.0  1   c     c     nr        19.2440      59.4220
+ 1.0  1   c     c     o          2.6868      20.4033
+ 2.1  6   c     c     o_2       23.3920      47.9487
+ 2.0  5   c     c     oz        23.3920      47.9487
+ 1.0  1   c     c     s         -3.5621      22.3865
+ 1.0  1   c*    c     h         15.5988      14.6287
+ 1.0  1   c-    c     h         11.8650      14.9650
+ 1.3  1   c-    c     n          0.0000       0.0000
+ 1.0  1   c=    c     c=         8.2266
+ 1.0  1   c=    c     c=1        8.2266       8.2266
+ 1.0  1   c=    c     c=2        8.2266       8.2266
+ 1.0  1   c=    c     h         20.8767      14.2741
+ 1.0  1   c=1   c     c=1        8.2266
+ 1.0  1   c=1   c     c=2        8.2266       8.2266
+ 1.0  1   c=1   c     h         20.8767      14.2741
+ 1.0  1   c=2   c     c=2        8.2266
+ 1.0  1   c=2   c     h         20.8767      14.2741
+ 1.0  1   c_0   c     o        -12.1485       6.5577
+ 2.1  8   c_1   c     h         12.4632       9.1765
+ 1.0  1   c_1   c     n         -5.1640      17.3942
+ 1.3  1   c_1   c     n+         0.0000       0.0000
+ 1.0  1   cp    c     h         26.4608      11.7717
+ 1.0  1   h     c     h         18.1030
+ 1.0  1   h     c     n         10.6917      34.8907
+ 1.0  1   h     c     n+        15.8820      50.0180
+ 1.1  1   h     c     n=         6.4066      46.3730
+ 1.1  1   h     c     n=1        6.4066      46.3730
+ 1.1  1   h     c     n=2        6.4066      46.3730
+ 2.1  7   h     c     n_2       12.6574      48.1889
+ 1.0  1   h     c     na        13.4582      42.4332
+ 1.0  1   h     c     nr         6.4066      46.3730
+ 1.0  1   h     c     o          4.6189      55.3270
+ 2.1  6   h     c     o_2        8.6864      57.4975
+ 2.0  5   h     c     oz         8.6864      57.4975
+ 1.0  1   h     c     s          9.3225      44.9874
+ 2.2  9   h     c     si        16.6908      18.2764
+ 1.0  4   h     c     sio       14.7189      12.8694
+ 1.0  1   s     c     s        -20.1517
+ 1.0  1   nr    c+    nr        60.9880
+ 1.0  1   c     c-    o-        51.5840      62.0560
+ 1.0  1   h     c-    o-        36.5860      60.2920
+ 1.0  1   o-    c-    o-        73.3500
+ 1.0  1   c     c=    c          4.9578
+ 1.0  1   c     c=    c=        31.5885      24.2252
+ 1.0  1   c     c=    c=1       31.5885      24.2252
+ 1.0  1   c     c=    c=2       31.5885      24.2252
+ 1.0  1   c     c=    h         17.6452      15.3492
+ 1.0  1   c=    c=    h         23.3588      19.0592
+ 1.0  1   c=1   c=    h         23.3588      19.0592
+ 1.0  1   c=2   c=    h         23.3588      19.0592
+ 1.0  1   h     c=    h         17.9795
+ 1.0  1   c     c=1   c          4.9578
+ 1.0  1   c     c=1   c=        31.5885      24.2252
+ 1.0  1   c     c=1   c=1       31.5885      24.2252
+ 1.0  1   c     c=1   c=2       31.5885      24.2252
+ 1.0  1   c     c=1   h         17.6452      15.3492
+ 1.0  1   c=    c=1   h         23.3588      19.0592
+ 1.0  1   c=1   c=1   h         23.3588      19.0592
+ 1.0  1   c=2   c=1   h         23.3588      19.0592
+ 1.0  1   h     c=1   h         17.9795
+ 1.0  1   c     c=2   c          4.9578
+ 1.0  1   c     c=2   c=        31.5885      24.2252
+ 1.0  1   c     c=2   c=1       31.5885      24.2252
+ 1.0  1   c     c=2   c=2       31.5885      24.2252
+ 1.0  1   c     c=2   h         17.6452      15.3492
+ 1.0  1   c=    c=2   h         23.3588      19.0592
+ 1.0  1   c=1   c=2   h         23.3588      19.0592
+ 1.0  1   c=2   c=2   h         23.3588      19.0592
+ 1.0  1   h     c=2   h         17.9795
+ 1.0  1   c     c_0   c         13.7595
+ 1.0  1   c     c_0   h         10.1404       4.8798
+ 1.0  1   c     c_0   o_1       31.8455      46.6613
+ 1.0  1   h     c_0   h          9.2776
+ 1.0  1   h     c_0   o_1       12.4733      63.9355
+ 1.0  1   o     c_0   o_1       57.0987      79.4497
+ 2.1  8   c     c_1   n_2       25.3712       6.0803
+ 2.1  8   c     c_1   o_1       34.9982      37.1298
+ 2.1  8   c     c_1   o_2        1.3435       4.6978
+ 2.1  8   cp    c_1   n_2       72.8758      76.1093
+ 2.1  6   cp    c_1   o_1       72.8758      76.1093
+ 2.1  6   cp    c_1   o_2       72.8758      76.1093
+ 2.1  8   h     c_1   n_2       22.3253      31.3099
+ 2.1  8   h     c_1   o_1       15.2461      49.0551
+ 2.1  8   h     c_1   o_2        7.7210      19.8871
+ 1.0  1   n     c_1   n         68.0739
+ 1.0  1   n     c_1   o_1       62.7124      52.4045
+ 2.1  8   n_2   c_1   o_1       32.8758      46.1093
+ 2.1  6   o_1   c_1   o_2       76.2614      71.8761
+ 2.1  7   n_2   c_2   n_2       49.0875
+ 2.1  7   n_2   c_2   o_1       32.8758      46.1093
+ 2.1  7   n_2   c_2   o_2       32.7624      39.0875
+ 2.1  7   o_1   c_2   o_2       43.6008      31.8533
+ 2.1  7   o_2   c_2   o_2       52.6457
+ 1.0  1   c     cp    cp        47.0579      31.0771
+ 1.3  1   c     cp    np         0.0000       0.0000
+ 2.1  6   c_1   cp    cp        23.6977      45.8865
+ 1.0  1   cp    cp    cp        28.8708
+ 1.0  1   cp    cp    h         20.0033      24.2183
+ 2.1  7   cp    cp    n_2       35.8865      53.6977
+ 1.0  1   cp    cp    nh        64.0522      87.1000
+ 1.0  1   cp    cp    nn        39.4040      73.6548
+ 1.0  1   cp    cp    np        42.9246      93.4857
+ 1.0  1   cp    cp    o         58.4790     107.6806
+ 2.1  6   cp    cp    o_2       49.6672      83.6766
+ 1.0  1   cp    cp    op        97.6770     187.8282
+ 2.0  5   cp    cp    oz        49.6672      83.6766
+ 2.2  9   cp    cp    si        14.5831      23.7679
+ 1.0  1   cp    cp    sp        98.2635     135.6617
+ 1.0  1   h     cp    nh        20.9885      28.2335
+ 1.0  1   h     cp    np        19.5506      39.7430
+ 1.0  1   h     cp    op        18.9548      46.0338
+ 1.0  1   h     cp    sp        19.9829      21.5045
+ 1.0  1   nh    cp    nh       143.5717
+ 1.0  1   nh    cp    np       105.2357     135.8199
+ 1.0  1   nn    cp    np        78.2291      53.0190
+ 1.0  1   np    cp    np        88.0095
+ 1.0  1   np    cp    op       157.6130     201.2784
+ 1.0  1   np    cp    sp       158.8190     146.3903
+ 1.1  1   n=    cr    nr        76.1093      72.8758
+ 1.1  1   n=1   cr    nr        76.1093      72.8758
+ 1.1  1   n=2   cr    nr        76.1093      72.8758
+ 1.1  1   nr    cr    nr        68.0739
+ 2.0  5   oo    cz    oz        73.6008      81.8533
+ 2.0  5   oz    cz    oz       102.6457
+ 1.0  1   c     n     c         -2.0497
+ 1.0  1   c     n     c_1        3.7812      14.8633
+ 1.0  1   c     n     h*        11.8828       5.9339
+ 1.0  1   c_1   n     c_1       20.0533
+ 1.0  1   c_1   n     h*        29.5743      10.8422
+ 1.0  1   h*    n     h*        19.8125
+ 1.0  1   c     n+    c         23.0930
+ 1.0  1   c     n+    h+        27.8810       6.2182
+ 1.0  1   h+    n+    h+        10.1080
+ 1.1  1   c     n=    cr         5.7957      39.5260
+ 1.1  1   c     n=1   cr         5.7957      39.5260
+ 1.1  1   c     n=2   cr         5.7957      39.5260
+ 2.1  7   c     n_2   c_2       24.7740      40.3584
+ 2.1  7   c     n_2   hn2       13.8967      10.9972
+ 2.1  7   c_2   n_2   cp        34.7791      24.3705
+ 2.1  7   c_2   n_2   hn2       34.8312      15.0778
+ 2.1  7   cp    n_2   hn2       10.4568      12.8217
+ 2.1  7   hn2   n_2   hn2       11.5780
+ 1.0  1   c     na    c         -7.2229
+ 1.0  1   c     na    h*        31.8096      20.5799
+ 1.0  1   h*    na    h*        28.0322
+ 1.0  1   cp    nh    cp       113.4930
+ 1.0  1   cp    nh    h*         7.7413       4.8660
+ 1.1  1   cp    nh    hi         7.7413       4.8660
+ 1.0  1   cp    nh    np       128.9399     188.5399
+ 1.0  1   h*    nh    np        -0.5376      13.6130
+ 1.1  1   hi    nh    np        -0.5376      13.6130
+ 1.0  1   cp    nn    h*        38.5704      16.5524
+ 1.0  1   h*    nn    h*        17.1597
+ 1.0  1   cp    np    cp       111.2194
+ 1.0  1   cp    np    nh       139.9650     204.4943
+ 1.0  1   cp    np    np       125.6977     126.6400
+ 1.0  1   c     nr    c+         5.7957      39.5260
+ 1.0  1   c     nr    h*        18.4860       7.8369
+ 1.0  1   c+    nr    h*        27.0330       7.9962
+ 1.1  1   cr    nr    h*        24.8312      15.0778
+ 1.0  1   h*    nr    h*         8.4895
+ 1.0  1   c     o     c         -2.8112
+ 1.0  1   c     o     c_0      -16.6748      21.5366
+ 1.0  1   c     o     h*        28.5800      18.9277
+ 1.0  1   c_0   o     h*        29.8208      22.5219
+ 1.0  1   cp    o     h*        53.8614      23.9224
+ 1.2  1   h*    o*    h*        22.3500
+ 2.1  6   c     o_2   c_1       41.9116      46.4608
+ 2.1  7   c     o_2   c_2       32.4816      53.5920
+ 2.1  6   c_1   o_2   cp        64.3958      39.1599
+ 2.1  6   c_1   o_2   ho2       37.9163      21.4364
+ 2.1  7   c_2   o_2   cp        54.3958      39.1599
+ 2.1  7   c_2   o_2   ho2       41.3971      19.6376
+ 3.0 10   az    oah   hoa       32.5081      25.4496
+ 3.0 10   az    oas   sz        32.5736      13.0576
+ 3.0 10   az    ob    hb         8.0309      33.6313
+ 3.0 10   az    ob    sz        -3.0633      51.7087
+ 3.0 10   hb    ob    sz        32.3573       0.0209
+ 1.0  1   cp    op    cp       222.4125
+ 3.0 10   hos   osh   sz        25.8526      52.9983
+ 1.0  4   h*    osi   sio       18.0902      31.0726
+ 1.0  4   sio   osi   sio       28.6686
+ 3.0 10   sz    oss   sz        13.4905
+ 2.0  5   c     oz    cz        32.4816      53.5920
+ 2.0  5   cp    oz    cz        39.1599      64.3958
+ 2.0  5   cz    oz    ho2       41.3971      19.6376
+ 1.0  1   c     s     c        -13.0015
+ 1.0  1   c     s     h         10.7325       5.1221
+ 1.0  1   c     s     s         -5.3481      13.1766
+ 1.0  1   h     s     h          7.8128
+ 1.0  1   h     s     s         -4.4794      15.8741
+ 2.2  9   c     si    c         18.5805
+ 2.2  9   c     si    h         13.3961       7.4104
+ 2.2  9   c     si    si        16.9455      11.4377
+ 2.2  9   cp    si    h         22.5947       8.7811
+ 2.2  9   h     si    h          9.3467
+ 2.2  9   h     si    si         5.6630       2.0706
+ 2.2  9   si    si    si         8.9899
+ 1.0  4   c     sio   c          4.0414
+ 1.0  4   c     sio   h          3.3072       7.8353
+ 1.0  4   c     sio   osi        6.4278      20.5669
+ 1.0  4   h     sio   h         10.8897
+ 1.0  4   h     sio   osi        6.4278      20.5669
+ 1.0  4   osi   sio   osi       23.4380
+ 1.0  4   cp    sp    cp       187.8084
+ 3.0 10   oas   sz    osh       31.2369      70.2687
+ 3.0 10   oas   sz    oss      -17.4173      37.4645
+ 3.0 10   ob    sz    osh       51.9467      96.7731
+ 3.0 10   ob    sz    oss       15.9469      63.9598
+ 3.0 10   osh   sz    osh       69.9792
+ 3.0 10   osh   sz    oss      109.4210      62.4913
+ 3.0 10   oss   sz    oss       87.3528
+
+
+#angle-angle          cff91
+
+> E = K * (Theta - Theta0) * (Theta' - Theta0')
+
+!Ver Ref    I     J     K     L     K(theta,theta')
+!--- ---  ----- ----- ----- -----   ---------------
+ 3.0 10   oah   az    oah   oah         11.3873
+ 3.0 10   oah   az    oah   oas         18.4525
+ 3.0 10   oah   az    oah   ob           9.6474
+ 3.0 10   oas   az    oah   oas         28.5996
+ 3.0 10   oas   az    oah   ob          -2.8371
+ 3.0 10   oah   az    oas   oah         -1.0313
+ 3.0 10   oah   az    oas   oas         49.3484
+ 3.0 10   oah   az    oas   ob          -5.0040
+ 3.0 10   oas   az    oas   ob          -7.2623
+ 3.0 10   oah   az    ob    oah         72.3254
+ 3.0 10   oah   az    ob    oas         20.5322
+ 3.0 10   oas   az    ob    oas         -3.9236
+ 1.0  1   c     c     c     c           -0.1729
+ 1.0  1   c     c     c     c-          -7.2391
+ 1.0  1   c     c     c     c_0         -0.4167
+ 1.0  1   c     c     c     h           -1.3199
+ 1.0  1   c     c     c     n            0.1524
+ 1.0  1   c     c     c     n+          -6.4251
+ 1.0  1   c     c     c     na           2.1001
+ 1.0  1   c     c     c     o           -0.8330
+ 1.0  1   c     c     c     s           -0.2564
+ 1.0  1   c-    c     c     h           -1.0033
+ 1.3  1   c-    c     c     n           -0.8489
+ 1.0  1   c=    c     c     h           -1.4639
+ 1.0  1   c_0   c     c     h           -4.5020
+ 1.0  1   c_1   c     c     h           -1.8202
+ 1.0  1   c_1   c     c     n           -0.8489
+ 1.3  1   c_1   c     c     n+          -0.8489
+ 1.3  1   cp    c     c     h           -1.8202
+ 1.0  1   h     c     c     h           -0.4825
+ 1.0  1   h     c     c     n           -3.3697
+ 1.0  1   h     c     c     n+           6.0274
+ 1.1  1   h     c     c     n=           1.0909
+ 1.0  1   h     c     c     na           0.5381
+ 1.0  1   h     c     c     nr           1.0909
+ 1.0  1   h     c     c     o            2.5926
+ 1.0  1   h     c     c     s           -3.0031
+ 1.0  1   c     c     c-    c          -13.2630
+ 1.0  1   c     c     c-    h           -0.0414
+ 1.3  1   c     c     c-    n            5.6826
+ 1.0  1   h     c     c-    h           -1.8086
+ 1.3  1   h     c     c-    n            0.0575
+ 1.0  1   c     c     c=    h            0.9747
+ 1.0  1   c=    c     c=    h           -6.5349
+ 1.0  1   h     c     c=    h           -8.2464
+ 1.0  1   c     c     c_0   c           -2.2400
+ 1.0  1   c     c     c_0   h            0.8378
+ 1.0  1   h     c     c_0   h           -0.3879
+ 1.0  1   h     c     c_0   o            4.7955
+ 1.0  1   c     c     c_1   h            2.0403
+ 1.0  1   c     c     c_1   n            5.6826
+ 1.3  1   c     c     c_1   n+           5.6826
+ 1.0  1   h     c     c_1   h           -3.4976
+ 1.0  1   h     c     c_1   n            0.0575
+ 1.3  1   h     c     c_1   n+           0.0575
+ 1.3  1   c     c     cp    h            2.0403
+ 1.0  1   h     c     cp    h            3.0118
+ 1.0  1   c     c     h     c            0.1184
+ 1.0  1   c     c     h     c-           2.4594
+ 1.0  1   c     c     h     c=           4.1941
+ 1.0  1   c     c     h     c_0          1.0992
+ 1.0  1   c     c     h     c_1          1.0827
+ 1.3  1   c     c     h     cp           1.0827
+ 1.0  1   c     c     h     h            0.2738
+ 1.0  1   c     c     h     n           -0.8896
+ 1.0  1   c     c     h     n+           4.2440
+ 1.1  1   c     c     h     n=           2.7533
+ 1.0  1   c     c     h     na           2.4286
+ 1.0  1   c     c     h     nr           2.7533
+ 1.0  1   c     c     h     o            3.9177
+ 1.0  1   c     c     h     s            2.7985
+ 1.0  1   c-    c     h     h            2.7254
+ 1.3  1   c-    c     h     n           -1.6511
+ 1.0  1   c=    c     h     c=           0.4530
+ 1.0  1   c=    c     h     h           -0.1141
+ 1.0  1   c_0   c     h     h           -1.7653
+ 1.0  1   c_0   c     h     o           -0.4690
+ 1.0  1   c_1   c     h     h           -3.3867
+ 1.0  1   c_1   c     h     n           -1.6511
+ 1.3  1   c_1   c     h     n+          -1.6511
+ 1.0  1   cp    c     h     h            2.3794
+ 1.0  1   h     c     h     h           -0.3157
+ 1.0  1   h     c     h     n            4.2659
+ 1.0  1   h     c     h     n+           3.5475
+ 1.1  1   h     c     h     n=           1.7680
+ 1.0  1   h     c     h     na           2.4321
+ 1.0  1   h     c     h     nr           1.7680
+ 1.0  1   h     c     h     o            2.4259
+ 1.0  1   h     c     h     s            0.5086
+ 2.2  9   h     c     h     si           0.0000
+ 1.0  1   s     c     h     s            0.4976
+ 1.0  1   c     c     n     c           -0.5000
+ 1.3  1   c     c     n     c-           3.9738
+ 1.0  1   c     c     n     c_1          3.9738
+ 1.0  1   c     c     n     h           -0.6931
+ 1.3  1   c-    c     n     h            3.0270
+ 1.0  1   c_1   c     n     h            3.0270
+ 1.0  1   h     c     n     h            2.5621
+ 1.0  1   c     c     n+    c           -4.2781
+ 1.3  1   c     c     n+    c_1          3.9738
+ 1.0  1   c     c     n+    h            7.0292
+ 1.3  1   c_1   c     n+    h            3.0270
+ 1.0  1   h     c     n+    h            7.3365
+ 1.1  1   c     c     n=    h           -1.3055
+ 1.1  1   h     c     n=    h           -2.9474
+ 1.0  1   c     c     na    c            5.9412
+ 1.0  1   c     c     na    h           -2.5301
+ 1.0  1   h     c     na    h           -3.5496
+ 1.0  1   c     c     nr    h           -1.3055
+ 1.0  1   h     c     nr    h           -2.9474
+ 1.0  1   c     c     o     c           -3.5744
+ 1.0  1   c     c     o     h            0.1689
+ 1.0  1   c_0   c     o     h           -2.9540
+ 1.0  1   h     c     o     h            2.1283
+ 1.0  1   c     c     s     c           -0.8766
+ 1.0  1   c     c     s     h           -0.0668
+ 1.0  1   h     c     s     h           -0.0640
+ 1.0  1   h     c     s     s           -1.3396
+ 2.2  9   h     c     si    h            2.2050
+ 1.0  1   nr    c+    nr    nr           0.0000
+ 1.0  1   o-    c-    c     o-           0.0000
+ 1.0  1   o-    c-    h     o-           0.0000
+ 1.0  1   c     c-    o-    o-           0.0000
+ 1.0  1   h     c-    o-    o-           0.0000
+ 1.0  1   c     c=    c     c=           0.0000
+ 1.0  1   c=    c=    c     h            0.0000
+ 1.0  1   c     c=    c=    c            0.0000
+ 1.0  1   c     c=    c=    h            0.0000
+ 1.0  1   h     c=    c=    h            0.0000
+ 1.0  1   c     c=    h     c=           0.0000
+ 1.0  1   c=    c=    h     h            0.0000
+ 1.0  1   c     c_0   c     o_1          0.0000
+ 1.0  1   h     c_0   c     o_1          0.0000
+ 1.0  1   o     c_0   c     o_1          0.0000
+ 1.0  1   c     c_0   h     o_1          0.0000
+ 1.0  1   h     c_0   h     o_1          0.0000
+ 1.0  1   o     c_0   h     o_1          0.0000
+ 1.0  1   c     c_0   o     o_1          0.0000
+ 1.0  1   h     c_0   o     o_1          0.0000
+ 1.0  1   c     c_0   o_1   c            0.0000
+ 1.0  1   c     c_0   o_1   h            0.0000
+ 1.0  1   c     c_0   o_1   o            0.0000
+ 1.0  1   h     c_0   o_1   h            0.0000
+ 1.0  1   h     c_0   o_1   o            0.0000
+ 1.0  1   n     c_1   c     o_1          0.0000
+ 1.0  1   n     c_1   h     o_1          0.0000
+ 1.0  1   c     c_1   n     o_1          0.0000
+ 1.0  1   h     c_1   n     o_1          0.0000
+ 1.0  1   n     c_1   n     o_1          0.0000
+ 1.0  1   c     c_1   o_1   n            0.0000
+ 1.0  1   h     c_1   o_1   n            0.0000
+ 1.0  1   n     c_1   o_1   n            0.0000
+ 1.0  1   cp    cp    c     cp           0.0000
+ 1.3  1   cp    cp    c     np           0.0000
+ 2.1  6   cp    cp    c_1   cp           5.9863
+ 1.0  1   c     cp    cp    cp           0.0000
+ 1.3  1   c     cp    cp    np           0.0000
+ 1.0  1   cp    cp    cp    cp           0.0000
+ 1.0  1   cp    cp    cp    h            0.0000
+ 1.0  1   cp    cp    cp    nh           0.0000
+ 1.0  1   cp    cp    cp    nn           0.0000
+ 1.0  1   cp    cp    cp    o            0.0000
+ 2.2  9   cp    cp    cp    si           0.0000
+ 1.0  1   h     cp    cp    nh           0.0000
+ 1.0  1   h     cp    cp    np           0.0000
+ 1.0  1   h     cp    cp    op           0.0000
+ 1.0  1   h     cp    cp    sp           0.0000
+ 1.0  1   cp    cp    h     cp           0.0000
+ 1.0  1   cp    cp    h     nh           0.0000
+ 1.0  1   cp    cp    h     np           0.0000
+ 1.0  1   cp    cp    h     op           0.0000
+ 1.0  1   cp    cp    h     sp           0.0000
+ 1.0  1   nh    cp    h     nh           0.0000
+ 1.0  1   nh    cp    h     np           0.0000
+ 1.0  1   np    cp    h     np           0.0000
+ 1.0  1   np    cp    h     op           0.0000
+ 1.0  1   np    cp    h     sp           0.0000
+ 1.0  1   cp    cp    nh    cp           0.0000
+ 1.0  1   cp    cp    nh    h            0.0000
+ 1.0  1   h     cp    nh    nh           0.0000
+ 1.0  1   h     cp    nh    np           0.0000
+ 1.0  1   cp    cp    nn    cp           0.0000
+ 1.0  1   np    cp    nn    np           0.0000
+ 1.3  1   c     cp    np    cp           0.0000
+ 1.0  1   cp    cp    np    h            0.0000
+ 1.0  1   h     cp    np    nh           0.0000
+ 1.0  1   h     cp    np    np           0.0000
+ 1.0  1   h     cp    np    op           0.0000
+ 1.0  1   h     cp    np    sp           0.0000
+ 1.0  1   nn    cp    np    np           0.0000
+ 1.0  1   cp    cp    o     cp           0.0000
+ 1.0  1   cp    cp    op    h            0.0000
+ 1.0  1   h     cp    op    np           0.0000
+ 2.2  9   cp    cp    si    cp           0.0000
+ 1.0  1   cp    cp    sp    h            0.0000
+ 1.0  1   h     cp    sp    np           0.0000
+ 1.1  1   nr    cr    n=    nr           0.0000
+ 1.1  1   n=    cr    nr    nr           0.0000
+ 1.0  1   c     n     c     c_1         -5.1828
+ 1.0  1   c_1   n     c     h*          -3.4515
+ 1.0  1   c     n     c_1   c            3.7692
+ 1.0  1   c     n     c_1   h*          -1.4745
+ 1.0  1   c_1   n     c_1   h*           0.1551
+ 1.0  1   h*    n     c_1   h*          -5.8763
+ 1.0  1   c     n     h*    c_1         -4.1671
+ 1.0  1   c_1   n     h*    c_1         -1.1643
+ 1.0  1   c_1   n     h*    h*          -2.9106
+ 1.0  1   c     n+    c     c           -1.5155
+ 1.0  1   c     n+    c     h+          -1.9692
+ 1.0  1   h+    n+    c     h+          -3.6257
+ 1.0  1   c     n+    h+    c           -3.8350
+ 1.0  1   c     n+    h+    h+          -2.0310
+ 1.0  1   h+    n+    h+    h+          -1.9852
+ 1.0  1   c     na    c     c            0.4261
+ 1.0  1   c     na    c     h*         -10.1289
+ 1.0  1   h*    na    c     h*          -9.9147
+ 1.0  1   c     na    h*    c           -1.6152
+ 1.0  1   c     na    h*    h*          -6.1569
+ 1.0  1   cp    nh    cp    h*           0.0000
+ 1.0  1   h*    nh    cp    np           0.0000
+ 1.0  1   cp    nh    h*    cp           0.0000
+ 1.0  1   cp    nh    h*    np           0.0000
+ 1.0  1   cp    nh    np    h*           0.0000
+ 1.0  1   h*    nn    cp    h*         -10.3104
+ 1.0  1   cp    nn    h*    h*          -7.6640
+ 1.0  1   c+    nr    c     h*           0.0000
+ 1.0  1   c     nr    c+    h*           0.0000
+ 1.0  1   h*    nr    c+    h*           0.0000
+ 1.1  1   h*    nr    cr    h*           0.0000
+ 1.0  1   c     nr    h*    c+           0.0000
+ 1.0  1   c+    nr    h*    h*           0.0000
+ 1.1  1   cr    nr    h*    h*           0.0000
+ 3.0 10   hb    ob    az    sz          58.8895
+ 3.0 10   az    ob    hb    sz          44.4559
+ 3.0 10   az    ob    sz    hb          36.0652
+ 2.2  9   c     si    c     h            3.3827
+ 2.2  9   c     si    c     si           1.3465
+ 2.2  9   h     si    c     h            4.6809
+ 2.2  9   h     si    c     si           0.0000
+ 2.2  9   si    si    c     si          -5.6849
+ 2.2  9   h     si    cp    h            0.0000
+ 2.2  9   c     si    h     c            2.7963
+ 2.2  9   c     si    h     h            4.4559
+ 2.2  9   c     si    h     si           3.4758
+ 2.2  9   cp    si    h     h            0.0000
+ 2.2  9   h     si    h     h            2.0665
+ 2.2  9   h     si    h     si           0.0000
+ 2.2  9   si    si    h     si           3.4924
+ 2.2  9   c     si    si    c            2.0805
+ 2.2  9   c     si    si    h           -2.9623
+ 2.2  9   c     si    si    si           4.5272
+ 2.2  9   h     si    si    h            1.6082
+ 2.2  9   h     si    si    si           4.1996
+ 3.0 10   osh   sz    oas   osh         22.4453
+ 3.0 10   osh   sz    oas   oss         27.1319
+ 3.0 10   osh   sz    ob    osh         47.3546
+ 3.0 10   osh   sz    ob    oss        -10.2665
+ 3.0 10   oas   sz    osh   osh         -3.9259
+ 3.0 10   oas   sz    osh   oss        -23.2739
+ 3.0 10   ob    sz    osh   osh         11.8717
+ 3.0 10   ob    sz    osh   oss         10.9949
+ 3.0 10   osh   sz    osh   osh         33.2746
+ 3.0 10   osh   sz    osh   oss         58.9474
+ 3.0 10   oss   sz    osh   oss        107.4240
+ 3.0 10   oas   sz    oss   osh        108.6520
+ 3.0 10   ob    sz    oss   osh         18.0153
+ 3.0 10   osh   sz    oss   osh         72.4464
+ 3.0 10   osh   sz    oss   oss        116.6570
+ 3.0 10   oss   sz    oss   oss          9.0179
+
+
+#end_bond-torsion_3   cff91
+
+> E = (R - R0) * SUM { V(n) * cos[n*phi] }
+
+!                                                  LEFT                                RIGHT
+!                                      -----------------------------       -----------------------------
+!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)          F(1)       F(2)       F(3)
+!--- ---  ----- ----- ----- -----      -------    -------    -------       -------    -------    -------
+ 1.0  1   c     c     c     c          -0.0732     0.0000     0.0000
+ 1.0  1   c     c     c     c-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     c     c=         -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
+ 1.0  1   c     c     c     c=1        -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
+ 1.0  1   c     c     c     c=2        -0.6028     0.0000     0.7675        1.0356     0.0000     0.0506
+ 1.0  1   c     c     c     c_0        -1.9497    -1.4949     0.1225       -1.5243    -1.0182    -0.2416
+ 1.0  1   c     c     c     c_1         0.0062    -0.0002     0.0036        0.0055     0.0060    -0.0009
+ 1.0  1   c     c     c     h           0.2486     0.2422    -0.0925        0.0814     0.0591     0.2219
+ 1.0  1   c     c     c     n           0.0742     0.0105     0.0518       -0.0797    -0.0406     0.0255
+ 1.0  1   c     c     c     n+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   c     c     c     n=          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   c     c     c     n=1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   c     c     c     n=2         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     c     na          0.1032     0.5896    -0.4836        0.0579    -0.0043    -0.1906
+ 1.0  1   c     c     c     o          -0.3190     0.4411    -0.7174        1.1538     0.8409    -0.9138
+ 1.0  1   c     c     c     s          -0.1586    -0.7244    -0.2608       -0.7991    -0.9590     0.5855
+ 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c-    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c=    c     c     c=          1.0166     0.0000     0.0446
+ 1.0  1   c=    c     c     c=1         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
+ 1.0  1   c=    c     c     c=2         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
+ 1.0  1   c=    c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
+ 1.0  1   c=1   c     c     c=1         1.0166     0.0000     0.0446
+ 1.0  1   c=1   c     c     c=2         1.0166     0.0000     0.0446        1.0166     0.0000     0.0446
+ 1.0  1   c=1   c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
+ 1.0  1   c=2   c     c     c=2         1.0166     0.0000     0.0446
+ 1.0  1   c=2   c     c     h           0.9856     0.0000    -0.0864        0.1954     0.0000    -0.0871
+ 1.0  1   c_0   c     c     c_0         0.8618     0.7987     0.3127
+ 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_0   c     c     h           0.2217     0.4780    -0.0817        0.0870     0.5143    -0.2448
+ 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_0   c     c     o          -2.5523    -5.9240    -2.4224       -4.8427    -2.4399    -3.2517
+ 1.0  1   c_1   c     c     c_1         0.0054    -0.0005    -0.0045
+ 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_1   c     c     h          -0.0204     0.3628    -0.4426       -0.0097    -0.0315    -0.0755
+ 1.0  1   c_1   c     c     n          -0.1317    -0.1114    -0.1157       -0.1685    -0.1479    -0.1479
+ 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     c     h           0.2130     0.3120     0.0777
+ 1.0  1   h     c     c     n          -0.0601    -0.3763    -0.1876        0.3022     0.2513     0.4641
+ 1.0  1   h     c     c     n+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   h     c     c     n=          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   h     c     c     n=1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   h     c     c     n=2         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     c     na          0.1960     0.7056     0.1120        0.1022     0.2090     0.6433
+ 1.0  1   h     c     c     nr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     c     o           0.9681     0.9551     0.0436        0.5903     0.6669     0.8584
+ 1.0  1   h     c     c     s          -0.1526    -0.3710     0.1048        1.0661     0.3298     0.4250
+ 1.3  1   n     c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   n     c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   na    c     c     na          0.0286     0.0566    -0.0493
+ 1.0  1   o     c     c     o           1.0165     0.7553    -0.4609
+ 1.0  1   s     c     c     s          -0.3252     0.5008     0.5191
+ 1.0  1   c     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     c=    c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
+ 1.0  1   c     c     c=    c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
+ 1.0  1   c     c     c=    c=1         0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
+ 1.0  1   c     c     c=    c=2         0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
+ 1.0  1   c     c     c=    h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
+ 1.0  1   c=    c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   c=1   c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   c=2   c     c=    c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=    c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=    c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=    h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   h     c     c=    c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
+ 1.0  1   h     c     c=    c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
+ 1.0  1   h     c     c=    c=1         1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
+ 1.0  1   h     c     c=    c=2         1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
+ 1.0  1   h     c     c=    h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
+ 1.0  1   c     c     c=1   c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
+ 1.0  1   c     c     c=1   c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
+ 1.0  1   c     c     c=1   h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
+ 1.0  1   c=    c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   c=1   c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   c=2   c     c=1   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=1   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=1   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=1   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   h     c     c=1   c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
+ 1.0  1   h     c     c=1   c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
+ 1.0  1   h     c     c=1   h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
+ 1.0  1   c     c     c=2   c           0.5103     0.0000     0.4852        0.6079     0.0000     0.1720
+ 1.0  1   c     c     c=2   c=          0.1159     0.0000    -0.8513       -0.6486     0.0000    -0.8394
+ 1.0  1   c     c     c=2   h           0.1852     0.0000     0.5906        1.1730     0.0000    -0.0582
+ 1.0  1   c=    c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=    c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   c=1   c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=1   c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   c=2   c     c=2   c=          0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=2   c=1         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=2   c=2         0.0690     0.0000    -0.7138       -1.0108     0.0000    -0.0830
+ 1.0  1   c=2   c     c=2   h           0.9447     0.0000     0.5852        0.3580     0.0000     0.3431
+ 1.0  1   h     c     c=2   c           0.2140     0.0000     0.2238        0.7648     0.0000     0.0440
+ 1.0  1   h     c     c=2   c=          1.9787     0.0000    -0.1805        0.8566     0.0000     0.0811
+ 1.0  1   h     c     c=2   h           0.2212     0.0000     0.0915        0.5934     0.0000     0.0424
+ 1.0  1   c     c     c_0   c          -0.3054     0.5117     0.1196        0.0055    -0.2149     0.1461
+ 1.0  1   c     c     c_0   h           0.9339     1.2459     0.1801       -0.3141    -0.5118     0.3186
+ 1.0  1   c     c     c_0   o           0.8660     0.2340     0.2903        2.4127    -1.0894     0.1203
+ 1.0  1   c     c     c_0   o_1         1.5188     0.8667     0.2685        0.4883    -0.3582     0.3711
+ 1.0  1   h     c     c_0   c           1.2635     0.7301     0.4455        0.1069    -0.4290    -0.0369
+ 1.0  1   h     c     c_0   h           0.7414     0.6431     0.3941        0.2593    -0.0896     0.1890
+ 1.0  1   h     c     c_0   o           0.7800     1.3339     0.3268        0.4160    -0.1140     0.7099
+ 1.0  1   h     c     c_0   o_1         2.9036     0.5307     0.1439        0.0536    -0.2775     0.1463
+ 1.0  1   o     c     c_0   h           0.1839     0.3790    -0.4879        0.6210    -1.1876    -0.3059
+ 1.0  1   o     c     c_0   o_1         0.8761     0.3895    -0.5940        3.0121    -2.8208     1.7493
+ 1.0  1   c     c     c_1   n          -0.2631    -0.0076    -0.1145       -0.2751    -0.3058    -0.1767
+ 1.0  1   c     c     c_1   o_1         0.2654     0.0503     0.1046       -0.2810     0.0816    -0.1522
+ 1.0  1   h     c     c_1   n          -0.0268     0.7836     0.0035        0.3552    -0.2685     0.5834
+ 1.0  1   h     c     c_1   o_1         1.2143     0.2831     0.3916       -0.2298     0.0354     0.3853
+ 1.0  1   n     c     c_1   n          -0.1738     0.0719    -0.5968       -0.0127     0.0194    -0.9570
+ 1.0  1   n     c     c_1   o_1        -0.0762     0.2614     0.1618        1.0046    -0.3307     0.6519
+ 1.3  1   n+    c     c_1   n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   n+    c     c_1   o_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c     c     cp    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     cp    cp          1.3997     0.7756     0.0000       -0.5835     1.1220     0.3978
+ 1.3  1   h     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     n     c          -0.1252    -0.1130    -0.0771       -0.0819    -0.0073    -0.0932
+ 1.0  1   c     c     n     c_1        -0.2033     0.0035     0.0560       -0.1245    -0.9369     0.7781
+ 1.0  1   c     c     n     h*          0.1320     0.0015     0.1324       -0.0992    -0.0727    -0.4139
+ 1.3  1   c-    c     n     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c-    c     n     h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_1   c     n     c           0.0667    -0.0791    -0.0926        0.0182    -0.0906    -0.0804
+ 1.0  1   c_1   c     n     c_1        -0.1788     0.2144    -0.2799       -0.4449     0.4259    -0.4353
+ 1.0  1   c_1   c     n     h*          0.1092     0.3359     0.0922        0.9007     0.2966     0.0585
+ 1.0  1   h     c     n     c          -1.3479     0.7998     0.6752        0.1251     0.3245    -0.0745
+ 1.0  1   h     c     n     c_1        -0.3667     0.8197     0.1335        0.2292     1.1732    -0.0580
+ 1.0  1   h     c     n     h*         -0.8983     0.2826     0.0881       -0.4894     0.1644     0.3105
+ 1.0  1   c     c     n+    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c_0   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c_1   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     n+    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   c     c     n=    cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   h     c     n=    cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   c     c     n=1   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   h     c     n=1   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   c     c     n=2   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   h     c     n=2   cr          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     na    c           0.0997    -0.0046    -0.2657       -0.0128    -0.0495    -0.1079
+ 1.0  1   c     c     na    h*         -0.9466     0.9356    -0.5542        0.0570     0.0625     0.4112
+ 1.0  1   h     c     na    c          -0.5892     0.7140     0.3505        0.0628     0.0873    -0.0882
+ 1.0  1   h     c     na    h*         -1.1685     0.9266    -0.0993        0.0850     0.3061     0.2104
+ 1.0  1   c     c     nr    c+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     nr    c+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     o     c          -0.2456     1.0517    -0.7795        0.4741     1.2635     0.5576
+ 1.0  1   c     c     o     c_0        -1.2164    -0.1715    -0.0964        0.2560     0.8133    -0.0728
+ 1.0  1   c     c     o     h*         -0.5800     0.9004     0.0000        0.0000     0.5343     0.9025
+ 1.0  1   c_0   c     o     c_0        -0.2051    -0.3586     0.5647        0.0112     1.3736     0.6835
+ 1.0  1   h     c     o     c          -0.6054     1.3339     0.9648       -0.1620     0.1564    -1.1408
+ 1.0  1   h     c     o     c_0         0.9589     0.9190    -0.6015        0.2282     2.2998    -0.4473
+ 1.0  1   h     c     o     h*         -1.7554     1.3145     0.2263        0.2493     0.6803     0.0000
+ 1.0  1   c     c     s     c          -0.2542    -0.7984    -0.6525       -0.3047    -0.0109    -0.3763
+ 1.0  1   c     c     s     h           0.1026     0.0936    -0.0404       -0.3008     0.0606     0.4501
+ 1.0  1   c     c     s     s          -0.0989    -0.1548    -0.1585        0.1090    -0.4514    -0.2840
+ 1.0  1   h     c     s     c          -0.4100     0.0668     0.4187        0.2592    -0.0166     0.1306
+ 1.0  1   h     c     s     h           0.4376     0.2001    -1.0696        0.2902     0.0695     0.1726
+ 1.0  1   h     c     s     s           0.0538    -0.3336     0.3458        0.0339     0.7691    -0.2377
+ 1.0  1   s     c     s     c           0.1282    -0.1663     0.1418        0.1282    -0.1663     0.1418
+ 1.0  1   s     c     s     h          -0.0051    -0.0077     0.0332        0.0477    -0.0121     0.0282
+ 1.0  1   nr    c+    nr    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   nr    c+    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c=    c=    c          -0.5916     0.0000    -0.5440
+ 1.0  1   c     c=    c=    h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
+ 1.0  1   h     c=    c=    h           0.7129     0.5161     0.0000
+ 1.0  1   c     c=    c=1   c          -0.5916     0.0000    -0.5440       -0.5916     0.0000    -0.5440
+ 1.0  1   c     c=    c=1   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
+ 1.0  1   h     c=    c=1   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
+ 1.0  1   h     c=    c=1   h           0.7129     0.5161     0.0000        0.7129     0.5161     0.0000
+ 1.0  1   c     c=    c=2   c          -0.5916     0.0000    -0.5440       -0.5916     0.0000    -0.5440
+ 1.0  1   c     c=    c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
+ 1.0  1   h     c=    c=2   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
+ 1.0  1   h     c=    c=2   h           0.7129     0.5161     0.0000        0.7129     0.5161     0.0000
+ 1.0  1   c     c=1   c=1   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
+ 1.0  1   c     c=1   c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
+ 1.0  1   h     c=1   c=2   c           0.5406    -0.1611     0.0000       -0.2201     0.6770     0.0000
+ 1.0  1   c     c=2   c=2   h          -0.2201     0.6770     0.0000        0.5406    -0.1611     0.0000
+ 1.0  1   c     c_0   o     c           0.1928     1.3187     0.8599        0.0004    -1.0975     0.4831
+ 1.0  1   c     c_0   o     h*         -2.0773     0.1649     0.3832       -0.4052    -3.0652     1.3562
+ 1.0  1   h     c_0   o     c          -1.6774     1.7552     0.8319        1.5173    -1.5292     1.4230
+ 1.0  1   h     c_0   o     h*         -1.8839     1.7260    -0.3706       -0.4431    -0.0596     0.3788
+ 1.0  1   o_1   c_0   o     c          -4.2421    10.1102     1.6824        0.0882    -2.4309    -0.7426
+ 1.0  1   o_1   c_0   o     h*         -8.0054     3.3904     1.6447        1.7711    -2.7508    -2.6099
+ 1.0  1   c     c_1   n     c           0.0933    -0.4631     0.2883        0.2299    -0.1141    -0.1424
+ 1.0  1   c     c_1   n     h*         -0.6979     0.5619     0.4212        0.6413     0.1676     0.1440
+ 1.0  1   h     c_1   n     c          -0.5926    -0.0045     0.1486       -0.5331     0.5728    -0.0646
+ 1.0  1   h     c_1   n     c_1         0.1143     0.1475     0.1538       -0.2108    -0.4200    -0.2274
+ 1.0  1   h     c_1   n     h*         -0.2569     0.4785     0.3565        0.0984     0.5577     0.1172
+ 1.0  1   n     c_1   n     h*          0.0769    -0.5294    -0.0042       -0.4880    -0.7127     0.1319
+ 1.0  1   o_1   c_1   n     c           0.1226    -2.1326     0.5581        0.1598     0.7253    -0.1007
+ 1.0  1   o_1   c_1   n     c_1        -0.7019     0.8305    -0.6874        0.1726    -0.4823     0.2666
+ 1.0  1   o_1   c_1   n     h*         -0.7604    -2.6431     1.2467        0.1214     0.1936     0.0816
+ 1.0  1   c     cp    cp    cp          0.0000     0.2421     0.0000        0.0000    -0.6918     0.0000
+ 1.0  1   c     cp    cp    h           0.0000    -1.7970     0.0000        0.0000    -0.4879     0.0000
+ 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   cp    cp    cp    cp         -0.1185     6.3204     0.0000
+ 1.0  1   cp    cp    cp    h           0.0000    -6.8958     0.0000        0.0000    -0.4669     0.0000
+ 1.0  1   cp    cp    cp    nh        -10.5196    -4.0642     0.0000       24.2413    -1.8113     0.0000
+ 1.0  1   cp    cp    cp    nn          0.0000    -6.5404     0.0000        0.0000    -7.3477     0.0000
+ 1.0  1   cp    cp    cp    np          0.0000     6.2672     0.0000        0.0000    -6.2992     0.0000
+ 1.0  1   cp    cp    cp    o           0.0000     0.2655     0.0000        0.0000     4.8905     0.0000
+ 1.0  1   cp    cp    cp    op          0.0000   -30.5414     0.0000        0.0000   -19.3285     0.0000
+ 1.0  1   cp    cp    cp    sp          0.0000   -30.7924     0.0000        0.0000   -24.8529     0.0000
+ 1.0  1   h     cp    cp    h           0.0000    -0.6890     0.0000
+ 1.0  1   h     cp    cp    nh          0.0000    -1.8838     0.0000        0.0000    -4.1027     0.0000
+ 1.0  1   h     cp    cp    nn          0.0000    -2.6482     0.0000        0.0000    -1.6402     0.0000
+ 1.0  1   h     cp    cp    np          0.0000    -1.2311     0.0000        0.0000    -1.9352     0.0000
+ 1.0  1   h     cp    cp    o           0.0000    -1.5867     0.0000        0.0000     4.2641     0.0000
+ 1.0  1   h     cp    cp    op          0.0000    -2.2536     0.0000        0.0000    -5.7259     0.0000
+ 1.0  1   h     cp    cp    sp          0.0000    -2.0724     0.0000        0.0000    -0.6978     0.0000
+ 1.0  1   nh    cp    cp    nh          0.0000     1.0731     0.0000
+ 1.0  1   nh    cp    cp    np          0.0000    15.4529     0.0000        0.0000   -11.7968     0.0000
+ 1.0  1   np    cp    cp    np          0.0000     3.3210     0.0000
+ 1.0  1   np    cp    cp    op          0.0000   -29.5950     0.0000        0.0000   -16.2318     0.0000
+ 1.0  1   np    cp    cp    sp          0.0000   -27.7459     0.0000        0.0000   -17.3693     0.0000
+ 1.0  1   cp    cp    nh    cp          7.8553    -6.9841     0.0000        3.8492    -3.6376     0.0000
+ 1.0  1   cp    cp    nh    h*          0.0000     0.5529     0.0000        0.0000     1.4827     0.0000
+ 1.1  1   cp    cp    nh    hi          0.0000     0.5529     0.0000        0.0000     1.4827     0.0000
+ 1.0  1   cp    cp    nh    np          0.0000   -13.9860     0.0000        0.0000    -2.4583     0.0000
+ 1.0  1   h     cp    nh    cp          0.0000    -2.5423     0.0000        0.0000    -7.1818     0.0000
+ 1.0  1   h     cp    nh    h*          0.0000    -1.3013     0.0000        0.0000     0.5984     0.0000
+ 1.1  1   h     cp    nh    hi          0.0000    -1.3013     0.0000        0.0000     0.5984     0.0000
+ 1.0  1   h     cp    nh    np          0.0000    -5.0676     0.0000        0.0000    -5.0077     0.0000
+ 1.0  1   nh    cp    nh    cp          0.0000    -6.0684     0.0000        0.0000    -6.0684     0.0000
+ 1.0  1   nh    cp    nh    h*          0.0000    -4.6086     0.0000        0.0000    -0.2994     0.0000
+ 1.1  1   nh    cp    nh    hi          0.0000    -4.6086     0.0000        0.0000    -0.2994     0.0000
+ 1.0  1   np    cp    nh    cp          0.0000    -7.2477     0.0000        0.0000     8.5617     0.0000
+ 1.0  1   np    cp    nh    h*          0.0000     5.5530     0.0000        0.0000    -1.0387     0.0000
+ 1.1  1   np    cp    nh    hi          0.0000     5.5530     0.0000        0.0000    -1.0387     0.0000
+ 1.0  1   cp    cp    nn    h*          0.0000    -3.7281     0.0000        0.0000     0.2849     0.0000
+ 1.0  1   np    cp    nn    h*          0.0000    -2.7288     0.0000        0.0000    -0.7643     0.0000
+ 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   cp    cp    np    cp          0.0000     1.9805     0.0000        0.0000    -6.3497     0.0000
+ 1.0  1   cp    cp    np    nh          0.0000   -11.5905     0.0000        0.0000     0.0442     0.0000
+ 1.0  1   cp    cp    np    np          0.0000    -6.3092     0.0000        0.0000    -7.0651     0.0000
+ 1.0  1   h     cp    np    cp          0.0000    -1.0221     0.0000        0.0000    -4.8509     0.0000
+ 1.0  1   h     cp    np    nh          0.0000    -2.4778     0.0000        0.0000    -2.6683     0.0000
+ 1.0  1   h     cp    np    np          0.0000    -0.8462     0.0000        0.0000    -6.5512     0.0000
+ 1.0  1   nh    cp    np    cp          0.0000    -8.2237     0.0000        0.0000   -13.8845     0.0000
+ 1.0  1   nn    cp    np    cp          0.0000    -0.1327     0.0000        0.0000    -5.7542     0.0000
+ 1.0  1   np    cp    np    cp          0.0000    -3.6669     0.0000        0.0000    -3.6669     0.0000
+ 1.0  1   op    cp    np    cp          0.0000     0.5426     0.0000        0.0000   -32.3259     0.0000
+ 1.0  1   op    cp    np    np          0.0000    -9.7987     0.0000        0.0000   -29.4681     0.0000
+ 1.0  1   sp    cp    np    cp          0.0000    -4.0502     0.0000        0.0000   -43.8459     0.0000
+ 1.0  1   sp    cp    np    np          0.0000    -2.8184     0.0000        0.0000   -37.3597     0.0000
+ 1.0  1   cp    cp    o     h*          0.9000    -1.3456     1.1900        3.4132     0.5873    -0.1323
+ 1.0  1   cp    cp    op    cp          0.0000   -10.4096     0.0000        0.0000   -22.4567     0.0000
+ 1.0  1   h     cp    op    cp          0.0000    -4.3953     0.0000        0.0000    -6.7824     0.0000
+ 1.0  1   np    cp    op    cp          0.0000    -6.6177     0.0000        0.0000   -19.1321     0.0000
+ 1.0  1   cp    cp    sp    cp          0.0000    -9.1100     0.0000        0.0000   -18.7776     0.0000
+ 1.0  1   h     cp    sp    cp          0.0000    -3.7649     0.0000        0.0000    -2.0958     0.0000
+ 1.0  1   np    cp    sp    cp          0.0000    31.4198     0.0000        0.0000   -20.9832     0.0000
+ 1.1  1   nr    cr    n=    c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   nr    cr    n=1   c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   nr    cr    n=2   c           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   n=    cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   n=1   cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.1  1   n=2   cr    nr    h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   cp    nh    np    cp          0.0000    -6.2085     0.0000        0.0000    -3.9886     0.0000
+ 1.0  1   h*    nh    np    cp          0.0000     5.5956     0.0000        0.0000    -5.2773     0.0000
+ 1.1  1   hi    nh    np    cp          0.0000     5.5956     0.0000        0.0000    -5.2773     0.0000
+ 1.0  1   cp    np    np    cp          0.0000    -7.7834     0.0000
+ 1.0  1   c     s     s     c          -0.0160     0.0642    -0.0775
+ 1.0  1   c     s     s     h           0.2475     0.6411     0.2772        0.0526     0.2152     0.0004
+ 1.0  1   h     s     s     h          -0.0171     0.5036     0.0749
+
+
+#middle_bond-torsion_3 cff91
+
+> E = (R - R0) * 
+>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
+
+!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)
+!--- ---  ----- ----- ----- -----      -------    -------    -------
+ 1.0  1   c     c     c     c         -17.7870    -7.1877     0.0000
+ 1.0  1   c     c     c     c-        -15.9260    -5.9318    -2.5361
+ 1.0  1   c     c     c     c=         -2.2408     0.0000    -5.4870
+ 1.0  1   c     c     c     c=1        -2.2408     0.0000    -5.4870
+ 1.0  1   c     c     c     c=2        -2.2408     0.0000    -5.4870
+ 1.0  1   c     c     c     c_0       -11.4432    -4.0489    -1.6027
+ 2.1  8   c     c     c     c_1        -1.5945     0.2267    -0.6911
+ 1.0  1   c     c     c     h         -14.8790    -3.6581    -0.3138
+ 1.0  1   c     c     c     n          -4.2324    -3.3023    -1.3244
+ 1.0  1   c     c     c     n+         -8.4467    -6.1110    -2.7141
+ 1.1  1   c     c     c     n=          0.0000     0.0000     0.0000
+ 1.1  1   c     c     c     n=1         0.0000     0.0000     0.0000
+ 1.1  1   c     c     c     n=2         0.0000     0.0000     0.0000
+ 1.0  1   c     c     c     na        -15.4174    -7.3055    -1.0749
+ 1.0  1   c     c     c     o         -21.8842    -7.6764    -0.6868
+ 1.0  1   c     c     c     s          -4.2593    -5.6468    -3.3835
+ 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000
+ 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000
+ 1.0  1   c-    c     c     h         -13.6420    -0.8843     0.2118
+ 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000
+ 1.0  1   c=    c     c     c=         -0.3546     0.0000     0.0483
+ 1.0  1   c=    c     c     c=1        -0.3546     0.0000     0.0483
+ 1.0  1   c=    c     c     c=2        -0.3546     0.0000     0.0483
+ 1.0  1   c=    c     c     h          -5.0113     0.0000     0.5895
+ 1.0  1   c=1   c     c     c=1        -0.3546     0.0000     0.0483
+ 1.0  1   c=1   c     c     c=2        -0.3546     0.0000     0.0483
+ 1.0  1   c=1   c     c     h          -5.0113     0.0000     0.5895
+ 1.0  1   c=2   c     c     c=2        -0.3546     0.0000     0.0483
+ 1.0  1   c=2   c     c     h          -5.0113     0.0000     0.5895
+ 1.0  1   c_0   c     c     c_0        -1.9504    -1.9061     1.9001
+ 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000
+ 1.0  1   c_0   c     c     h         -10.0179    -2.8145     0.1665
+ 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000
+ 1.0  1   c_0   c     c     o         -13.0271    -8.7622    -5.6084
+ 1.0  1   c_1   c     c     c_1         1.4759     0.5852    -0.1863
+ 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000
+ 2.1  8   c_1   c     c     h          -3.5039     1.2458    -0.7610
+ 1.0  1   c_1   c     c     n          -1.2216    -4.0706    -3.3973
+ 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000
+ 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000
+ 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000
+ 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000
+ 1.0  1   h     c     c     h         -14.2610    -0.5322    -0.4864
+ 1.0  1   h     c     c     n          -4.1028    -0.5941    -0.0470
+ 1.0  1   h     c     c     n+         -9.8826    -3.7138    -0.1022
+ 1.1  1   h     c     c     n=         -3.5152    -2.2975    -1.2765
+ 1.1  1   h     c     c     n=1        -3.5152    -2.2975    -1.2765
+ 1.1  1   h     c     c     n=2        -3.5152    -2.2975    -1.2765
+ 1.0  1   h     c     c     na        -10.4959    -0.7647    -0.0545
+ 1.0  1   h     c     c     nr         -3.5152    -2.2975    -1.2765
+ 1.0  1   h     c     c     o         -16.7975    -1.2296    -0.2750
+ 1.0  1   h     c     c     s          -5.7537    -2.0104     0.2813
+ 1.3  1   n     c     c     o           0.0000     0.0000     0.0000
+ 1.3  1   n     c     c     s           0.0000     0.0000     0.0000
+ 1.0  1   na    c     c     na         -3.3497     1.0143    -3.0062
+ 1.0  1   o     c     c     o         -17.2585    -3.6157    -0.8364
+ 1.0  1   s     c     c     s           1.7001    -3.3479    -0.8067
+ 1.0  1   c     c     c-    o-          0.6798     0.9388    -1.8478
+ 1.0  1   h     c     c-    o-         -5.7009     0.7758    -0.4090
+ 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000
+ 1.0  1   c     c     c=    c           0.5332     0.0000    -3.2287
+ 1.0  1   c     c     c=    c=         -2.1444     0.0000    -0.1038
+ 1.0  1   c     c     c=    c=1        -2.1444     0.0000    -0.1038
+ 1.0  1   c     c     c=    c=2        -2.1444     0.0000    -0.1038
+ 1.0  1   c     c     c=    h           1.2814     0.0000    -1.1022
+ 1.0  1   c=    c     c=    c=         -1.6681     0.0000    -0.9939
+ 1.0  1   c=    c     c=    c=1        -1.6681     0.0000    -0.9939
+ 1.0  1   c=    c     c=    c=2        -1.6681     0.0000    -0.9939
+ 1.0  1   c=    c     c=    h           2.9454     0.0000    -0.2084
+ 1.0  1   c=1   c     c=    c=         -1.6681     0.0000    -0.9939
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+ 1.0  1   c=1   c     c=    c=2        -1.6681     0.0000    -0.9939
+ 1.0  1   c=1   c     c=    h           2.9454     0.0000    -0.2084
+ 1.0  1   c=2   c     c=    c=         -1.6681     0.0000    -0.9939
+ 1.0  1   c=2   c     c=    c=1        -1.6681     0.0000    -0.9939
+ 1.0  1   c=2   c     c=    c=2        -1.6681     0.0000    -0.9939
+ 1.0  1   c=2   c     c=    h           2.9454     0.0000    -0.2084
+ 1.0  1   h     c     c=    c           1.8427     0.0000    -0.2743
+ 1.0  1   h     c     c=    c=         -1.5727     0.0000     0.6565
+ 1.0  1   h     c     c=    c=1        -1.5727     0.0000     0.6565
+ 1.0  1   h     c     c=    c=2        -1.5727     0.0000     0.6565
+ 1.0  1   h     c     c=    h           1.8730     0.0000    -0.3702
+ 1.0  1   c     c     c=1   c           0.5332     0.0000    -3.2287
+ 1.0  1   c     c     c=1   c=         -2.1444     0.0000    -0.1038
+ 1.0  1   c     c     c=1   c=1        -2.1444     0.0000    -0.1038
+ 1.0  1   c     c     c=1   c=2        -2.1444     0.0000    -0.1038
+ 1.0  1   c     c     c=1   h           1.2814     0.0000    -1.1022
+ 1.0  1   c=    c     c=1   c=         -1.6681     0.0000    -0.9939
+ 1.0  1   c=    c     c=1   c=1        -1.6681     0.0000    -0.9939
+ 1.0  1   c=    c     c=1   c=2        -1.6681     0.0000    -0.9939
+ 1.0  1   c=    c     c=1   h           2.9454     0.0000    -0.2084
+ 1.0  1   c=1   c     c=1   c=         -1.6681     0.0000    -0.9939
+ 1.0  1   c=1   c     c=1   c=1        -1.6681     0.0000    -0.9939
+ 1.0  1   c=1   c     c=1   c=2        -1.6681     0.0000    -0.9939
+ 1.0  1   c=1   c     c=1   h           2.9454     0.0000    -0.2084
+ 1.0  1   c=2   c     c=1   c=         -1.6681     0.0000    -0.9939
+ 1.0  1   c=2   c     c=1   c=1        -1.6681     0.0000    -0.9939
+ 1.0  1   c=2   c     c=1   c=2        -1.6681     0.0000    -0.9939
+ 1.0  1   c=2   c     c=1   h           2.9454     0.0000    -0.2084
+ 1.0  1   h     c     c=1   c           1.8427     0.0000    -0.2743
+ 1.0  1   h     c     c=1   c=         -1.5727     0.0000     0.6565
+ 1.0  1   h     c     c=1   c=1        -1.5727     0.0000     0.6565
+ 1.0  1   h     c     c=1   c=2        -1.5727     0.0000     0.6565
+ 1.0  1   h     c     c=1   h           1.8730     0.0000    -0.3702
+ 1.0  1   c     c     c=2   c           0.5332     0.0000    -3.2287
+ 1.0  1   c     c     c=2   c=         -2.1444     0.0000    -0.1038
+ 1.0  1   c     c     c=2   c=1        -2.1444     0.0000    -0.1038
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+ 1.0  1   c     c     c=2   h           1.2814     0.0000    -1.1022
+ 1.0  1   c=    c     c=2   c=         -1.6681     0.0000    -0.9939
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+ 2.1  6   o_1   c_1   o_2   ho2         4.2600     0.0000     0.0000
+ 2.1  7   n_2   c_2   n_2   c           0.0000     6.3286     0.0000
+ 2.1  7   n_2   c_2   n_2   cp          0.0000     6.3286     0.0000
+ 2.1  7   n_2   c_2   n_2   ho2         0.0000     6.3286     0.0000
+ 2.1  7   o_1   c_2   n_2   c           0.0000     4.4700     0.0000
+ 2.1  7   o_1   c_2   n_2   cp          0.0000     4.4700     0.0000
+ 2.1  7   o_1   c_2   n_2   hn2         0.0000     4.4700     0.0000
+ 2.1  7   o_2   c_2   n_2   c           0.0000     6.3163     0.0000
+ 2.1  7   o_2   c_2   n_2   cp          0.0000     6.3163     0.0000
+ 2.1  7   o_2   c_2   n_2   hn2         0.0000     6.3163     0.0000
+ 2.1  7   n_2   c_2   o_2   c           0.0000     6.3562     0.0000
+ 2.1  7   n_2   c_2   o_2   cp          0.0000     6.3562     0.0000
+ 2.1  7   n_2   c_2   o_2   ho2         0.0000     6.3562     0.0000
+ 2.1  7   o_1   c_2   o_2   c           0.0000     4.7148     0.0000
+ 2.1  7   o_1   c_2   o_2   cp          0.0000     4.7148     0.0000
+ 2.1  7   o_1   c_2   o_2   ho2         0.0000     4.7148     0.0000
+ 2.1  7   o_2   c_2   o_2   c           0.0000     6.4376     0.0000
+ 2.1  7   o_2   c_2   o_2   cp          0.0000     6.4376     0.0000
+ 2.1  7   o_2   c_2   o_2   ho2         0.0000     6.4376     0.0000
+ 1.0  1   c     cp    cp    cp          0.0000     9.1792     0.0000
+ 1.0  1   c     cp    cp    h           0.0000     3.9421     0.0000
+ 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000
+ 2.1  6   c_1   cp    cp    cp          0.0000     3.8762     0.0000
+ 1.0  1   cp    cp    cp    cp         27.5989    -2.3120     0.0000
+ 1.0  1   cp    cp    cp    h           0.0000    -1.1521     0.0000
+ 2.1  7   cp    cp    cp    n_2         0.0000     5.2012     0.0000
+ 1.0  1   cp    cp    cp    nh         26.8015     0.9613     0.0000
+ 1.0  1   cp    cp    cp    nn          0.0000    -0.5693     0.0000
+ 1.0  1   cp    cp    cp    np          0.0000    11.1878     0.0000
+ 1.0  1   cp    cp    cp    o           0.0000     4.8255     0.0000
+ 1.0  6   cp    cp    cp    o_2         0.0000     3.8762     0.0000
+ 1.0  1   cp    cp    cp    op          0.0000    26.4272     0.0000
+ 2.2  9   cp    cp    cp    si          0.0000    11.1576     0.0000
+ 1.0  1   cp    cp    cp    sp          0.0000    13.4627     0.0000
+ 1.0  1   h     cp    cp    h           0.0000     4.8228     0.0000
+ 2.1  7   h     cp    cp    n_2         0.0000     5.2012     0.0000
+ 1.0  1   h     cp    cp    nh          0.0000     6.3385     0.0000
+ 1.0  1   h     cp    cp    nn          0.0000     2.2883     0.0000
+ 1.0  1   h     cp    cp    np          0.0000     8.6527     0.0000
+ 1.0  1   h     cp    cp    o           0.0000     5.5432     0.0000
+ 1.0  6   h     cp    cp    o_2         0.0000     3.8762     0.0000
+ 1.0  1   h     cp    cp    op          0.0000     5.2006     0.0000
+ 2.0  5   h     cp    cp    oz          0.0000     3.8762     0.0000
+ 2.2  9   h     cp    cp    si          0.0000     6.2168     0.0000
+ 1.0  1   h     cp    cp    sp          0.0000     8.4859     0.0000
+ 1.0  1   nh    cp    cp    nh          0.0000    36.5009     0.0000
+ 1.0  1   nh    cp    cp    np          0.0000    12.7701     0.0000
+ 1.0  1   np    cp    cp    np          0.0000     1.2134     0.0000
+ 1.0  1   np    cp    cp    op          0.0000    -0.4207     0.0000
+ 1.0  1   np    cp    cp    sp          0.0000   -10.5789     0.0000
+ 2.1  7   cp    cp    n_2   c_2         0.0000     4.9027     0.0000
+ 2.1  7   cp    cp    n_2   hn2         0.0000     2.4730     0.0000
+ 1.0  1   cp    cp    nh    cp        -16.9541     6.1871     0.0000
+ 1.0  1   cp    cp    nh    h*          0.0000     4.9809     0.0000
+ 1.1  1   cp    cp    nh    hi          0.0000     4.9809     0.0000
+ 1.0  1   cp    cp    nh    np          0.0000     4.1700     0.0000
+ 1.0  1   h     cp    nh    cp          0.0000     1.1896     0.0000
+ 1.0  1   h     cp    nh    h*          0.0000     4.1961     0.0000
+ 1.1  1   h     cp    nh    hi          0.0000     4.1961     0.0000
+ 1.0  1   h     cp    nh    np          0.0000    -1.5328     0.0000
+ 1.0  1   nh    cp    nh    cp          0.0000    29.4327     0.0000
+ 1.0  1   nh    cp    nh    h*          0.0000     2.6467     0.0000
+ 1.1  1   nh    cp    nh    hi          0.0000     2.6467     0.0000
+ 1.0  1   np    cp    nh    cp          0.0000    21.5895     0.0000
+ 1.0  1   np    cp    nh    h*          0.0000     0.1319     0.0000
+ 1.1  1   np    cp    nh    hi          0.0000     0.1319     0.0000
+ 1.0  1   cp    cp    nn    h*          0.0000     3.2085     0.0000
+ 1.0  1   np    cp    nn    h*          0.0000     3.3310     0.0000
+ 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000
+ 1.0  1   cp    cp    np    cp          0.0000     6.8193     0.0000
+ 1.0  1   cp    cp    np    nh          0.0000    40.5311     0.0000
+ 1.0  1   cp    cp    np    np          0.0000     6.2778     0.0000
+ 1.0  1   h     cp    np    cp          0.0000     5.5902     0.0000
+ 1.0  1   h     cp    np    nh          0.0000    16.9791     0.0000
+ 1.0  1   h     cp    np    np          0.0000     6.1422     0.0000
+ 1.0  1   nh    cp    np    cp          0.0000    27.4546     0.0000
+ 1.0  1   nn    cp    np    cp          0.0000     1.2696     0.0000
+ 1.0  1   np    cp    np    cp          0.0000     3.5336     0.0000
+ 1.0  1   op    cp    np    cp          0.0000    32.9586     0.0000
+ 1.0  1   op    cp    np    np          0.0000    16.6039     0.0000
+ 1.0  1   sp    cp    np    cp          0.0000    -0.0974     0.0000
+ 1.0  1   sp    cp    np    np          0.0000   -13.8045     0.0000
+ 1.0  1   cp    cp    o     h*          1.1580     3.2697     3.5132
+ 2.1  6   cp    cp    o_2   c_1         0.0000     2.2650     0.0000
+ 2.1  7   cp    cp    o_2   c_2         0.0000     2.2650     0.0000
+ 1.0  1   cp    cp    op    cp          0.0000    42.2966     0.0000
+ 1.0  1   h     cp    op    cp          0.0000     3.1100     0.0000
+ 1.0  1   np    cp    op    cp          0.0000    32.4564     0.0000
+ 2.0  5   cp    cp    oz    cz          0.0000     2.2650     0.0000
+ 2.2  9   cp    cp    si    h           0.0000     0.0000    -0.3146
+ 1.0  1   cp    cp    sp    cp          0.0000    46.3218     0.0000
+ 1.0  1   h     cp    sp    cp          0.0000     1.5349     0.0000
+ 1.0  1   np    cp    sp    cp          0.0000    54.8848     0.0000
+ 1.1  1   nr    cr    n=    c          -0.1366     8.6368    -3.9926
+ 1.1  1   nr    cr    n=1   c          -0.1366     8.6368    -3.9926
+ 1.1  1   nr    cr    n=2   c          -0.1366     8.6368    -3.9926
+ 1.1  1   n=    cr    nr    h*          1.5296     4.9027     1.1466
+ 1.1  1   n=1   cr    nr    h*          1.5296     4.9027     1.1466
+ 1.1  1   n=2   cr    nr    h*          1.5296     4.9027     1.1466
+ 2.0  5   oo    cz    oz    c           0.0000     4.6748     0.0000
+ 2.0  5   oo    cz    oz    cp          0.0000     4.9491     0.0000
+ 2.0  5   oo    cz    oz    ho2         0.0000     4.6500     0.0000
+ 2.0  5   oz    cz    oz    c           0.0000     6.4736     0.0000
+ 2.0  5   oz    cz    oz    cp          0.0000     6.3562     0.0000
+ 2.0  5   oz    cz    oz    ho2         0.0000     6.4376     0.0000
+ 1.0  1   cp    nh    np    cp          0.0000     3.9201     0.0000
+ 1.0  1   h*    nh    np    cp          0.0000    10.0181     0.0000
+ 1.1  1   hi    nh    np    cp          0.0000    10.0181     0.0000
+ 1.0  1   cp    np    np    cp          0.0000    13.3902     0.0000
+ 1.0  1   c     s     s     c          -0.2540    -4.3405    -0.5273
+ 1.0  1   c     s     s     h          -0.3517    -5.2531    -0.0775
+ 1.0  1   h     s     s     h          -0.7575    -5.2517    -0.6380
+ 2.2  9   c     si    si    h           0.0000     0.0000    -0.6941
+ 2.2  9   h     si    si    h           0.0000     0.0000    -0.6302
+ 2.2  9   h     si    si    si          0.0000     0.0000     0.0000
+
+
+#angle-torsion_3      cff91
+
+> E = (Theta - Theta0) * 
+>      { F(1) * cos(phi)  +  F(2) * cos(2 * phi)  +  F(3) * cos(3 * phi) }
+
+!                                                  LEFT                               RIGHT
+!                                      -----------------------------       -----------------------------
+!Ver Ref    I     J     K     L          F(1)       F(2)       F(3)          F(1)       F(2)       F(3)
+!--- ---  ----- ----- ----- -----      -------    -------    -------       -------    -------    -------
+ 1.0  1   c     c     c     c           0.3886    -0.3139     0.1389
+ 1.0  1   c     c     c     c-         16.6010     0.1267     3.1777       -0.7732     2.4204    -1.5184
+ 1.0  1   c     c     c     c=          2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
+ 1.0  1   c     c     c     c=1         2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
+ 1.0  1   c     c     c     c=2         2.4027     0.0000     0.0000        1.1559     0.0000    -1.2900
+ 1.0  1   c     c     c     c_0        -0.7456    -0.9583     0.8454       -2.5845    -1.2743     1.7141
+ 1.0  1   c     c     c     c_1        -0.2607     0.3203    -0.2283        0.0515    -0.0674    -0.0474
+ 1.0  1   c     c     c     h          -0.2454     0.0000    -0.1136        0.3113     0.4516    -0.1988
+ 1.0  1   c     c     c     n          -0.5501    -1.6982     0.2485        0.2039     0.1602    -0.7946
+ 1.0  1   c     c     c     n+         -0.9595     0.7467    -1.9504       -0.1098    -0.2380     0.1934
+ 1.1  1   c     c     c     n=         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
+ 1.1  1   c     c     c     n=1        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
+ 1.1  1   c     c     c     n=2        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
+ 1.0  1   c     c     c     na         -1.9225    -1.3450     0.2210        2.0125     0.9440    -2.7612
+ 1.0  1   c     c     c     o           0.5623    -0.3041    -0.4015        0.9672    -0.7566    -1.2331
+ 1.0  1   c     c     c     s          -2.0927    -0.1498    -1.7848        1.1179     0.3638     0.9423
+ 1.3  1   c-    c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c-    c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c-    c     c     h           1.6575    -0.4577     0.3610        3.9318     2.2235     0.3670
+ 1.3  1   c-    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c=    c     c     c=         -0.4053     0.0000     0.4300
+ 1.0  1   c=    c     c     c=1        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
+ 1.0  1   c=    c     c     c=2        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
+ 1.0  1   c=    c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
+ 1.0  1   c=1   c     c     c=1        -0.4053     0.0000     0.4300
+ 1.0  1   c=1   c     c     c=2        -0.4053     0.0000     0.4300       -0.4053     0.0000     0.4300
+ 1.0  1   c=1   c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
+ 1.0  1   c=2   c     c     c=2        -0.4053     0.0000     0.4300
+ 1.0  1   c=2   c     c     h           0.6083     0.0000     0.0000       -0.8714     0.0000     0.0000
+ 1.0  1   c_0   c     c     c_0        -1.2721     1.3999     2.1186
+ 1.3  1   c_0   c     c     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_0   c     c     h          -1.6930    -0.6252    -0.2148        0.0492     0.7162    -0.2277
+ 1.3  1   c_0   c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_0   c     c     o          -1.5208    -0.2517    -1.4935        0.1954     2.8739     0.2244
+ 1.0  1   c_1   c     c     c_1         3.4514     1.2507    -0.0448
+ 1.3  1   c_1   c     c     cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_1   c     c     h          -0.7466    -0.9448    -0.6321        0.0162     1.4211    -1.4092
+ 1.0  1   c_1   c     c     n          -1.3514    -2.3795    -0.2640       -1.5812    -0.8296    -1.6076
+ 1.3  1   c_1   c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c_1   c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   cp    c     c     h           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   cp    c     c     n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     c     h          -0.8085     0.5569    -0.2466
+ 1.0  1   h     c     c     n          -1.2469     1.6933    -1.2081       -1.9820     0.2325    -0.3928
+ 1.0  1   h     c     c     n+         -3.4109     0.6476    -0.9584       -2.8694     1.6172    -1.4627
+ 1.1  1   h     c     c     n=         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
+ 1.1  1   h     c     c     n=1        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
+ 1.1  1   h     c     c     n=2        -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
+ 1.0  1   h     c     c     na          0.5111     1.6328    -1.0155       -1.1075     0.2820     0.8318
+ 1.0  1   h     c     c     nr         -2.0979     1.8611    -1.6888       -0.1216     1.8930    -0.5667
+ 1.0  1   h     c     c     o           2.3668     2.4920    -1.0122       -0.1892     0.4918     0.7273
+ 1.0  1   h     c     c     s          -2.0382     0.2102    -0.9023        0.3322    -0.0519    -0.3553
+ 1.3  1   n     c     c     o           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   n     c     c     s           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   na    c     c     na          1.3673     0.4528    -2.7700
+ 1.0  1   o     c     c     o           0.5511     0.9737    -0.6673
+ 1.0  1   s     c     c     s          -5.0565    -0.6355     0.6015
+ 1.0  1   c     c     c-    o-         13.2220     1.3271    -0.3941        2.9333     2.2593    -0.5573
+ 1.0  1   h     c     c-    o-         12.0720     0.2388    -0.0426       -4.2825     1.1254    -0.1481
+ 1.3  1   n     c     c-    o-          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     c=    c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
+ 1.0  1   c     c     c=    c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=    c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=    c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=    h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
+ 1.0  1   c=    c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   c=1   c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   c=2   c     c=    c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=    c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=    c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=    h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   h     c     c=    c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
+ 1.0  1   h     c     c=    c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=    c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=    c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=    h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
+ 1.0  1   c     c     c=1   c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
+ 1.0  1   c     c     c=1   c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=1   c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=1   c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=1   h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
+ 1.0  1   c=    c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   c=1   c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   c=2   c     c=1   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=1   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=1   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=1   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   h     c     c=1   c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
+ 1.0  1   h     c     c=1   c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=1   c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=1   c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=1   h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
+ 1.0  1   c     c     c=2   c           2.0729     0.0000     0.0000       -1.9373     0.0000     0.0000
+ 1.0  1   c     c     c=2   c=         -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=2   c=1        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=2   c=2        -0.2409     0.0000     0.3870       -0.1646     0.0000     0.0000
+ 1.0  1   c     c     c=2   h           0.5311     0.0000     0.0000       -0.9172     0.0000     0.0000
+ 1.0  1   c=    c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=    c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   c=1   c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=1   c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   c=2   c     c=2   c=          1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=2   c=1         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=2   c=2         1.3509     0.0000    -0.8600       -0.2444     0.0000     1.2900
+ 1.0  1   c=2   c     c=2   h           4.0231     0.0000     0.0000        0.1654     0.0000     0.0000
+ 1.0  1   h     c     c=2   c           0.9753     0.0000     0.0000        0.7525     0.0000     0.0000
+ 1.0  1   h     c     c=2   c=          1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=2   c=1         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=2   c=2         1.5982     0.0000     0.0000       -1.8873     0.0000     0.0000
+ 1.0  1   h     c     c=2   h           1.9061     0.0000     0.0000       -0.0677     0.0000     0.0000
+ 1.0  1   c     c     c_0   c          11.8711     0.4675    -0.9932        3.3047     1.6116     0.6520
+ 1.0  1   c     c     c_0   h          10.6088    -1.1324    -0.0338        1.1057     0.2554    -0.3863
+ 1.0  1   c     c     c_0   o          10.6972     2.7324    -1.1886        5.2514     1.9751     0.1040
+ 1.0  1   c     c     c_0   o_1        11.5375    -0.4216    -0.0784        0.6781     1.4473    -0.1388
+ 1.0  1   h     c     c_0   c          13.8143     0.1133     0.1601        1.8624     0.6555     0.1809
+ 1.0  1   h     c     c_0   h          12.6652    -1.0089    -0.0067       -0.5230     0.4954    -0.0989
+ 1.0  1   h     c     c_0   o          13.2959     0.8005    -0.0071       -0.0241     1.4427     0.1212
+ 1.0  1   h     c     c_0   o_1        14.4728     0.3339     0.0800       -2.0667     0.9622    -0.2932
+ 1.0  1   o     c     c_0   h          -0.1859     0.8282    -0.3060        0.4929    -0.3498    -0.2581
+ 1.0  1   o     c     c_0   o_1         1.1337    -1.1729     1.3341        0.9678    -0.1998    -0.3288
+ 1.0  1   c     c     c_1   n           2.1802    -0.0335    -1.3816        2.1221     0.5032    -0.0767
+ 1.0  1   c     c     c_1   o_1         0.0885    -1.3703    -0.5452        0.6750     0.5965     0.6725
+ 1.0  1   h     c     c_1   n           7.0950     0.0075     0.6910        2.0013     0.5068     0.8406
+ 1.0  1   h     c     c_1   o_1         9.1299    -0.4847     0.3582       -1.4946     0.7308    -0.2083
+ 1.0  1   n     c     c_1   n          -0.8197    -0.8239     2.4591       -0.0446     0.6377    -6.3639
+ 1.0  1   n     c     c_1   o_1        -1.8188    -2.8142     2.3527        0.9836     3.7792     5.5095
+ 1.3  1   n+    c     c_1   n           0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   n+    c     c_1   o_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c     c     cp    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     cp    cp          4.6266     0.1632     0.0461        0.2251     0.6548     0.1237
+ 1.3  1   h     c     cp    np          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c     c     n     c          -0.2874     1.7740     0.2737        1.2928     2.0632    -0.1540
+ 1.0  1   c     c     n     c_1        -0.7555     0.0564     1.2177       -1.5230     1.1296     0.7167
+ 1.0  1   c     c     n     h*         -2.8967     2.7084    -0.0375       -0.5807     0.2041    -0.1384
+ 1.3  1   c-    c     n     c_1         0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c-    c     n     h*          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   c_1   c     n     c           3.4989    -3.5786    -2.2092       -0.4487     2.5120     2.5692
+ 1.0  1   c_1   c     n     c_1         4.7811     1.8407     1.2990       -2.4085     0.8761    -1.1066
+ 1.0  1   c_1   c     n     h*         -3.6735     2.0320     0.3780        0.0619    -0.3167    -1.4636
+ 1.0  1   h     c     n     c          -1.7530     1.2998     0.5059        0.3543    -0.3981    -0.1951
+ 1.0  1   h     c     n     c_1        -1.5157     2.0781     0.5364        0.0372    -0.3418    -0.0775
+ 1.0  1   h     c     n     h*         -3.7022     1.3876     0.2393       -0.3868     0.2041     0.0445
+ 1.0  1   c     c     n+    c          -1.2877     4.8056     1.1481       -3.7682     2.7464    -1.6272
+ 1.0  1   c     c     n+    h+         -3.5237    -0.3880    -0.4954       -2.1025    -0.9363     0.4381
+ 1.3  1   c_0   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.3  1   c_1   c     n+    h+          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   h     c     n+    c          -0.0839     1.5477    -0.2284        1.6840     0.4087     0.4293
+ 1.0  1   h     c     n+    h+         -2.4112    -0.4658    -0.0738       -1.7705    -0.8407    -0.2881
+ 1.1  1   c     c     n=    cr         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
+ 1.1  1   h     c     n=    cr         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
+ 1.1  1   c     c     n=1   cr         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
+ 1.1  1   h     c     n=1   cr         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
+ 1.1  1   c     c     n=2   cr         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
+ 1.1  1   h     c     n=2   cr         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
+ 1.0  1   c     c     na    c          -2.7883     1.5193     1.4796        1.2031     1.3645    -0.7071
+ 1.0  1   c     c     na    h*         -3.3430     4.4558    -0.0346        0.2873    -0.8072    -0.0960
+ 1.0  1   h     c     na    c          -2.6321     0.9353    -0.8398       -1.3582     0.1465    -0.5729
+ 1.0  1   h     c     na    h*         -3.9582     2.0063     0.3213       -0.4294    -0.4442    -0.6141
+ 1.0  1   c     c     nr    c+         -3.6726     1.1461    -1.0045       -1.3328     3.4229     0.0281
+ 1.0  1   c     c     nr    h*         -2.5229     2.8479     2.0585       -3.6916     4.0605    -1.5440
+ 1.0  1   h     c     nr    c+         -2.6999    -0.3540    -0.8903       -1.2402    -0.1664    -1.6410
+ 1.0  1   h     c     nr    h*         -1.8945     1.2211    -0.7455        0.1095     0.0654     0.1086
+ 1.0  1   c     c     o     c          -2.7466     1.4877    -0.8955        0.5676     0.9450     0.0703
+ 1.0  1   c     c     o     c_0        -0.4620     1.4492    -0.6765       -0.0890    -0.9159     0.7229
+ 1.0  1   c     c     o     h*         -3.5903     2.5225     0.4888        0.8726    -0.3577     0.3888
+ 1.0  1   c_0   c     o     c_0        -0.3879     0.1303     0.0515        0.6985    -0.4001    -0.4257
+ 1.0  1   h     c     o     c          -1.8234     1.6393     0.5144       -0.7777     0.4340    -0.6653
+ 1.0  1   h     c     o     c_0        -0.4990     2.8061    -0.0401       -0.3142    -0.8699     0.0971
+ 1.0  1   h     c     o     h*         -3.4060     1.6396     0.0737        0.0000    -0.2810    -0.5944
+ 1.0  1   c     c     s     c           5.1289     2.0927    -2.4004       -4.5489     0.0886     0.6237
+ 1.0  1   c     c     s     h          -0.6045     3.8941     0.8885        1.0193    -0.6016     0.2097
+ 1.0  1   c     c     s     s          -0.8964     3.3999    -0.2082       -5.9560     6.3297    -4.2261
+ 1.0  1   h     c     s     c           0.5962     3.3479     0.2265       -1.0888    -0.2000    -0.0909
+ 1.0  1   h     c     s     h          -2.2533     2.6948    -0.1723        1.4340    -0.1915    -0.2611
+ 1.0  1   h     c     s     s          -3.5098     2.3035    -0.5033       -0.2723     0.8581    -0.4014
+ 1.0  1   s     c     s     c          -0.8600     0.8600     0.8600       -6.9151    -2.3017     1.1372
+ 1.0  1   s     c     s     h          -0.8600     1.2900     1.2900        2.3096    -1.2955    -0.1262
+ 2.2  9   h     c     si    c           0.0000     0.0000     0.3382        0.0000     0.0000     0.4272
+ 2.2  9   h     c     si    h           0.0000     0.0000     0.0000        0.0000     0.0000    -0.1423
+ 2.2  9   h     c     si    si          0.0000     0.0000     0.1637        0.0000     0.0000     0.0462
+ 1.0  1   nr    c+    nr    c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
+ 1.0  1   nr    c+    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
+ 1.0  1   c     c=    c=    c          -4.3970     2.5810     0.0000
+ 1.0  1   c     c=    c=    h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
+ 1.0  1   h     c=    c=    h          -1.8911     3.2540     0.0000
+ 1.0  1   c     c=    c=1   c          -4.3970     2.5810     0.0000       -4.3970     2.5810     0.0000
+ 1.0  1   c     c=    c=1   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
+ 1.0  1   h     c=    c=1   c          -1.5176     3.7112     0.0000       -5.4082     1.4731     0.0000
+ 1.0  1   h     c=    c=1   h          -1.8911     3.2540     0.0000       -1.8911     3.2540     0.0000
+ 1.0  1   c     c=    c=2   c          -4.3970     2.5810     0.0000       -4.3970     2.5810     0.0000
+ 1.0  1   c     c=    c=2   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
+ 1.0  1   h     c=    c=2   c          -1.5176     3.7112     0.0000       -5.4082     1.4731     0.0000
+ 1.0  1   h     c=    c=2   h          -1.8911     3.2540     0.0000       -1.8911     3.2540     0.0000
+ 1.0  1   c     c=1   c=1   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
+ 1.0  1   c     c=1   c=2   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
+ 1.0  1   h     c=1   c=2   c          -1.5176     3.7112     0.0000       -5.4082     1.4731     0.0000
+ 1.0  1   c     c=2   c=2   h          -5.4082     1.4731     0.0000       -1.5176     3.7112     0.0000
+ 1.0  1   c     c_0   o     c           0.9701    -2.5169     1.7195        0.8831    -0.8203     0.2405
+ 1.0  1   c     c_0   o     h*         -1.5224    -1.2931    -0.1378        2.2044     0.2483    -1.9797
+ 1.0  1   h     c_0   o     c           3.4954    -3.1904     0.4900       -0.2532     0.4695     0.8187
+ 1.0  1   h     c_0   o     h*         -0.8264    -1.1986    -1.0607        0.0916     0.8164    -1.3148
+ 1.0  1   o_1   c_0   o     c           5.9732     2.7261     1.9052        2.3573     1.0059    -0.0327
+ 1.0  1   o_1   c_0   o     h*         -4.2614    -2.1352    -1.7658       -0.4555     0.2043    -1.0606
+ 1.0  1   c     c_1   n     c           4.2133     2.9302     3.2903        5.9160     1.7856     0.4052
+ 1.0  1   c     c_1   n     h*         -2.2134     1.2909     0.9726        1.9306     0.2105     0.0557
+ 1.0  1   h     c_1   n     c           0.1359     3.1321     0.2142        6.1827    -0.3528    -0.2149
+ 1.0  1   h     c_1   n     c_1        -2.5789     2.4858     1.0054        1.6253    -1.2644     0.5926
+ 1.0  1   h     c_1   n     h*         -2.1825     2.0443    -0.1457        2.2206     0.5706    -0.0180
+ 1.0  1   n     c_1   n     h*         -2.6748     1.5760     0.0730        0.4592    -0.4613     0.3508
+ 1.0  1   o_1   c_1   n     c           4.4466     4.0317     1.7129        7.4427     2.1505    -0.2206
+ 1.0  1   o_1   c_1   n     c_1        -1.5747     2.3997    -0.2851       -0.3038    -0.0548    -0.3188
+ 1.0  1   o_1   c_1   n     h*         -2.6238     0.3606     0.5474        2.3848     0.7030     0.1399
+ 1.0  1   c     cp    cp    cp          0.0000    -4.4683     0.0000        0.0000     3.8987     0.0000
+ 1.0  1   c     cp    cp    h           0.0000    -0.1242     0.0000        0.0000     3.4601     0.0000
+ 1.3  1   c     cp    cp    nh          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   cp    cp    cp    cp          1.9767     1.0239     0.0000
+ 1.0  1   cp    cp    cp    h           0.0000     2.5014     0.0000        0.0000     2.7147     0.0000
+ 1.0  1   cp    cp    cp    nh         -9.9278    -5.3449     0.0000       -7.0296    -6.3611     0.0000
+ 1.0  1   cp    cp    cp    nn          0.0000     9.0901     0.0000        0.0000    -6.0882     0.0000
+ 1.0  1   cp    cp    cp    np          0.0000     8.5235     0.0000        0.0000     6.9465     0.0000
+ 1.0  1   cp    cp    cp    o           0.0000    10.0155     0.0000        0.0000     1.7404     0.0000
+ 1.0  1   cp    cp    cp    op          0.0000    15.0720     0.0000        0.0000    22.8370     0.0000
+ 2.2  9   cp    cp    cp    si          0.0000    -5.5448     0.0000        0.0000     4.3281     0.0000
+ 1.0  1   cp    cp    cp    sp          0.0000     2.2824     0.0000        0.0000     4.7164     0.0000
+ 1.0  1   h     cp    cp    h           0.0000     2.4501     0.0000
+ 1.0  1   h     cp    cp    nh          0.0000     3.8936     0.0000        0.0000     2.6686     0.0000
+ 1.0  1   h     cp    cp    nn          0.0000     2.9813     0.0000        0.0000     0.2787     0.0000
+ 1.0  1   h     cp    cp    np          0.0000     2.6369     0.0000        0.0000     0.9126     0.0000
+ 1.0  1   h     cp    cp    o           0.0000     1.8729     0.0000        0.0000     2.5706     0.0000
+ 1.0  1   h     cp    cp    op          0.0000     3.1723     0.0000        0.0000    -1.6882     0.0000
+ 2.2  9   h     cp    cp    si          0.0000     4.5914     0.0000        0.0000     1.1079     0.0000
+ 1.0  1   h     cp    cp    sp          0.0000     3.2082     0.0000        0.0000     2.4807     0.0000
+ 1.0  1   nh    cp    cp    nh          0.0000    23.0437     0.0000
+ 1.0  1   nh    cp    cp    np          0.0000    12.8485     0.0000        0.0000     7.4493     0.0000
+ 1.0  1   np    cp    cp    np          0.0000    16.0967     0.0000
+ 1.0  1   np    cp    cp    op          0.0000     0.9449     0.0000        0.0000    12.6989     0.0000
+ 1.0  1   np    cp    cp    sp          0.0000     2.3897     0.0000        0.0000     4.2033     0.0000
+ 1.0  1   cp    cp    nh    cp         25.2371     4.8848     0.0000        1.0949     6.1583     0.0000
+ 1.0  1   cp    cp    nh    h*          0.0000     2.3151     0.0000        0.0000     1.0530     0.0000
+ 1.0  1   cp    cp    nh    np          0.0000    28.9149     0.0000        0.0000     7.0823     0.0000
+ 1.0  1   h     cp    nh    cp          0.0000     1.2580     0.0000        0.0000     0.8392     0.0000
+ 1.0  1   h     cp    nh    h*          0.0000    -0.4946     0.0000        0.0000     1.6589     0.0000
+ 1.0  1   h     cp    nh    np          0.0000     2.2090     0.0000        0.0000    -1.1106     0.0000
+ 1.0  1   nh    cp    nh    cp          0.0000    28.8815     0.0000        0.0000    28.8729     0.0000
+ 1.0  1   nh    cp    nh    h*          0.0000     1.2639     0.0000        0.0000     3.5635     0.0000
+ 1.0  1   np    cp    nh    cp          0.0000    23.4288     0.0000        0.0000    38.8606     0.0000
+ 1.0  1   np    cp    nh    h*          0.0000    -0.2659     0.0000        0.0000     0.1553     0.0000
+ 1.0  1   cp    cp    nn    h*          0.0000     1.2616     0.0000        0.0000     0.7744     0.0000
+ 1.0  1   np    cp    nn    h*          0.0000    -1.7963     0.0000        0.0000     1.5019     0.0000
+ 1.3  1   c     cp    np    cp          0.0000     0.0000     0.0000        0.0000     0.0000     0.0000
+ 1.0  1   cp    cp    np    cp          0.0000     2.9321     0.0000        0.0000     4.1497     0.0000
+ 1.0  1   cp    cp    np    nh          0.0000     0.5148     0.0000        0.0000    12.1184     0.0000
+ 1.0  1   cp    cp    np    np          0.0000    11.9786     0.0000        0.0000    11.7559     0.0000
+ 1.0  1   h     cp    np    cp          0.0000     2.8755     0.0000        0.0000    -0.7484     0.0000
+ 1.0  1   h     cp    np    nh          0.0000     6.9505     0.0000        0.0000    -1.8868     0.0000
+ 1.0  1   h     cp    np    np          0.0000     3.8763     0.0000        0.0000     0.6485     0.0000
+ 1.0  1   nh    cp    np    cp          0.0000     6.1188     0.0000        0.0000     2.0666     0.0000
+ 1.0  1   nn    cp    np    cp          0.0000     5.6896     0.0000        0.0000     1.4949     0.0000
+ 1.0  1   np    cp    np    cp          0.0000     4.3346     0.0000        0.0000     5.6896     0.0000
+ 1.0  1   op    cp    np    cp          0.0000    11.8323     0.0000        0.0000     8.4649     0.0000
+ 1.0  1   op    cp    np    np          0.0000     7.3738     0.0000        0.0000     5.0348     0.0000
+ 1.0  1   sp    cp    np    cp          0.0000    22.0468     0.0000        0.0000     6.6427     0.0000
+ 1.0  1   sp    cp    np    np          0.0000    23.0599     0.0000        0.0000     3.3755     0.0000
+ 1.0  1   cp    cp    o     h*         -5.1360    -1.0122     0.0000        4.6852     0.0230    -0.5980
+ 1.0  1   cp    cp    op    cp          0.0000    35.3158     0.0000        0.0000    38.1416     0.0000
+ 1.0  1   h     cp    op    cp          0.0000    -2.4175     0.0000        0.0000     4.2906     0.0000
+ 1.0  1   np    cp    op    cp          0.0000    45.0848     0.0000        0.0000    43.8973     0.0000
+ 2.2  9   cp    cp    si    h           0.0000     0.0000    -0.2779        0.0000     0.0000    -0.1932
+ 1.0  1   cp    cp    sp    cp          0.0000    49.2187     0.0000        0.0000    45.7531     0.0000
+ 1.0  1   h     cp    sp    cp          0.0000     1.9309     0.0000        0.0000     6.2778     0.0000
+ 1.0  1   np    cp    sp    cp          0.0000    69.7354     0.0000        0.0000    59.0299     0.0000
+ 1.1  1   nr    cr    n=    c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
+ 1.1  1   nr    cr    n=1   c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
+ 1.1  1   nr    cr    n=2   c           4.4676     3.8223    -1.9571        1.8816     1.1008     0.5286
+ 1.1  1   n=    cr    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
+ 1.1  1   n=1   cr    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
+ 1.1  1   n=2   cr    nr    h*         -1.9886     2.4637    -0.3427        1.9914     1.1009     0.0573
+ 1.0  1   cp    nh    np    cp          0.0000    32.3549     0.0000        0.0000    27.2556     0.0000
+ 1.0  1   h*    nh    np    cp          0.0000     4.3989     0.0000        0.0000     0.5462     0.0000
+ 1.0  1   cp    np    np    cp          0.0000     8.9855     0.0000
+ 1.0  1   c     s     s     c          -5.9573     3.1622    -1.3506
+ 1.0  1   c     s     s     h          -2.6305     6.8180    -0.0319       -1.4706     3.8645     0.0227
+ 1.0  1   h     s     s     h          -2.7059     3.6628    -0.2319
+ 2.2  9   c     si    si    h           0.0000     0.0000     0.0000        0.0000     0.0000     0.6090
+ 2.2  9   h     si    si    h           0.0000     0.0000    -0.2288
+ 2.2  9   h     si    si    si          0.0000     0.0000     0.6171        0.0000     0.0000     0.9809
+
+
+#angle-angle-torsion_1 cff91
+
+>  E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
+
+!Ver Ref    I     J     K     L     K(Ang,Ang,Tor)
+!--- ---  ----- ----- ----- -----   --------------
+ 3.0 10   oah   az    oah   hoa          5.5622
+ 3.0 10   oas   az    oah   hoa          1.2333
+ 3.0 10   ob    az    oah   hoa          4.4779
+ 3.0 10   oah   az    oas   sz          26.9482
+ 3.0 10   oas   az    oas   sz          47.7261
+ 3.0 10   ob    az    oas   sz           5.7883
+ 3.0 10   oah   az    ob    hb           1.8526
+ 3.0 10   oah   az    ob    sz         -43.6531
+ 3.0 10   oas   az    ob    hb          -5.6200
+ 3.0 10   oas   az    ob    sz         -14.4662
+ 1.0  1   c     c     c     c          -22.0450
+ 1.0  1   c     c     c     c-         -34.6290
+ 1.0  1   c     c     c     c=         -27.9127
+ 1.0  1   c     c     c     c=1        -27.9127
+ 1.0  1   c     c     c     c=2        -27.9127
+ 1.0  1   c     c     c     c_0        -20.3304
+ 1.0  1   c     c     c     c_1         -0.3801
+ 1.0  1   c     c     c     h          -16.1640
+ 1.0  1   c     c     c     n           -1.0631
+ 1.0  1   c     c     c     n+         -41.0718
+ 1.1  1   c     c     c     n=           0.0000
+ 1.1  1   c     c     c     n=1          0.0000
+ 1.1  1   c     c     c     n=2          0.0000
+ 1.0  1   c     c     c     na         -27.3953
+ 1.0  1   c     c     c     o          -29.0420
+ 1.0  1   c     c     c     s          -26.7100
+ 1.3  1   c-    c     c     c_1          0.0000
+ 1.3  1   c-    c     c     cp           0.0000
+ 1.0  1   c-    c     c     h          -15.6070
+ 1.3  1   c-    c     c     n            0.0000
+ 1.0  1   c=    c     c     c=          -9.6558
+ 1.0  1   c=    c     c     c=1         -9.6558
+ 1.0  1   c=    c     c     c=2         -9.6558
+ 1.0  1   c=    c     c     h          -18.3717
+ 1.0  1   c=1   c     c     c=1         -9.6558
+ 1.0  1   c=1   c     c     c=2         -9.6558
+ 1.0  1   c=1   c     c     h          -18.3717
+ 1.0  1   c=2   c     c     c=2         -9.6558
+ 1.0  1   c=2   c     c     h          -18.3717
+ 1.0  1   c_0   c     c     c_0         -4.2783
+ 1.3  1   c_0   c     c     c_1          0.0000
+ 1.0  1   c_0   c     c     h          -14.3155
+ 1.3  1   c_0   c     c     n            0.0000
+ 1.0  1   c_0   c     c     o          -32.4436
+ 1.0  1   c_1   c     c     c_1          0.1398
+ 1.3  1   c_1   c     c     cp           0.0000
+ 1.0  1   c_1   c     c     h           -5.3624
+ 1.0  1   c_1   c     c     n            0.3510
+ 1.3  1   c_1   c     c     o            0.0000
+ 1.3  1   c_1   c     c     s            0.0000
+ 1.3  1   cp    c     c     h            0.0000
+ 1.3  1   cp    c     c     n            0.0000
+ 1.0  1   h     c     c     h          -12.5640
+ 1.0  1   h     c     c     n          -12.7974
+ 1.0  1   h     c     c     n+         -18.9263
+ 1.1  1   h     c     c     n=         -27.5064
+ 1.1  1   h     c     c     n=1        -27.5064
+ 1.1  1   h     c     c     n=2        -27.5064
+ 1.0  1   h     c     c     na         -15.7572
+ 1.0  1   h     c     c     nr         -27.5064
+ 1.0  1   h     c     c     o          -20.2006
+ 1.0  1   h     c     c     s          -13.1026
+ 1.3  1   n     c     c     o            0.0000
+ 1.3  1   n     c     c     s            0.0000
+ 1.0  1   na    c     c     na         -11.2307
+ 1.0  1   o     c     c     o          -14.0484
+ 1.0  1   s     c     c     s          -13.9674
+ 1.0  1   c     c     c-    o-         -28.7420
+ 1.0  1   h     c     c-    o-         -19.4570
+ 1.3  1   n     c     c-    o-           0.0000
+ 1.0  1   c     c     c=    c           -2.1072
+ 1.0  1   c     c     c=    c=         -20.3707
+ 1.0  1   c     c     c=    c=1        -20.3707
+ 1.0  1   c     c     c=    c=2        -20.3707
+ 1.0  1   c     c     c=    h          -16.8993
+ 1.0  1   c=    c     c=    c=         -20.1370
+ 1.0  1   c=    c     c=    c=1        -20.1370
+ 1.0  1   c=    c     c=    c=2        -20.1370
+ 1.0  1   c=    c     c=    h           -8.3551
+ 1.0  1   c=1   c     c=    c=         -20.1370
+ 1.0  1   c=1   c     c=    c=1        -20.1370
+ 1.0  1   c=1   c     c=    c=2        -20.1370
+ 1.0  1   c=1   c     c=    h           -8.3551
+ 1.0  1   c=2   c     c=    c=         -20.1370
+ 1.0  1   c=2   c     c=    c=1        -20.1370
+ 1.0  1   c=2   c     c=    c=2        -20.1370
+ 1.0  1   c=2   c     c=    h           -8.3551
+ 1.0  1   h     c     c=    c          -12.8653
+ 1.0  1   h     c     c=    c=         -13.6826
+ 1.0  1   h     c     c=    c=1        -13.6826
+ 1.0  1   h     c     c=    c=2        -13.6826
+ 1.0  1   h     c     c=    h          -10.9512
+ 1.0  1   c     c     c=1   c           -2.1072
+ 1.0  1   c     c     c=1   c=         -20.3707
+ 1.0  1   c     c     c=1   c=1        -20.3707
+ 1.0  1   c     c     c=1   c=2        -20.3707
+ 1.0  1   c     c     c=1   h          -16.8993
+ 1.0  1   c=    c     c=1   c=         -20.1370
+ 1.0  1   c=    c     c=1   c=1        -20.1370
+ 1.0  1   c=    c     c=1   c=2        -20.1370
+ 1.0  1   c=    c     c=1   h           -8.3551
+ 1.0  1   c=1   c     c=1   c=         -20.1370
+ 1.0  1   c=1   c     c=1   c=1        -20.1370
+ 1.0  1   c=1   c     c=1   c=2        -20.1370
+ 1.0  1   c=1   c     c=1   h           -8.3551
+ 1.0  1   c=2   c     c=1   c=         -20.1370
+ 1.0  1   c=2   c     c=1   c=1        -20.1370
+ 1.0  1   c=2   c     c=1   c=2        -20.1370
+ 1.0  1   c=2   c     c=1   h           -8.3551
+ 1.0  1   h     c     c=1   c          -12.8653
+ 1.0  1   h     c     c=1   c=         -13.6826
+ 1.0  1   h     c     c=1   c=1        -13.6826
+ 1.0  1   h     c     c=1   c=2        -13.6826
+ 1.0  1   h     c     c=1   h          -10.9512
+ 1.0  1   c     c     c=2   c           -2.1072
+ 1.0  1   c     c     c=2   c=         -20.3707
+ 1.0  1   c     c     c=2   c=1        -20.3707
+ 1.0  1   c     c     c=2   c=2        -20.3707
+ 1.0  1   c     c     c=2   h          -16.8993
+ 1.0  1   c=    c     c=2   c=         -20.1370
+ 1.0  1   c=    c     c=2   c=1        -20.1370
+ 1.0  1   c=    c     c=2   c=2        -20.1370
+ 1.0  1   c=    c     c=2   h           -8.3551
+ 1.0  1   c=1   c     c=2   c=         -20.1370
+ 1.0  1   c=1   c     c=2   c=1        -20.1370
+ 1.0  1   c=1   c     c=2   c=2        -20.1370
+ 1.0  1   c=1   c     c=2   h           -8.3551
+ 1.0  1   c=2   c     c=2   c=         -20.1370
+ 1.0  1   c=2   c     c=2   c=1        -20.1370
+ 1.0  1   c=2   c     c=2   c=2        -20.1370
+ 1.0  1   c=2   c     c=2   h           -8.3551
+ 1.0  1   h     c     c=2   c          -12.8653
+ 1.0  1   h     c     c=2   c=         -13.6826
+ 1.0  1   h     c     c=2   c=1        -13.6826
+ 1.0  1   h     c     c=2   c=2        -13.6826
+ 1.0  1   h     c     c=2   h          -10.9512
+ 1.0  1   c     c     c_0   c          -10.3309
+ 1.0  1   c     c     c_0   h           -9.8926
+ 1.0  1   c     c     c_0   o           -0.8819
+ 1.0  1   c     c     c_0   o_1        -24.7000
+ 1.0  1   h     c     c_0   c          -12.8684
+ 1.0  1   h     c     c_0   h           -9.3256
+ 1.0  1   h     c     c_0   o          -13.9734
+ 1.0  1   h     c     c_0   o_1        -23.1923
+ 1.0  1   o     c     c_0   h           -2.0131
+ 1.0  1   o     c     c_0   o_1        -23.6140
+ 1.0  1   c     c     c_1   n           -5.4514
+ 1.0  1   c     c     c_1   o_1         -8.0190
+ 1.0  1   h     c     c_1   n          -12.2417
+ 1.0  1   h     c     c_1   o_1        -15.3496
+ 1.0  1   n     c     c_1   n           -1.7888
+ 1.0  1   n     c     c_1   o_1         -6.5339
+ 1.3  1   n+    c     c_1   n            0.0000
+ 1.3  1   n+    c     c_1   o_1          0.0000
+ 1.3  1   c     c     cp    cp           0.0000
+ 1.3  1   c     c     cp    np           0.0000
+ 1.0  1   h     c     cp    cp          -5.8888
+ 1.3  1   h     c     cp    np           0.0000
+ 1.0  1   c     c     n     c           -1.7549
+ 1.0  1   c     c     n     c_1         -7.4314
+ 1.0  1   c     c     n     h*          -4.6337
+ 1.3  1   c-    c     n     c_1          0.0000
+ 1.3  1   c-    c     n     h*           0.0000
+ 1.0  1   c_1   c     n     c            0.1586
+ 1.0  1   c_1   c     n     c_1         -9.2222
+ 1.0  1   c_1   c     n     h*          -0.9915
+ 1.0  1   h     c     n     c          -12.2367
+ 1.0  1   h     c     n     c_1         -8.1335
+ 1.0  1   h     c     n     h*          -6.6590
+ 1.0  1   c     c     n+    c          -18.1594
+ 1.0  1   c     c     n+    h+         -15.9511
+ 1.3  1   c_0   c     n+    h+           0.0000
+ 1.3  1   c_1   c     n+    h+           0.0000
+ 1.0  1   h     c     n+    c          -14.0443
+ 1.0  1   h     c     n+    h+          -9.0674
+ 1.1  1   c     c     n=    cr         -28.6245
+ 1.1  1   h     c     n=    cr          -8.0135
+ 1.1  1   c     c     n=1   cr         -28.6245
+ 1.1  1   h     c     n=1   cr          -8.0135
+ 1.1  1   c     c     n=2   cr         -28.6245
+ 1.1  1   h     c     n=2   cr          -8.0135
+ 1.0  1   c     c     na    c          -24.3818
+ 1.0  1   c     c     na    h*          -7.5499
+ 1.0  1   h     c     na    c          -12.5567
+ 1.0  1   h     c     na    h*         -10.4258
+ 1.0  1   c     c     nr    c+         -28.6245
+ 1.0  1   c     c     nr    h*          -8.8981
+ 1.0  1   h     c     nr    c+          -8.0135
+ 1.0  1   h     c     nr    h*          -9.6278
+ 1.0  1   c     c     o     c          -19.0059
+ 1.0  1   c     c     o     c_0        -15.7082
+ 1.0  1   c     c     o     h*         -12.1038
+ 1.0  1   c_0   c     o     c_0         -4.2319
+ 1.0  1   h     c     o     c          -16.4438
+ 1.0  1   h     c     o     c_0        -13.1500
+ 1.0  1   h     c     o     h*         -10.5093
+ 1.0  1   c     c     s     c          -32.8949
+ 1.0  1   c     c     s     h          -28.1728
+ 1.0  1   c     c     s     s          -24.3566
+ 1.0  1   h     c     s     c          -26.4900
+ 1.0  1   h     c     s     h          -18.6334
+ 1.0  1   h     c     s     s          -19.9315
+ 1.0  1   s     c     s     c          -16.2487
+ 1.0  1   s     c     s     h           -7.5707
+ 2.2  9   h     c     si    c          -17.5802
+ 2.2  9   h     c     si    h          -12.9341
+ 2.2  9   h     c     si    si         -13.3679
+ 1.0  1   nr    c+    nr    c          -14.5350
+ 1.0  1   nr    c+    nr    h*          -4.4896
+ 1.0  1   c     c=    c=    c           -5.5205
+ 1.0  1   c     c=    c=    h           -7.6912
+ 1.0  1   h     c=    c=    h           -7.0058
+ 1.0  1   c     c=    c=1   c           -5.5205
+ 1.0  1   c     c=    c=1   h           -7.6912
+ 1.0  1   h     c=    c=1   c           -7.6912
+ 1.0  1   h     c=    c=1   h           -7.0058
+ 1.0  1   c     c=    c=2   c           -5.5205
+ 1.0  1   c     c=    c=2   h           -7.6912
+ 1.0  1   h     c=    c=2   c           -7.6912
+ 1.0  1   h     c=    c=2   h           -7.0058
+ 1.0  1   c     c=1   c=1   h           -7.6912
+ 1.0  1   c     c=1   c=2   h           -7.6912
+ 1.0  1   h     c=1   c=2   c           -7.6912
+ 1.0  1   c     c=2   c=2   h           -7.6912
+ 1.0  1   c     c_0   o     c          -12.2070
+ 1.0  1   c     c_0   o     h*         -10.5663
+ 1.0  1   h     c_0   o     c           -9.5860
+ 1.0  1   h     c_0   o     h*          -6.2388
+ 1.0  1   o_1   c_0   o     c          -32.9368
+ 1.0  1   o_1   c_0   o     h*         -16.1882
+ 1.0  1   c     c_1   n     c           -6.5335
+ 1.0  1   c     c_1   n     h*          -1.3234
+ 1.0  1   h     c_1   n     c           -5.5930
+ 1.0  1   h     c_1   n     c_1         -0.7515
+ 1.0  1   h     c_1   n     h*          -5.3514
+ 1.0  1   n     c_1   n     h*          -1.5159
+ 1.0  1   o_1   c_1   n     c          -15.5547
+ 1.0  1   o_1   c_1   n     c_1         -3.3556
+ 1.0  1   o_1   c_1   n     h*          -7.3186
+ 1.0  1   c     cp    cp    cp         -14.4097
+ 1.0  1   c     cp    cp    h            4.4444
+ 1.3  1   c     cp    cp    nh           0.0000
+ 1.0  1   cp    cp    cp    cp           0.0000
+ 1.0  1   cp    cp    cp    h           -4.8141
+ 1.0  1   cp    cp    cp    nh           0.0000
+ 1.0  1   cp    cp    cp    nn           0.0000
+ 1.0  1   cp    cp    cp    np           0.0000
+ 1.0  1   cp    cp    cp    o          -21.0247
+ 1.0  1   cp    cp    cp    op           0.0000
+ 2.2  9   cp    cp    cp    si           0.0000
+ 1.0  1   cp    cp    cp    sp           0.0000
+ 1.0  1   h     cp    cp    h            0.3598
+ 1.0  1   h     cp    cp    nh          -1.3637
+ 1.0  1   h     cp    cp    nn           0.0000
+ 1.0  1   h     cp    cp    np          -7.3709
+ 1.0  1   h     cp    cp    o            4.2296
+ 1.0  1   h     cp    cp    op          -6.0317
+ 2.2  9   h     cp    cp    si           0.0000
+ 1.0  1   h     cp    cp    sp          -8.2210
+ 1.0  1   nh    cp    cp    nh           0.0000
+ 1.0  1   nh    cp    cp    np           0.0000
+ 1.0  1   np    cp    cp    np           0.0000
+ 1.0  1   np    cp    cp    op           0.0000
+ 1.0  1   np    cp    cp    sp           0.0000
+ 1.0  1   cp    cp    nh    cp           0.0000
+ 1.0  1   cp    cp    nh    h*           0.1778
+ 1.0  1   cp    cp    nh    np           0.0000
+ 1.0  1   h     cp    nh    cp          -2.3617
+ 1.0  1   h     cp    nh    h*          -1.9416
+ 1.0  1   h     cp    nh    np           9.7176
+ 1.0  1   nh    cp    nh    cp           0.0000
+ 1.0  1   nh    cp    nh    h*          -0.3671
+ 1.0  1   np    cp    nh    cp           0.0000
+ 1.0  1   np    cp    nh    h*          -5.3541
+ 1.0  1   cp    cp    nn    h*          -7.1755
+ 1.0  1   np    cp    nn    h*          -8.0600
+ 1.3  1   c     cp    np    cp           0.0000
+ 1.0  1   cp    cp    np    cp           0.0000
+ 1.0  1   cp    cp    np    nh           0.0000
+ 1.0  1   cp    cp    np    np           0.0000
+ 1.0  1   h     cp    np    cp          -8.7021
+ 1.0  1   h     cp    np    nh          -8.1940
+ 1.0  1   h     cp    np    np          -8.7693
+ 1.0  1   nh    cp    np    cp           0.0000
+ 1.0  1   nn    cp    np    cp           0.0000
+ 1.0  1   np    cp    np    cp           0.0000
+ 1.0  1   op    cp    np    cp           0.0000
+ 1.0  1   op    cp    np    np           0.0000
+ 1.0  1   sp    cp    np    cp           0.0000
+ 1.0  1   sp    cp    np    np           0.0000
+ 1.0  1   cp    cp    o     h*          -4.6072
+ 1.0  1   cp    cp    op    cp           0.0000
+ 1.0  1   h     cp    op    cp         -13.3085
+ 1.0  1   np    cp    op    cp           0.0000
+ 2.2  9   cp    cp    si    h            0.0000
+ 1.0  1   cp    cp    sp    cp           0.0000
+ 1.0  1   h     cp    sp    cp         -12.4136
+ 1.0  1   np    cp    sp    cp           0.0000
+ 1.1  1   nr    cr    n=    c          -14.5350
+ 1.1  1   nr    cr    n=1   c          -14.5350
+ 1.1  1   nr    cr    n=2   c          -14.5350
+ 1.1  1   n=    cr    nr    h*          -4.4896
+ 1.1  1   n=1   cr    nr    h*          -4.4896
+ 1.1  1   n=2   cr    nr    h*          -4.4896
+ 1.0  1   cp    nh    np    cp           0.0000
+ 1.0  1   h*    nh    np    cp           5.3945
+ 1.0  1   cp    np    np    cp           0.0000
+ 3.0 10   az    oas   sz    oas         47.7261
+ 3.0 10   az    oas   sz    osh          3.0141
+ 3.0 10   az    oas   sz    oss         40.5387
+ 3.0 10   az    ob    sz    osh         32.7202
+ 3.0 10   az    ob    sz    oss        -12.9867
+ 3.0 10   hb    ob    sz    osh        -29.1724
+ 3.0 10   hb    ob    sz    oss          0.0000
+ 3.0 10   hos   osh   sz    oas          0.0000
+ 3.0 10   hos   osh   sz    ob          -8.3930
+ 3.0 10   hos   osh   sz    osh          5.0402
+ 3.0 10   hos   osh   sz    oss          0.0000
+ 3.0 10   sz    oss   sz    oas        -13.1383
+ 3.0 10   sz    oss   sz    ob          15.9000
+ 3.0 10   sz    oss   sz    osh          4.3761
+ 3.0 10   sz    oss   sz    oss          5.7889
+ 1.0  1   c     s     s     c          -16.7205
+ 1.0  1   c     s     s     h          -28.2282
+ 1.0  1   h     s     s     h          -20.9653
+ 2.2  9   c     si    si    h          -16.9141
+ 2.2  9   h     si    si    h          -10.8232
+ 2.2  9   h     si    si    si         -12.2861
+
+
+#torsion-torsion_1    cff91
+
+> E = F * cos(phi) * cos(phi') }
+
+!Ver Ref    I     J     K     L     M     K(Phi,Phi')
+!--- ---  ----- ----- ----- ----- -----   -----------
+
+#reference 1
+@Author Biosym Technologies inc
+@Date 25-December-91
+cff91 forcefield created
+December 1991
+
+#reference 2
+@Author Shenghua Shi
+@Date 17-August-91
+automatic parameter assignment included
+September 1992
+
+#reference 3
+@Author Shenghua Shi
+@Date 17-August-91
+for conjugated systems
+September 1992
+
+#reference 4
+@Author Huai Sun    
+@Date 20-August-91
+added atom types and parameters for polyurea, urethane, siloxane and carbonate
+
+#reference 5
+@Author Huai Sun    
+@Date 20-August-92
+polycarbonate parameters
+
+#reference 6
+@Author Huai Sun    
+@Date 26-July-93
+added atom types and parameters for aromatic esters - c_1, o_1, o_2, ho2.
+
+#reference 7
+@Author Huai Sun    
+@Date 26-September-93
+refined parameters for urethanes
+
+#reference 8
+@Author Huai Sun    
+@Date 26-October-93
+estimated parameters based on literature survey and ab initio calculations.
+
+#reference 9
+@Author Huai Sun    
+@Date 1-November-94
+added parameters for silanes.
+
+#reference 10
+@Author Joerg-R. Hill
+@Date 2-December-92
+parameters for zeolites
+
+#reference 11
+@Author Behnam Vessal
+@Date 9-June-95
+parameters for metals were added
+
+#reference 12
+@Author Huai Sun
+@Date 12-October-95
+added 2-pyridinol; added polyphosphazene
+
+#end
diff --git a/tools/msi2lmp/biosym_frc_files/pcff.rlb b/tools/msi2lmp/biosym_frc_files/pcff.rlb
new file mode 100644
index 0000000000..1215910cc1
--- /dev/null
+++ b/tools/msi2lmp/biosym_frc_files/pcff.rlb
@@ -0,0 +1,2 @@
+VERSION
+elib
diff --git a/tools/msi2lmp/biosym_frc_files/pcff_templates.dat b/tools/msi2lmp/biosym_frc_files/pcff_templates.dat
new file mode 100644
index 0000000000..d69f110cc3
--- /dev/null
+++ b/tools/msi2lmp/biosym_frc_files/pcff_templates.dat
@@ -0,0 +1,1927 @@
+! mcff_templates
+!	Template file of potential type assignment templates for the mcff 
+!       forcefield (March-1995)
+!
+
+type: ?
+  ! anything	
+  template: (>*)
+end_type
+
+type: lp
+  !lone pair
+  template: (>L (-*))
+end_type
+
+type:c
+  ! generic SP3 carbon
+  template: (>C)
+  atom_test:1
+        hybridization:SP3
+  end_test
+end_type
+
+type: c3
+  ! sp3 carbon with 3 h's 1 heavy
+  template: (>C(-H)(-H)(-H)(-*))
+  atom_test:5
+    disallowed_elements:H
+  end_test
+end_type
+
+type:c2
+  ! sp3 carbon with 2 H's, 2 Heavy's
+  template:(>C(-H)(-H)(-*)(-*))
+  atom_test:4
+    disallowed_elements:H
+  end_test
+  atom_test:5
+    disallowed_elements:H
+  end_test
+end_type
+
+type:co
+  ! sp3 carbon in acetals
+  template:(>C(-O)(-O)(-*)(-*))
+end_type
+
+type:coh
+  ! sp3 carbon in acetals with hydrogen
+  template:(>C(-O)(-O)(-H)(-*))
+end_type
+
+type: c1
+  ! sp3 carbon with 1 H 3 heavies
+  template: (>C(-H)(-*)(-*)(-*))
+  atom_test:3
+    disallowed_elements:H
+  end_test
+  atom_test:4
+     disallowed_elements:H
+  end_test
+  atom_test:5
+     disallowed_elements:H
+  end_test
+end_type
+
+type: c3m
+  ! sp3 carbon in 3-membered ring
+  template: (>C)
+  atom_test:1
+    hybridization:SP3
+    ring:PLANAR(3)
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type: c4m
+  ! sp3 carbon in 4-membered ring
+  template: (>C)
+  atom_test:1
+    hybridization:SP3
+    ring:NON_PLANAR(4)
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type: c4m
+  ! sp3 carbon in 4-membered ring
+  template: (>C)
+  atom_test:1
+    hybridization:SP3
+    ring:PLANAR(4)
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type: c3h
+  ! sp3 carbon in 3-membered ring with hydrogens
+  template: (>C(-H))
+  atom_test:1
+    hybridization:SP3
+    ring:PLANAR(3)
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type: c4h
+  ! sp3 carbon in 4-membered ring with hydrogens
+  template: (>C(-H))
+  atom_test:1
+    hybridization:SP3
+    ring:NON_PLANAR(4)
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type: c4h
+  ! sp3 carbon in 4-membered ring
+  template: (>C(-H))
+  atom_test:1
+    hybridization:SP3
+    ring:PLANAR(4)
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type:c_a
+  !general amino acid alpha carbon (sp3)
+  template: (>C(-N(-*))(-C[~O])(~*)(~*))
+end_type
+
+type: cg
+  ! sp3 alpha carbon in glycine
+  template: (>C(-H)(-H)(-C[~O])(-N(-H)))
+end_type
+	
+type: c=2
+    ! non aromatic doubly bonded carbon
+    template: (>C(=*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=
+    ! non aromatic end doubly bonded carbon
+    template: (>C(=*)(-*)(-N(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: c=
+    ! non aromatic end doubly bonded carbon
+    template: (>C(=*)(-N(-*)(-*))(-N(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+end_type
+
+type: c=
+    ! non aromatic end doubly bonded carbon
+    template: (>C(=*)(-N(-*)(-*))(-C(-*)(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+end_type
+
+type: c=
+    ! non aromatic end doubly bonded carbon
+    template: (>C(=*)(-*)(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+    atom_test:4
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: c=
+    ! non aromatic end doubly bonded carbon
+    template: (>C(=*)(-*)(-C))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+    atom_test:4
+      hybridization:SP3
+    end_test
+end_type
+	
+type: c=
+    ! non aromatic end doubly bonded carbon
+    template: (>C(=*)(-C)(-C))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      hybridization:SP3
+    end_test
+    atom_test:4
+      hybridization:SP3
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic, next to end doubly bonded carbon
+    template: (>C(=C(-*)(-N(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>C(=C(-N(-*)(-*))(-N(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>C(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>C(=C(-*)(-*))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+    atom_test:4
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>C(=C(-C)(-*))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      hybridization:SP3
+    end_test
+    atom_test:4
+      disallowed_elements:N,C
+    end_test
+end_type
+	
+type: c=1
+    ! non aromatic, next to  end doubly bonded carbon
+    template:(>C(=C(-C)(-C))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      hybridization:SP3
+    end_test
+    atom_test:4
+      hybridization:SP3
+    end_test
+end_type
+
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C[=N(-N(-*)(-*))](-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C[=N(-C(-*)(-*)(-*))](-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C[=N(-*)](-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C(=N(-N(-*)(-*))(-N(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C(=N(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C(=N(-C(-*)(-*)(-*))(-N(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C(=N(-*)(-*))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+    atom_test:4
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C(=N(-*)(-N(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: c=1
+    ! non aromatic carbon doubly bonded to an end nitrogen
+    template: (>C(=N(-*)(-C(-*)(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type:cp
+  ! SP2 aromatic carbon with partial double bond
+  template:(>C)
+  atom_test:1
+    hybridization: SP2
+    aromaticity:AROMATIC
+  end_test
+end_type
+
+type:cp
+  ! This is used for aromatic carbons that fail the aromaticity test because
+  ! the current ring checker is to lame to figure on a ring with more than
+  ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
+  ! with the above 'cp' definition. This can be removed when the ring checker
+  ! is made more robust.
+  template: [>C(-*)(:*)(:*)]
+  atom_test:1
+    hybridization:SP2
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type: c5
+  ! Sp2 aromatic carbon in 5-membered ring
+  template:(>C)
+  atom_test:1
+    hybridization:SP2
+    aromaticity:AROMATIC
+    ring:PLANAR(5)
+  end_test
+end_type
+
+
+type:ci
+  ! sp2 aromatic carbon in charged imidazole ring (His+)
+  template: (>C(:N(-H)(:C))(:N(-H)(:C)))
+  atom_test:1
+     hybridization:SP2
+     aromaticity:AROMATIC
+     ring:PLANAR(5)
+  end_test
+  atom_test:2
+    hybridization:SP2
+    aromaticity:AROMATIC
+    ring:PLANAR(5)
+  end_test	
+  atom_test:4
+    hybridization: SP2
+      aromaticity:AROMATIC
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+     hybridization:SP2
+     aromaticity:AROMATIC
+     ring:PLANAR(5)
+   end_test
+   atom_test:6
+     hybridization: SP2
+     aromaticity:AROMATIC
+     ring:PLANAR(5)
+   end_test
+
+   atom_test:7
+     hybridization: SP2
+     aromaticity:AROMATIC
+     ring:PLANAR(5)
+   end_test
+end_type
+
+type: ci
+   ! Carbon in charged imidazole ring
+   template:(>C(=N(-C(=C(-N)))(-H)))
+   atom_test:1
+      ring:PLANAR(5)
+   end_test
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+      ring:PLANAR(5)
+   end_test
+end_type
+
+type: ci
+   ! Carbon in charged imidazole ring
+   template:(>C(-N(-C(=N(-H)(-C)))))
+   atom_test:1
+      ring:PLANAR(5)
+   end_test
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:6
+      ring:PLANAR(5)
+   end_test
+end_type
+
+type: ci
+   ! Carbon in charged imidazole ring
+   template:(>C(=C(-N(-C(=N(-C)(-H))))))
+   atom_test:1
+      ring:PLANAR(5)
+   end_test
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+      ring:PLANAR(5)
+   end_test
+   atom_test:6
+      ring:PLANAR(5)
+   end_test
+end_type
+
+
+
+
+type: cs
+  ! SP2 aromatic carbon in 5 membered ring next to S
+  template:(>C(~S))
+  atom_test:1
+    hybridization:SP2
+    aromaticity:AROMATIC
+    ring:PLANAR(5)
+  end_test
+  atom_test:2
+    hybridization:SP2
+    aromaticity:AROMATIC
+    ring:PLANAR(5)
+  end_test	
+end_type
+
+type: cr
+   ! c in neutral arginine 
+   template: (>C (=N(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
+end_type
+
+type: c+
+   ! c in guanidinium group
+   template: (>C (=N(-*)(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
+end_type
+
+type: c+
+   ! c in guanidinium group
+   template: (>C (:N(-*)(-*)) (:N(-H)(-H)) (:N(-H)(-H)) )
+end_type
+
+type: c-
+   ! c in charged carboxylate
+   template: [>C[:O][:O](-*)]
+end_type
+
+type: c-
+   ! c in charged carboxylate
+   ! How do we indicate that the second O has nothing bonded to it ?
+   ! what makes it not match COOH ?
+   template: [>C[=O][-O](-*)]
+end_type
+
+type: ct
+   ! sp carbon   involved in a triple bond
+   template: (>C(#*))
+end_type
+
+type: na
+    ! sp3 nitrogen in amines
+    template: (>N (-*)(-*)(-*))
+    atom_test:1
+      hybridization:SP3
+    end_test
+end_type
+
+
+type: n+
+  ! sp3 nitrogen in protonated amines
+  template: (>N(-H)(-*)(-*)(-*))
+  atom_test:1
+    hybridization:SP3
+  end_test
+end_type
+
+type: n4
+  ! sp3 nitrogen with 4 substituents
+  template: (>N(-*)(-*)(-*)(-*))
+  atom_test:1
+    hybridization:SP3
+  end_test
+  atom_test:2
+    disallowed_elements:H
+  end_test
+  atom_test:3
+    disallowed_elements:H
+  end_test
+  atom_test:4
+    disallowed_elements:H
+  end_test
+  atom_test:5
+    disallowed_elements:H
+  end_test
+end_type
+
+type: nb
+    ! sp2 nitrogen in aromatic amines
+    template: (>N(~C)(-*)(-*))
+    atom_test: 1
+      hybridization: SP2
+      Aromaticity:NON_AROMATIC
+    end_test
+    atom_test: 2
+      hybridization: SP2
+      Aromaticity: AROMATIC
+    end_test
+end_type
+
+type: nb
+    ! sp2 nitrogen in aromatic amines
+    template: (>N(~C(:*)(:*))(-*)(-*))
+    atom_test: 1
+      hybridization: SP2
+      Aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      hybridization: SP2
+      Aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: n
+    ! generic sp2 nitrogen (in amids))
+    template: (>N(-*))
+    atom_test: 1
+      hybridization: SP2
+      aromaticity: NON_AROMATIC
+    end_test
+end_type
+
+type: n3m
+    ! sp3 nitrogen in 3- membered ring
+    template: (>N(-*)(-*)(-*))
+    atom_test: 1
+      hybridization: SP3
+      aromaticity: NON_AROMATIC
+      ring:PLANAR(3)
+    end_test
+end_type
+
+type: n4m
+    ! sp3 nitrogen in 4- membered ring
+    template: (>N(-*)(-*)(-*))
+    atom_test: 1
+      hybridization: SP3
+      aromaticity: NON_AROMATIC
+      ring:PLANAR(4)
+    end_test
+end_type
+
+type: n4m
+    ! sp3 nitrogen in 4- membered ring
+    template: (>N(-*)(-*)(-*))
+    atom_test: 1
+      hybridization: SP3
+      aromaticity: NON_AROMATIC
+      ring:NON_PLANAR(4)
+    end_test
+end_type
+
+type: n3n
+    ! sp2 nitrogen in 3- membered ring
+    template: (>N(~*)(-*)(-*))
+    atom_test: 1
+      hybridization: SP2
+      aromaticity: NON_AROMATIC
+      ring:PLANAR(3)
+    end_test
+end_type
+
+type: n4n
+    ! sp2 nitrogen in 3- membered ring
+    template: (>N(~*)(-*)(-*))
+    atom_test: 1
+      hybridization: SP2
+      aromaticity: NON_AROMATIC
+      ring:PLANAR(4)
+    end_test
+end_type
+
+type: n4n
+    ! sp2 itrogen in 4- membered ring
+    template: (>N(~*)(-*)(-*))
+    atom_test: 1
+      hybridization: SP2
+      aromaticity: NON_AROMATIC
+      ring:NON_PLANAR(4)
+    end_test
+end_type
+
+type: np
+  ! sp2 nitrogen in 5- or 6- membered ring 
+  ! not bonded to hydrogen
+  template: [>N(~*)(~*)]
+  atom_test:1
+    hybridization:SP2
+    aromaticity:AROMATIC
+  end_test
+atom_test:2
+    disallowed_elements:P H
+  end_test
+atom_test:3
+    disallowed_elements:P H
+  end_test
+end_type
+
+type: np
+  ! sp2 nitrogen in 5- or 6- membered ring 
+  ! not bonded to hydrogen
+  template: [>N(:*)(:*)]
+  atom_test:1
+    hybridization: SP2
+    aromaticity:NON_AROMATIC
+  end_test
+atom_test:2
+    hybridization: SP2
+    aromaticity:NON_AROMATIC
+    disallowed_elements:P H
+  end_test
+atom_test:3
+    hybridization: SP2
+    aromaticity:NON_AROMATIC
+    disallowed_elements:P H
+  end_test
+end_type
+
+type: npc
+  ! sp2 nitrogen in 5- or 6- membered ring 
+  ! bonded to a heavy atom
+  template: [>N(~*)(~*)(~*)]
+  atom_test:1
+    hybridization:SP2
+    aromaticity:AROMATIC
+  end_test
+atom_test:2
+    disallowed_elements:H
+  end_test
+atom_test:3
+    disallowed_elements:H
+  end_test
+atom_test:4
+    disallowed_elements:H
+  end_test
+end_type
+
+type: npc
+  ! sp2 nitrogen in 5- or 6- membered ring 
+  ! bonded to a heavy atom
+  template: [>N(:*)(:*)(~*)]
+  atom_test:1
+    hybridization: SP2
+    aromaticity:NON_AROMATIC
+  end_test
+atom_test:2
+    hybridization: SP2
+    aromaticity:NON_AROMATIC
+    disallowed_elements:H
+  end_test
+atom_test:3
+    hybridization: SP2
+    aromaticity:NON_AROMATIC
+    disallowed_elements:H
+  end_test
+atom_test:4
+    disallowed_elements:H
+  end_test
+end_type
+
+type: nh
+  ! sp2 nitrogen in 5-or 6-  membered ring
+  ! with  hydrogen attached
+  template: (>N(-H))
+  atom_test: 1
+    hybridization: SP2
+    aromaticity: AROMATIC
+   end_test
+end_type
+
+type: nh+
+  ! protonated  nitrogen in 6- membered ring 
+  ! with  hydrogen attached
+  template: (>N(-H))
+  atom_test: 1
+    hybridization: SP2
+    aromaticity: AROMATIC
+      ring:PLANAR(6)
+   end_test
+end_type
+
+type: nho
+  ! sp2 nitrogen in 6-  membered ring
+  ! next to a carbonyl group and with a hydrogen
+  ! attached
+  template: (>N(~C[=O])(-H))
+  atom_test: 1
+    hybridization: SP2
+    aromaticity: AROMATIC
+      ring:PLANAR(6)
+   end_test
+end_type
+
+type: nho
+  ! sp2 nitrogen in 6-  membered ring
+  ! next to a carbonyl group and with a hydrogen
+  ! attached
+  template: (>N(~C[:O])(-H))
+  atom_test: 1
+    hybridization: SP2
+    aromaticity: AROMATIC
+      ring:PLANAR(6)
+   end_test
+end_type
+
+
+type: n2
+    !sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
+    template: (>N(-H)(-H)(-C(=N(-*))(-N(-H)(-H))))
+    atom_test: 1
+	aromaticity: NON_AROMATIC
+	hybridization:SP2
+    end_test
+end_type
+
+type: n=2
+  ! sp2 nitrogen in neutral arginine (double bond)
+  template: (>N(=*))
+  atom_test: 1
+    hybridization:SP2
+    aromaticity:NON_AROMATIC
+  end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: [>N(=*)(-N(-*)(-*))]
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: [>N(=*)(-C(-*)(-*)(-*))]
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: [>N(=*)(-*)]
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: (>N(=*)(-N(-*)(-*))(-N(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: (>N(=*)(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: (>N(=*)(-C(-*)(-*)(-*))(-N(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: (>N(=*)(-*)(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+    atom_test:4
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: (>N(=*)(-*)(-N(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: n=
+    ! non aromatic end double bonded nitrogen
+    template: (>N(=*)(-*)(-C(-*)(-*)(-*)))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:2
+      disallowed_elements:O,S
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: n=
+    ! phosphazene nitrogen
+    template: [>N(:P)(:P)]
+end_type
+
+type: n=1
+    ! non aromatic, next to end doubly bonded carbon
+    template: (>N(=C(-*)(-N(-*)(-*))))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: n=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>N(=C(-N(-*)(-*))(-N(-*)(-*))))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: n=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>N(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: n=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>N(=C(-*)(-*))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+    atom_test:4
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: n=1
+    ! non aromatic, next to end doubly bonded carbon
+    template:(>N(=C(-C)(-*))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      hybridization:SP3
+    end_test
+    atom_test:4
+      disallowed_elements:N,C
+    end_test
+end_type
+	
+type: n=1
+    ! non aromatic, next to  end doubly bonded carbon
+    template:(>N(=C(-C)(-C))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      hybridization:SP3
+    end_test
+    atom_test:4
+      hybridization:SP3
+    end_test
+end_type
+
+
+type: n=1
+    ! non aromatic nitrogen doubly bonded to an end nitrogen
+    template: (>N(=N(-N(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: n=1
+    ! non aromatic nitrogen doubly bonded to an end nitrogen
+    template: (>N(=N(-C(-*)(-*)(-*)))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+type: n=1
+    ! non aromatic nitrogen doubly bonded to an end nitrogen
+    template: (>N(=N(-*))(-*))
+    atom_test:1
+        aromaticity:NON_AROMATIC
+    end_test
+    atom_test:3
+      disallowed_elements:N,C
+    end_test
+end_type
+
+type: n1
+    !sp2 nitrogen in charged arginine
+    template: (>N(-*)(-*)(=C(-N(-H)(-H))(-N(-H)(-H))))
+    atom_test:1
+	hybridization:SP2
+        aromaticity:NON_AROMATIC
+    end_test
+end_type
+
+
+type: ni
+   ! Nitrogen in charged imidazole ring
+   template:(>N(-H)(:C)(:C(:N(-H))))
+   atom_test:1
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+      ring:PLANAR(5)
+   end_test
+end_type
+
+type: ni
+   ! Nitrogen in charged imidazole ring
+   template:[>N(=C(-N(-C(=C))))(-H)(-C)]
+   atom_test:1
+      ring:PLANAR(5)
+   end_test
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+      ring:PLANAR(5)
+   end_test
+   atom_test:7
+      ring:PLANAR(5)
+   end_test
+end_type
+
+
+type: ni
+   ! Nitrogen in charged imidazole ring
+   template:(>N(-C(=C(-N(=C)(-H))))(-C)(-*))
+   atom_test:1
+      ring:PLANAR(5)
+   end_test
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+      ring:PLANAR(5)
+   end_test
+   atom_test:7
+      ring:PLANAR(5)
+   end_test
+end_type
+
+type:nt
+  ! sp nitrogen involved in a triple bond
+   template:(>N(#*))
+end_type
+
+type:nz
+  ! sp nitrogen in N2
+   template:[>N[#N]]
+end_type
+
+type:o
+   ! generic SP3 oxygen  in alcohol, ether,or  acid group
+   template (>O)
+   atom_test:1
+   end_test
+end_type
+
+type oh
+   ! oxygen bonded to hydrogen
+   template: (>O(-H)(-*))
+end_type
+
+type:oc
+   !  SP3 oxygen  in ether or acetals
+   template (>O(-C)(-C))
+   atom_test:1
+    aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:oe
+   !  SP3 oxygen  in ester 
+   template (>O(-C(=O))(-C))
+   atom_test:1
+    aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:oe
+   !  SP3 oxygen  in ester 
+   template (>O(:C[:O])(-C))
+   atom_test:1
+    aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:o3e
+   !  SP3 oxygen  in three membered ring
+   template (>O(-C)(-C))
+   atom_test:1
+     ring:PLANAR(3)
+     aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:o4e
+   ! SP3 oxygen  in non-planar four  membered ring
+   template (>O(-C)(-C))
+   atom_test:1
+     ring:NON_PLANAR(4)
+     aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:o4e
+   ! SP3 oxygen  in planar four memberedd ring
+   template (>O(-C)(-C))
+   atom_test:1
+     ring:PLANAR(4)
+     aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type: o=
+   ! oxygen double bonded to O, N,C,S,P 
+   template: (>O(=*))
+   atom_test:2
+      allowed_elements: O,N,C,S,P
+   end_test
+end_type
+
+type: o-
+   ! partial double oxygen bonded to something then bonded to 
+   ! another  partial double oxygen
+   template: [>O(:*[:O])]
+   atom_test:2
+      allowed_elements: C,P
+   end_test
+end_type
+
+type: o-
+   ! double bonded oxygen in charged carboxylate COO-
+   ! or charged phosphate POO-
+   template: [>O(=*[-O])]
+   atom_test:2
+      allowed_elements: C,P
+   end_test
+end_type
+
+type: o-
+   ! single bonded oxygen in charged carboxylate COO-
+   ! or charged phosphate POO-
+   template: [>O[-*[=O]]]
+   atom_test:2
+      allowed_elements: C,P
+   end_test
+end_type
+
+type: op
+   ! SP2 aromatic in 5 membered ring
+   template:(>O)
+   atom_test:1
+    hybridization: SP2
+    aromaticity:AROMATIC
+    ring:PLANAR(5)
+  end_test
+end_type
+
+type: op
+   ! SP2 aromatic in 5 membered ring
+   template:(>O(:*)(:*))
+   atom_test:1
+    hybridization:SP2
+    aromaticity:NON_AROMATIC
+    ring:PLANAR(5)
+  end_test
+end_type
+
+type: o*
+    !oxygen in water
+    template (>O(-H)(-H))
+end_type
+
+type:h
+  ! generic hydrogen 
+  template: (>H (-*) )
+  atom_test:2
+    allowed_elements:C,Si,H
+  end_test
+end_type
+
+type:hc
+  ! hydrogen bonded to carbon
+  template: (>H (-C) )
+end_type
+
+type:hs
+  ! hydrogen bonded to sulfur
+  template: (>H (-S) )
+end_type
+
+type:hsi
+  ! hydrogen bonded to silicon
+  template: (>H (-Si) )
+end_type
+
+type:hp
+  ! hydrogen bonded to phosphorus
+  template: (>H (-P) )
+end_type
+
+type:h*
+  ! hydrogen bonded to fluorine, nitrogen, Oxygen
+  template: (>H(-*))
+  atom_test:2
+    allowed_elements:O,N,F
+  end_test
+end_type
+
+type:ho
+  ! hydrogen bonded to oxygen
+  template: (>H(-O))
+end_type
+
+type: hi
+   ! Hydrogen in charged imidazole ring
+   template:(>H(-N(:C)(:C(:N(-*)))))
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+      ring:PLANAR(5)
+   end_test
+end_type
+
+type: hi
+   ! Hydrogen in charged imidazole ring
+   template:(>H(-N(=C(-N(-H)(-C(=C))))(-C)))
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:6
+      ring:PLANAR(5)
+   end_test
+   atom_test:7
+      ring:PLANAR(5)
+   end_test
+   atom_test:8
+      ring:PLANAR(5)
+   end_test
+end_type
+
+type: hi
+   ! Hydrogen in charged imidazole ring
+   template:(>H(-N(-C(=C(-N(=C)(-H))))(-C)))
+   atom_test:2
+      ring:PLANAR(5)
+   end_test
+   atom_test:3
+      ring:PLANAR(5)
+   end_test
+   atom_test:4
+      ring:PLANAR(5)
+   end_test
+   atom_test:5
+      ring:PLANAR(5)
+   end_test
+   atom_test:6
+      ring:PLANAR(5)
+   end_test
+   atom_test:8
+      ring:PLANAR(5)
+   end_test
+end_type
+
+type:hw
+  ! hydrogen in water
+  template: (>H(-O(-H)))
+end_type
+
+
+type:hn
+  ! hydrogen bonded to nitrogen
+  template: (>H (-N) )
+end_type
+
+type:h+
+  ! charged hydrogen in cations
+  template: (>H (-N(-*)(-*)(-*)) )
+end_type
+
+type:dw
+  ! deuterium in heivy water
+  template: (>D(-O(-D)))
+end_type
+
+
+type:s
+    ! sp3 sulfur
+    template: (>S)
+end_type
+
+type:sc
+  ! sp3 sulfur in methionines (C-S-C) group
+  template: (>S(-C)(-C))
+end_type
+
+type:s3e
+   ! sulfur  in three membered ring
+   template (>S(-C)(-C))
+   atom_test:1
+     ring:PLANAR(3)
+     aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:s4e
+   ! sulfur  in four  membered ring
+   template (>S(-C)(-C))
+   atom_test:1
+     ring:PLANAR(4)
+     aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:s4e
+   ! sulfur  in three membered ring
+   template (>S(-C)(-C))
+   atom_test:1
+     ring:NON_PLANAR(4)
+     aromaticity:NON_AROMATIC
+   end_test
+end_type
+
+type:s1
+  ! sp3 sulfur involved in (S-S) group of disulfides
+  template: (>S(-S))
+end_type
+
+type:sh
+  ! sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
+  template: (>S(-H)(-*))
+  atom_test:3
+    disallowed_elements:S
+  end_test
+end_type
+   
+type: sp
+    ! sulfur in an aromatic ring (e.g. thiophene)
+    template: (>S)
+    atom_test:1
+      aromaticity: AROMATIC
+      hybridization:SP2
+      ring: PLANAR(5)
+    end_test
+end_type
+
+type: sp
+    ! sulfur in an aromatic ring (e.g. thiophene)
+    template: (>S(:*)(:*))
+    atom_test:1
+      hybridization:SP2
+      aromaticity:NON_AROMATIC
+      ring: PLANAR(5)
+    end_test
+end_type
+
+type: s'
+   ! S in thioketone group
+   template: (>S(=*))
+   atom_test:2
+      allowed_elements: C,P,N,O
+   end_test
+end_type
+
+type: sf
+   ! S in sulfonate group
+   template: (>S(=O)(=O)(-*)(-*))
+    atom_test:1
+      hybridization:SP3
+      aromaticity:NON_AROMATIC
+    end_test
+  atom_test:4
+    disallowed_elements:S
+  end_test
+  atom_test:5
+    disallowed_elements:S
+  end_test
+end_type
+
+type: s-
+   ! partial double sulfur bonded to something then bonded to 
+   ! another  partial double oxygen or sulfur
+   template: [>S(:*[:*])]
+   atom_test:2
+      allowed_elements: C,P
+   end_test
+   atom_test:3
+     allowed_elements: O,S
+   end_test
+end_type
+
+type: s-
+   ! double bonded sulfur in charged phosphate PSS- or PSO-
+   template: [>S(=*[-*])]
+   atom_test:2
+      allowed_elements: C,P
+   end_test
+   atom_test:3
+     allowed_elements: O,S
+   end_test
+end_type
+
+type: s-
+   ! single bonded sulfur in charged phosfur  PSS- or PSO-
+   template: [>S[-*[=*]]]
+   atom_test:2
+      allowed_elements: C,P
+   end_test
+   atom_test:3
+     allowed_elements: O,S
+   end_test
+end_type
+
+
+type: ca+
+  ! calcium ion
+  template: [>Ca]
+end_type
+
+type: f
+  !fluorine  atom
+  template: (>F (-*))
+end_type
+
+type: cl
+  !chlorine atom 
+  template: (>Cl (-*))
+end_type
+
+type: Cl
+  !chlorine ion
+  template: [>Cl]
+end_type
+
+type: br
+  !bromine atom 
+  template: (>Br (-*))
+end_type
+
+type: Br
+  !bromine ion
+  template: [>Br]
+end_type
+
+type: i
+  !iodine atom
+  template: (>I (-*))
+end_type
+
+type: p
+   ! General phosphorous atom
+   template: (>P)
+end_type
+
+type: p=
+   ! phopsphorous with double bond
+   template: [>P (=*) (-*) (-*) (-*)]
+   atom_test: 2
+     allowed_elements: O,S,N
+   end_test
+end_type
+
+type: p=
+   ! phopsphorous with double bond
+   template: [>P (:N) (:N) (-*) (-*)]
+end_type
+
+type: si
+  !silicon atom
+  template: (>Si)
+end_type
+
+!
+! THE FOLLOWING DEFINITIONS ARE TAKEN FROM PFF
+!
+
+type: o_1
+   ! carbonyl oxygen
+   template: (>O (=C(~*)(~*)) )
+end_type
+
+type: oo 
+   ! carbonyl oxygen of carbonates
+   template: (>O (=C(-O)(-O)) )
+end_type
+
+type: o_2 
+   ! ester oxygen 
+   template: (>O (-C (=O)) (-*))
+   atom_test: 4
+       allowed_elements: C, H
+   end_test
+end_type
+
+type: oz 
+   ! ester oxygen in carbonate
+   template: (>O (-C (=O)(-O)) (-*))
+   atom_test: 5
+       allowed_elements: C, H
+   end_test
+end_type
+
+type:c_0
+    ! aldehydes and ketones carbonyl carbon
+    template: (>C (=O) (-*) (-*))
+    atom_test:1
+        hybridization:sp2
+    end_test
+    atom_test:2
+      allowed_elements: O,S
+    end_test
+    atom_test:3
+        allowed_elements: C, H 
+    end_test
+    atom_test:4
+        allowed_elements: C, H
+    end_test
+end_type
+
+type:c_1
+    ! amide, acid and ester carbonyl carbon
+    template: (>C (=O) (~*) (~*))
+    atom_test:1
+        hybridization:sp2
+    end_test
+    atom_test:2
+      allowed_elements: O,S
+    end_test
+    atom_test:3
+        allowed_elements: C, H
+    end_test
+    atom_test:4
+        allowed_elements: O, N
+    end_test
+end_type
+
+type:c_2
+    ! carbamate, urea carbonyl carbon
+    template: (>C (=O) (~*) (~*))
+    atom_test:1
+        hybridization:sp2
+    end_test
+    atom_test:3
+        allowed_elements: N
+    end_test
+    atom_test:4
+        allowed_elements: O, N
+    end_test
+end_type
+
+type:cz 
+    ! carbonate carbonyl carbon
+    template: (>C (=O) (-O) (-O))
+    atom_test:1
+        hybridization:sp2
+    end_test
+end_type
+
+type: n_2
+   ! nitrogen in carbamate
+   template: (>N (~C(=O)) (-H) (~*))
+   atom_test: 1
+     aromaticity:NON_AROMATIC
+   end_test
+   atom_test: 5
+       allowed_elements: C, H
+   end_test
+end_type
+
+type:hn2
+  ! hydrogen bonded to nitrogen
+  template: (>H (-N (~C(=O)(-*)) (~*)))
+  atom_test: 2
+     aromaticity:NON_AROMATIC
+  end_test
+  atom_test: 5
+      allowed_elements: O, N, C, H
+  end_test
+  atom_test: 6
+      allowed_elements: C, H
+  end_test
+end_type
+
+type:ho2
+  ! hydroxyl hydrogen
+  template: (>H (-O (-C(=O)) ) )
+end_type
+
+type: osi
+   ! oxygen in siloxane
+   template: (>O (-Si) (-*) )
+   atom_test: 3
+       allowed_elements: Si, H 
+   end_test
+end_type
+
+type: sio
+   ! siloxane silicon
+   template: (>SI (-O) (-*) (-*) (-*) )
+   atom_test: 3
+       allowed_elements: O, C, H
+   end_test
+   atom_test: 4
+       allowed_elements: O, C, H
+   end_test
+   atom_test: 5
+       allowed_elements: O, C, H
+   end_test
+end_type
+
+type: he
+  ! Helium    
+  template: (>He)
+end_type
+
+type: ne
+  ! Neon atom
+  template: (>Ne)
+end_type
+
+type: ar
+  ! Argon atom
+  template: (>Ar)
+end_type
+
+type: kr
+  ! Krypton atom
+  template: (>Kr)
+end_type
+
+type: xe
+  ! Xenon atom
+  template: (>Xe)
+end_type
+
+type: sz
+  ! silicon atom in zeolites (SiO4 tetrahedron)
+  template: (>Si(-O)(-O)(-O)(-O))
+end_type
+
+type: az
+  ! aluminium atom in zeolites (AlO4 tetrahedron)
+  template: (>Al(-O)(-O)(-O)(-O))
+end_type
+
+type:ob
+  ! oxygen in a Al-(OH)-Si bridge
+  template: [>O(-Al)(-Si)(-H)]
+end_type
+
+type:oas
+  ! oxygen in an Al-O-Si bridge
+  template: [>O(-Al)(-Si)]
+end_type
+
+type:oss
+  ! oxygen in a Si-O-Si bridge
+  template: [>O(-Si(-O)(-O)(-O))(-Si(-O)(-O)(-O))]
+end_type
+
+type:osh
+  ! oxygen in silanol groups
+  template: [>O(-Si(-O)(-O)(-O))(-H)]
+end_type
+
+type:oah
+  ! oxygen in AlOH groups
+  template: [>O(-Al)(-H)]
+end_type
+
+type:hos
+  ! hydrogen in silanol groups
+  template: (>H [-O(-Si(-O)(-O)(-O))] )
+end_type
+
+type:hoa
+  ! hydrogen in AlOH groups
+  template: (>H [-O(-Al)] )
+end_type
+
+type:hb
+  ! hydrogen in bridging OH groups
+  template: (>H [-O(-Al)(-Si)] )
+end_type
+
+type: Al
+  ! Aluminium Metal
+  template: (>Al)
+end_type
+
+type: Na
+  ! Sodium Metal
+  template: (>Na)
+end_type
+
+type: Pt
+  ! Platinum Metal
+  template: (>Pt)
+end_type
+
+type: Pd
+  ! Palladium Metal
+  template: (>Pd)
+end_type
+
+type: Au
+  ! Gold Metal
+  template: (>Au)
+end_type
+
+type: Ag
+  ! Silver Metal
+  template: (>Ag)
+end_type
+
+type: Sn
+  ! Tin Metal
+  template: (>Sn)
+end_type
+
+type: K 
+  ! Potassium Metal
+  template: (>K)
+end_type
+
+type: Li
+  ! Lithium Metal
+  template: (>Li)
+end_type
+
+type: Mo
+  ! Molybdenum Metal
+  template: (>Mo)
+end_type
+
+type: Fe
+  ! Iron Metal
+  template: (>Fe)
+end_type
+
+type: W
+  ! Tungsten Metal
+  template: (>W)
+end_type
+
+type: Ni
+  ! Nickel Metal
+  template: (>Ni)
+end_type
+
+type: Cr
+  ! Chromium Metal
+  template: (>Cr)
+end_type
+
+type: Cu
+  ! Copper Metal
+  template: (>Cu)
+end_type
+
+type: Pb
+  ! Lead Metal
+  template: (>Pb)
+end_type
+
+
+precedence:
+(?
+  (h(hsi)(hc)) 
+  (hs)
+  (hp)
+  (h*(ho(hw)(ho2)(hos)(hoa)(hb))(hn(hn2)(h+(hi))(hi))) 
+  (cp(c5(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(cs(c_0)(c_1)(c_2)(cz)))(c_0)(c_1)(c_2)(cz)(c-))
+  (c=2(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(c-) (cr(c+))) (cr(c+)) (c+)
+  (c=2(c=1(c=(cr(c+))))(c=(cr(c+)))(cr(c+)))
+  (c_0)(c_1)(c_2)(cz)(c-)(ct)(ci)
+  (c(c1(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
+  (c(c2(c_a(cg(c3m(c3h))(c4m(c3m)(c4h(c3h)))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
+  (c(c3)(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))) 
+  (o(osi(oss)(osi(osh)))(oas)(oh(o_2(oz))(o*)(osi(ob))(osi(oss)(osh(osi)))(oas)(oah))(oc(oe(o_2(oz)))(o3e)(o4e))(oe(o_2(oz)))(o3e)(o4e)(op)(o=(o-)(o_1(oo)))(o-))(o3e)(o4e)(op)(o=(o-))(o-)(oh(o_2(oz))) 
+  (na(n+)(n4)(n3m)(n4m)) (n(n3n)(n4n)(nb(n_2)(n3n)(n4n))) (nb(n_2)(n3n)(n4n))
+  (np) (nh(ni)(nh+(nho))) (n2) (ni) (nt(nz)) (na(npc)) (npc) (n(npc))
+  (n(np(ni))(nh(ni)(nh+(nho)))(ni)(n2)(nb(n_2)(np(ni))(nh(ni)(nh+(nho)))(ni)))
+  (n=2(n=1(n=(n1)))(n=(n1))(n1))(n1)
+  (n(n_2)(n=2(n=1(n=(n1)))(n=(n1)))(n1))(n1)
+  (n=)
+  (s(sc(s'(sf))(sp)(s3e)(s4e)(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e)))(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e))(s'(sf))(sp))
+  (p(p=))
+  (si(sio(sz)))
+  (ca+)
+  (f)
+  (cl)(Cl)
+  (br)(Br)
+  (i)
+  (he)
+  (ne)
+  (ar)
+  (kr)
+  (xe)
+  (lp)
+  (dw)
+  (Al(az))
+  (Na)
+  (Pt)
+  (Pd)
+  (Au)
+  (Ag)
+  (Sn)
+  (K)
+  (Li)
+  (Mo)
+  (Fe)
+  (W)
+  (Ni)
+  (Cr)
+  (Cu)
+  (Pb)
+)
+end_precedence
+
diff --git a/tools/msi2lmp/src/CheckLists.c b/tools/msi2lmp/src/CheckLists.c
new file mode 100644
index 0000000000..d6b60b39ae
--- /dev/null
+++ b/tools/msi2lmp/src/CheckLists.c
@@ -0,0 +1,39 @@
+#include "msi2lmp.h"
+
+void CheckLists() {
+  int i;
+
+  for (i=0; i < total_no_bonds; i++) {
+    if ((atoms[bonds[i].members[0]].type != bondtypes[bonds[i].type].types[0])
+        || (atoms[bonds[i].members[1]].type != bondtypes[bonds[i].type].types[1])) {
+      fprintf(stderr,"Warning atom types in bond %d are inconsistent with bond type %d\n",i,bonds[i].type);
+    }
+  }
+
+  for (i=0; i < total_no_angles;i++) {
+    if ((atoms[angles[i].members[0]].type != angletypes[angles[i].type].types[0])
+        || (atoms[angles[i].members[1]].type != angletypes[angles[i].type].types[1])
+        || (atoms[angles[i].members[2]].type != angletypes[angles[i].type].types[2])) {
+      fprintf(stderr,"Warning atom types in angle %d are inconsistent with angle type %d\n", i,angles[i].type);
+    }
+  }
+
+  for (i=0; i < total_no_dihedrals; i++) {
+    if ((atoms[dihedrals[i].members[0]].type != dihedraltypes[dihedrals[i].type].types[0])
+        || (atoms[dihedrals[i].members[1]].type != dihedraltypes[dihedrals[i].type].types[1])
+        || (atoms[dihedrals[i].members[2]].type != dihedraltypes[dihedrals[i].type].types[2])
+        || (atoms[dihedrals[i].members[3]].type != dihedraltypes[dihedrals[i].type].types[3])) {
+      fprintf(stderr,"Warning atom types in dihedral %d are inconsistent with dihedral type %d\n",i,dihedrals[i].type);
+    }
+  }
+
+  for (i=0; i < total_no_oops; i++) {
+
+    if ((atoms[oops[i].members[0]].type != ooptypes[oops[i].type].types[0])
+        || (atoms[oops[i].members[1]].type != ooptypes[oops[i].type].types[1])
+        || (atoms[oops[i].members[2]].type != ooptypes[oops[i].type].types[2])
+        || (atoms[oops[i].members[3]].type != ooptypes[oops[i].type].types[3])) {
+      fprintf(stderr,"Warning atom types in oop %d are inconsistent with oop type %d\n",i,oops[i].type);
+    }
+  }
+}
diff --git a/tools/msi2lmp/src/Forcefield.h b/tools/msi2lmp/src/Forcefield.h
new file mode 100644
index 0000000000..d6ce024f8e
--- /dev/null
+++ b/tools/msi2lmp/src/Forcefield.h
@@ -0,0 +1,34 @@
+/******************************
+*
+*   This is the header file for the routine that reads the forcefield file
+*   into memory in order to speed up searching.
+*
+*   It defines the data structures used to store the force field in memory
+*/
+
+#define MAX_NO_MEMS 5
+#define MAX_NO_PARAMS 8
+
+struct FrcFieldData {
+  float  ver;                /* Version number of forcefield entry */
+  int    ref;                /* Reference within forcefield */
+  char   ff_types[MAX_NO_MEMS][5];
+  double ff_param[MAX_NO_PARAMS];
+};
+
+struct FrcFieldItem {
+  char keyword[25];
+  int  number_of_members;    /* number of members of item */
+  int  number_of_parameters; /* number of parameters of item */
+  int  entries;              /* number of entries in item list */
+  struct FrcFieldData *data; /* contains all eqiuv and param data */
+};
+
+extern struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw,ff_bond, ff_ang, ff_tor, ff_oop,
+  ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
+
+/* prototypes */
+extern void InitializeItems(void);
+extern void SearchAndFill(struct FrcFieldItem *item);
+
+
diff --git a/tools/msi2lmp/src/GetParameters.c b/tools/msi2lmp/src/GetParameters.c
new file mode 100644
index 0000000000..a0729ea22c
--- /dev/null
+++ b/tools/msi2lmp/src/GetParameters.c
@@ -0,0 +1,1314 @@
+
+#include "msi2lmp.h"
+#include "Forcefield.h"
+
+#include 
+#include 
+#include 
+
+static int find_improper_body_data(char [][5],struct FrcFieldItem,int *);
+static void rearrange_improper(int,int);
+static int find_trigonal_body_data(char [][5],struct FrcFieldItem);
+static int find_angleangle_data(char [][5],struct FrcFieldItem,int[]);
+static int find_match(int, char [][5],struct FrcFieldItem,int *);
+static int match_types(int,int,char [][5],char [][5],int *);
+static double get_r0(int,int);
+static double get_t0(int,int,int);
+static int quo_cp();
+static void get_equivs(int,char [][5],char[][5]);
+static int find_equiv_type(char[]);
+
+static void condexit(int val)
+{
+    if (iflag == 0) exit(val);
+}
+
+/**********************************************************************/
+/*                                                                    */
+/*  GetParameters is a long routine for searching the forcefield      */
+/*  parameters (read in by ReadFrcFile) for parameters corresponding  */
+/*  to the different internal coordinate types derived by MakeLists   */
+/*                                                                    */
+/**********************************************************************/
+
+void GetParameters(int Forcefield)
+{
+  int i,j,k,backwards,cp_type,rearrange;
+  int kloc[3],multiplicity;
+  char potential_types[4][5];
+  char equiv_types[4][5];
+  double rab,rbc,rcd,tabc,tbcd,tabd,tcbd;
+
+  if (pflag > 1) fprintf(stderr," Trying Atom Equivalences if needed\n");
+
+  /**********************************************************************/
+  /*                                                                    */
+  /*   Find masses  of atom types                                       */
+  /*                                                                    */
+  /**********************************************************************/
+
+  for (i=0; i < no_atom_types; i++) {
+    backwards = -1;
+    strncpy(potential_types[0],atomtypes[i].potential,5);
+    k = find_match(1,potential_types,ff_atomtypes,&backwards);
+    if (k < 0) {
+      printf(" Unable to find mass for %s\n",atomtypes[i].potential);
+      condexit(10);
+    } else {
+      atomtypes[i].mass = ff_atomtypes.data[k].ff_param[0];
+    }
+  }
+
+  /**********************************************************************/
+  /*                                                                    */
+  /*   Find VDW parameters for atom types                               */
+  /*                                                                    */
+  /**********************************************************************/
+
+  for (i=0; i < no_atom_types; i++) {
+    backwards = 0;
+    for (j=0; j < 2; j++) atomtypes[i].params[j] = 0.0;
+    strncpy(potential_types[0],atomtypes[i].potential,5);
+    k = find_match(1,potential_types,ff_vdw,&backwards);
+    if (k < 0) {
+      get_equivs(1,potential_types,equiv_types);
+
+      if (pflag > 2) printf("Using equivalences for VDW %s -> %s\n",
+                            potential_types[0],equiv_types[0]);
+
+      k = find_match(1,equiv_types,ff_vdw,&backwards);
+    }
+    if (k < 0) {
+      printf(" Unable to find vdw data for %s\n",atomtypes[i].potential);
+      condexit(11);
+    } else {
+      if (Forcefield == 1) {
+        if((ff_vdw.data[k].ff_param[0] != 0.0 ) &&
+           (ff_vdw.data[k].ff_param[1] != 0.0)) {
+          atomtypes[i].params[0] =
+            (ff_vdw.data[k].ff_param[1]*
+             ff_vdw.data[k].ff_param[1])/(4.0*ff_vdw.data[k].ff_param[0]);
+          atomtypes[i].params[1] = pow((ff_vdw.data[k].ff_param[0]/
+                                        ff_vdw.data[k].ff_param[1]),
+                                       (1.0/6.0));
+        }
+      } else {
+        atomtypes[i].params[0] = ff_vdw.data[k].ff_param[1];
+        atomtypes[i].params[1] = ff_vdw.data[k].ff_param[0];
+      }
+    }
+  }
+
+  if (pflag > 2) {
+    printf("\n Atom Types, Masses and VDW Parameters\n");
+    for (i=0; i < no_atom_types; i++) {
+      printf(" %3s %8.4f %8.4f %8.4f\n",
+             atomtypes[i].potential,atomtypes[i].mass, atomtypes[i].params[0],atomtypes[i].params[1]);
+    }
+  }
+
+  /**********************************************************************/
+  /*                                                                    */
+  /*   Find parameters for bond types                                   */
+  /*                                                                    */
+  /**********************************************************************/
+
+  for (i=0; i < no_bond_types; i++) {
+    backwards = 0;
+    for (j=0; j < 4; j++) bondtypes[i].params[j] = 0.0;
+    for (j=0; j < 2; j++)
+      strncpy(potential_types[j],
+              atomtypes[bondtypes[i].types[j]].potential,5);
+    k = find_match(2,potential_types,ff_bond,&backwards);
+    if (k < 0) {
+      get_equivs(2,potential_types,equiv_types);
+
+      if (pflag > 2) {
+        printf("Using equivalences for bond %s %s -> %s %s\n",
+               potential_types[0],potential_types[1],
+               equiv_types[0],equiv_types[1]);
+      }
+      k = find_match(2,equiv_types,ff_bond,&backwards);
+    }
+    if (k < 0) {
+      printf(" Unable to find bond data for %s %s\n",
+             potential_types[0],potential_types[1]);
+      condexit(12);
+    } else {
+      if (Forcefield == 1) {
+        bondtypes[i].params[0] = ff_bond.data[k].ff_param[1];
+        bondtypes[i].params[1] = ff_bond.data[k].ff_param[0];
+      } else {
+        for (j=0; j < 4; j++)
+          bondtypes[i].params[j] = ff_bond.data[k].ff_param[j];
+      }
+    }
+  }
+
+  if (pflag > 2) {
+    printf("\n Bond Types and  Parameters\n");
+    for (i=0; i < no_bond_types; i++) {
+      for (j=0; j < 2; j++)
+        printf("%-3s",atomtypes[bondtypes[i].types[j]].potential);
+      for (j=0; j < 4; j++)
+        printf(" %8.4f",bondtypes[i].params[j]);
+      printf("\n");
+    }
+  }
+
+
+  /**********************************************************************/
+  /*                                                                    */
+  /*   Find parameters for angle types including bondbond,              */
+  /*   and bondangle parameters if Class II                             */
+  /*                                                                    */
+  /*   Each of the cross terms are searched separately even though      */
+  /*   they share a given angle type. This allows parameters to be      */
+  /*   in different order in the forcefield for each cross term or      */
+  /*   maybe not even there.                                            */
+  /*                                                                    */
+  /**********************************************************************/
+  for (i=0; i < no_angle_types; i++) {
+    backwards = 0;
+    for (j=0; j < 4; j++) angletypes[i].params[j] = 0.0;
+    for (j=0; j < 3; j++)
+      strncpy(potential_types[j],atomtypes[angletypes[i].types[j]].potential,5);
+    k = find_match(3,potential_types,ff_ang,&backwards);
+    if (k < 0) {
+      get_equivs(3,potential_types,equiv_types);
+      if (pflag > 2) {
+        printf("Using equivalences for angle %s %s %s -> %s %s %s\n",
+               potential_types[0],potential_types[1],
+               potential_types[2],
+               equiv_types[0],equiv_types[1],
+               equiv_types[2]);
+      }
+      k = find_match(3,equiv_types,ff_ang,&backwards);
+    }
+    if (k < 0) {
+      printf(" Unable to find angle data for %s %s %s\n",
+             potential_types[0],potential_types[1],potential_types[2]);
+      condexit(13);
+    } else {
+      if (Forcefield == 1) {
+        angletypes[i].params[0] = ff_ang.data[k].ff_param[1];
+        angletypes[i].params[1] = ff_ang.data[k].ff_param[0];
+      } else {
+        for (j=0; j < 4; j++)
+          angletypes[i].params[j] = ff_ang.data[k].ff_param[j];
+      }
+    }
+    if (Forcefield > 1) {
+      get_equivs(3,potential_types,equiv_types);
+      if (pflag > 2) {
+        printf("Using equivalences for 3 body cross terms %s %s %s -> %s %s %s\n",
+               potential_types[0],potential_types[1],potential_types[2],
+               equiv_types[0],equiv_types[1],equiv_types[2]);
+      }
+      for (j=0; j < 3; j++) angletypes[i].bondbond_cross_term[j] = 0.0;
+      for (j=0; j < 4; j++) angletypes[i].bondangle_cross_term[j] = 0.0;
+
+      rab = get_r0(angletypes[i].types[0],angletypes[i].types[1]);
+      rbc = get_r0(angletypes[i].types[1],angletypes[i].types[2]);
+
+      angletypes[i].bondbond_cross_term[1] = rab;
+      angletypes[i].bondbond_cross_term[2] = rbc;
+      angletypes[i].bondangle_cross_term[2] = rab;
+      angletypes[i].bondangle_cross_term[3] = rbc;
+
+      k = find_match(3,potential_types,ff_bonbon,&backwards);
+      if (k < 0) {
+        k = find_match(3,equiv_types,ff_bonbon,&backwards);
+      }
+      if (k < 0) {
+        printf(" Unable to find bondbond data for %s %s %s\n",
+               potential_types[0],potential_types[1],potential_types[2]);
+        condexit(14);
+      } else {
+        angletypes[i].bondbond_cross_term[0] = ff_bonbon.data[k].ff_param[0];
+      }
+      k = find_match(3,potential_types,ff_bonang,&backwards);
+      if (k < 0) {
+        k = find_match(3,equiv_types,ff_bonang,&backwards);
+      }
+      if (k < 0) {
+        printf(" Unable to find bondangle data for %s %s %s\n",
+               potential_types[0],potential_types[1],potential_types[2]);
+        condexit(15);
+      } else {
+        if (backwards) {
+          angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[1];
+          angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[0];
+        } else {
+          angletypes[i].bondangle_cross_term[0] = ff_bonang.data[k].ff_param[0];
+          angletypes[i].bondangle_cross_term[1] = ff_bonang.data[k].ff_param[1];
+        }
+      }
+    }
+  }
+
+  if (pflag > 2) {
+    printf("\n Angle Types and Parameters\n");
+    for (i=0; i < no_angle_types; i++) {
+      for (j=0; j < 3; j++)
+        printf(" %-3s", atomtypes[angletypes[i].types[j]].potential);
+      for (j=0; j < 4; j++) printf(" %8.4f",angletypes[i].params[j]);
+      printf("\n");
+    }
+
+    if (forcefield > 1) {
+      printf("\n BondBond Types and  Parameters\n");
+      for (i=0; i < no_angle_types; i++) {
+        for (j=0; j < 3; j++)
+          printf("%-3s",atomtypes[angletypes[i].types[j]].potential);
+        for (j=0; j < 3; j++)
+          printf(" %8.4f",angletypes[i].bondbond_cross_term[j]);
+        printf("\n");
+      }
+      printf("\n BondAngle Types and  Parameters\n");
+      for (i=0; i < no_angle_types; i++) {
+        for (j=0; j < 3; j++)
+          printf("%-3s",atomtypes[angletypes[i].types[j]].potential);
+        for (j=0; j < 4; j++)
+          printf(" %8.4f",angletypes[i].bondangle_cross_term[j]);
+        printf("\n");
+      }
+    }
+  }
+
+  /**********************************************************************/
+  /*                                                                    */
+  /*   Find parameters for dihedral types including endbonddihedral,    */
+  /*   midbonddihedral, angledihedral, angleangledihedral and           */
+  /*   bondbond13 parameters if Class II                                */
+  /*                                                                    */
+  /*   Each of the cross terms are searched separately even though      */
+  /*   they share a given dihedral type. This allows parameters to be   */
+  /*   in different order in the forcefield for each cross term or      */
+  /*   maybe not even there.                                            */
+  /*                                                                    */
+  /**********************************************************************/
+
+  for (i=0; i < no_dihedral_types; i++) {
+    for (j=0; j < 6; j++)
+      dihedraltypes[i].params[j] = 0.0;
+    for (j=0; j < 4; j++)
+      strncpy(potential_types[j],
+              atomtypes[dihedraltypes[i].types[j]].potential,5);
+    backwards = 0;
+    k = find_match(4,potential_types,ff_tor,&backwards);
+
+    if (k < 0) {
+      get_equivs(4,potential_types,equiv_types);
+
+      if (pflag > 2) {
+        printf("Using equivalences for dihedral %s %s %s %s -> %s %s %s %s\n",
+               potential_types[0],potential_types[1],
+               potential_types[2],potential_types[3],
+               equiv_types[0],equiv_types[1],
+               equiv_types[2],equiv_types[3]);
+      }
+      k = find_match(4,equiv_types,ff_tor,&backwards);
+    }
+    if (k < 0) {
+      printf(" Unable to find torsion data for %s %s %s %s\n",
+             potential_types[0],
+             potential_types[1],
+             potential_types[2],
+             potential_types[3]);
+      condexit(16);
+    } else {
+      if (Forcefield == 1) {
+        multiplicity = 1;
+        if (ff_tor.data[k].ff_types[0][0] == '*')
+          multiplicity =
+            atomtypes[dihedraltypes[i].types[1]].no_connect-1;
+        if (ff_tor.data[k].ff_types[3][0] == '*')
+          multiplicity *=
+            atomtypes[dihedraltypes[i].types[2]].no_connect-1;
+
+        dihedraltypes[i].params[0] = ff_tor.data[k].ff_param[0]/(double) multiplicity;
+        if (ff_tor.data[k].ff_param[2] == 0.0)
+          dihedraltypes[i].params[1] = 1.0;
+        else if (ff_tor.data[k].ff_param[2] == 180.0)
+          dihedraltypes[i].params[1] = -1.0;
+        else {
+          printf("Non planar phi0 for %s %s %s %s\n",
+                 potential_types[0],potential_types[1],
+                 potential_types[2],potential_types[3]);
+          dihedraltypes[i].params[1] = 0.0;
+        }
+        dihedraltypes[i].params[2] = ff_tor.data[k].ff_param[1];
+      }
+      else {
+        for (j=0; j < 6; j++)
+          dihedraltypes[i].params[j] = ff_tor.data[k].ff_param[j];
+      }
+    }
+
+    if (Forcefield > 1) {
+      get_equivs(4,potential_types,equiv_types);
+      if (pflag > 2) {
+        printf("Using equivalences for linear 4 body cross terms  %s %s %s %s -> %s %s %s %s\n",
+               potential_types[0],potential_types[1],
+               potential_types[2],potential_types[3],
+               equiv_types[0],equiv_types[1],
+               equiv_types[2],equiv_types[3]);
+      }
+
+      for (j=0; j < 8; j++)
+        dihedraltypes[i].endbonddihedral_cross_term[j] = 0.0;
+      for (j=0; j < 4; j++)
+        dihedraltypes[i].midbonddihedral_cross_term[j] = 0.0;
+      for (j=0; j < 8; j++)
+        dihedraltypes[i].angledihedral_cross_term[j] = 0.0;
+      for (j=0; j < 3; j++)
+        dihedraltypes[i].angleangledihedral_cross_term[j] = 0.0;
+      for (j=0; j < 3; j++)
+        dihedraltypes[i].bond13_cross_term[j] = 0.0;
+
+      rab = get_r0(dihedraltypes[i].types[0],dihedraltypes[i].types[1]);
+      rbc = get_r0(dihedraltypes[i].types[1],dihedraltypes[i].types[2]);
+      rcd = get_r0(dihedraltypes[i].types[2],dihedraltypes[i].types[3]);
+      tabc = get_t0(dihedraltypes[i].types[0],
+                    dihedraltypes[i].types[1],
+                    dihedraltypes[i].types[2]);
+
+      tbcd = get_t0(dihedraltypes[i].types[1],
+                    dihedraltypes[i].types[2],
+                    dihedraltypes[i].types[3]);
+
+      dihedraltypes[i].endbonddihedral_cross_term[6] = rab;
+      dihedraltypes[i].endbonddihedral_cross_term[7] = rcd;
+      dihedraltypes[i].midbonddihedral_cross_term[3] = rbc;
+      dihedraltypes[i].angledihedral_cross_term[6] = tabc;
+      dihedraltypes[i].angledihedral_cross_term[7] = tbcd;
+      dihedraltypes[i].angleangledihedral_cross_term[1] = tabc;
+      dihedraltypes[i].angleangledihedral_cross_term[2] = tbcd;
+      dihedraltypes[i].bond13_cross_term[1] = rab;
+      dihedraltypes[i].bond13_cross_term[2] = rcd;
+
+      backwards = 0;
+      k = find_match(4,potential_types,ff_endbontor,&backwards);
+      if (k < 0) {
+        k = find_match(4,equiv_types,ff_endbontor,&backwards);
+      }
+      if (k < 0) {
+        printf(" Unable to find endbonddihedral data for %s %s %s %s\n",
+               potential_types[0],potential_types[1],
+               potential_types[2],potential_types[3]);
+        condexit(17);
+      } else {
+        if (backwards) {
+          dihedraltypes[i].endbonddihedral_cross_term[0] =
+            ff_endbontor.data[k].ff_param[3];
+          dihedraltypes[i].endbonddihedral_cross_term[1] =
+            ff_endbontor.data[k].ff_param[4];
+          dihedraltypes[i].endbonddihedral_cross_term[2] =
+            ff_endbontor.data[k].ff_param[5];
+          dihedraltypes[i].endbonddihedral_cross_term[3] =
+            ff_endbontor.data[k].ff_param[0];
+          dihedraltypes[i].endbonddihedral_cross_term[4] =
+            ff_endbontor.data[k].ff_param[1];
+          dihedraltypes[i].endbonddihedral_cross_term[5] =
+            ff_endbontor.data[k].ff_param[2];
+        }
+        else {
+          dihedraltypes[i].endbonddihedral_cross_term[0] =
+            ff_endbontor.data[k].ff_param[0];
+          dihedraltypes[i].endbonddihedral_cross_term[1] =
+            ff_endbontor.data[k].ff_param[1];
+          dihedraltypes[i].endbonddihedral_cross_term[2] =
+            ff_endbontor.data[k].ff_param[2];
+          dihedraltypes[i].endbonddihedral_cross_term[3] =
+            ff_endbontor.data[k].ff_param[3];
+          dihedraltypes[i].endbonddihedral_cross_term[4] =
+            ff_endbontor.data[k].ff_param[4];
+          dihedraltypes[i].endbonddihedral_cross_term[5] =
+            ff_endbontor.data[k].ff_param[5];
+        }
+      }
+      backwards = 0;
+      k = find_match(4,potential_types,ff_midbontor,&backwards);
+      if (k < 0) {
+        k = find_match(4,equiv_types,ff_midbontor,&backwards);
+      }
+      if (k < 0) {
+        printf(" Unable to find midbonddihedral data for %s %s %s %s\n",
+               potential_types[0],potential_types[1],
+               potential_types[2],potential_types[3]);
+        condexit(18);
+      } else {
+        dihedraltypes[i].midbonddihedral_cross_term[0] =
+          ff_midbontor.data[k].ff_param[0];
+        dihedraltypes[i].midbonddihedral_cross_term[1] =
+          ff_midbontor.data[k].ff_param[1];
+        dihedraltypes[i].midbonddihedral_cross_term[2] =
+          ff_midbontor.data[k].ff_param[2];
+      }
+
+      backwards = 0;
+      k = find_match(4,potential_types,ff_angtor,&backwards);
+      if (k < 0) {
+        k = find_match(4,equiv_types,ff_angtor,&backwards);
+      }
+      if (k < 0) {
+        printf(" Unable to find angledihedral data for %s %s %s %s\n",
+               potential_types[0],potential_types[1],
+               potential_types[2],potential_types[3]);
+        condexit(19);
+      } else {
+        if (backwards) {
+          dihedraltypes[i].angledihedral_cross_term[0] =
+            ff_angtor.data[k].ff_param[3];
+          dihedraltypes[i].angledihedral_cross_term[1] =
+            ff_angtor.data[k].ff_param[4];
+          dihedraltypes[i].angledihedral_cross_term[2] =
+            ff_angtor.data[k].ff_param[5];
+          dihedraltypes[i].angledihedral_cross_term[3] =
+            ff_angtor.data[k].ff_param[0];
+          dihedraltypes[i].angledihedral_cross_term[4] =
+            ff_angtor.data[k].ff_param[1];
+          dihedraltypes[i].angledihedral_cross_term[5] =
+            ff_angtor.data[k].ff_param[2];
+        }
+        else {
+          dihedraltypes[i].angledihedral_cross_term[0] =
+            ff_angtor.data[k].ff_param[0];
+          dihedraltypes[i].angledihedral_cross_term[1] =
+            ff_angtor.data[k].ff_param[1];
+          dihedraltypes[i].angledihedral_cross_term[2] =
+            ff_angtor.data[k].ff_param[2];
+          dihedraltypes[i].angledihedral_cross_term[3] =
+            ff_angtor.data[k].ff_param[3];
+          dihedraltypes[i].angledihedral_cross_term[4] =
+            ff_angtor.data[k].ff_param[4];
+          dihedraltypes[i].angledihedral_cross_term[5] =
+            ff_angtor.data[k].ff_param[5];
+        }
+      }
+      backwards = 0;
+      k = find_match(4,potential_types,ff_angangtor,&backwards);
+      if (k < 0) {
+        k = find_match(4,equiv_types,ff_angangtor,&backwards);
+      }
+      if (k < 0) {
+        printf(" Unable to find angleangledihedral data for %s %s %s %s\n",
+               potential_types[0],potential_types[1],
+               potential_types[2],potential_types[3]);
+        condexit(20);
+      } else {
+        dihedraltypes[i].angleangledihedral_cross_term[0] =
+          ff_angangtor.data[k].ff_param[0];
+      }
+      cp_type = quo_cp();
+      if ((cp_type >= 0) &&
+          ((dihedraltypes[i].types[0] == cp_type) ||
+           (dihedraltypes[i].types[1] == cp_type) ||
+           (dihedraltypes[i].types[2] == cp_type) ||
+           (dihedraltypes[i].types[3] == cp_type)   )) {
+        backwards = 0;
+        k = find_match(4,potential_types,ff_bonbon13,&backwards);
+        if (k < 0) {
+          k = find_match(4,equiv_types,ff_bonbon13,&backwards);
+        }
+        if (k < 0) {
+          printf(" Unable to find bond13 data for %s %s %s %s\n",
+                 potential_types[0],potential_types[1],
+                 potential_types[2],potential_types[3]);
+          condexit(21);
+        } else {
+          dihedraltypes[i].bond13_cross_term[0] =
+            ff_bonbon13.data[k].ff_param[0];
+        }
+      }
+    }
+  }
+
+  if (pflag > 2) {
+    printf("\n Dihedral Types and  Parameters\n");
+    for (i=0; i < no_dihedral_types; i++) {
+      for (j=0; j < 4; j++)
+        printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
+      for (j=0; j < 6; j++)
+        printf(" %8.4f",dihedraltypes[i].params[j]);
+      printf("\n");
+    }
+
+    if (forcefield > 1) {
+
+      printf("\n EndBondDihedral Types and Parameters\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        for (j=0; j < 4; j++)
+          printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
+        for (j=0; j < 8; j++)
+          printf(" %8.4f",dihedraltypes[i].endbonddihedral_cross_term[j]);
+        printf("\n");
+      }
+      printf("\n MidBondDihedral Types and Parameters\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        for (j=0; j < 4; j++)
+          printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
+        for (j=0; j < 4; j++)
+          printf(" %8.4f",dihedraltypes[i].midbonddihedral_cross_term[j]);
+        printf("\n");
+      }
+
+      printf("\n AngleDihedral Types and Parameters\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        for (j=0; j < 4; j++)
+          printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
+        for (j=0; j < 8; j++)
+          printf(" %8.4f",dihedraltypes[i].angledihedral_cross_term[j]);
+        printf("\n");
+      }
+
+      printf("\n AngleAngleDihedral Types and Parameters\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        for (j=0; j < 4; j++)
+          printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
+        for (j=0; j < 3; j++)
+          printf("%8.4f",dihedraltypes[i].angleangledihedral_cross_term[j]);
+        printf("\n");
+      }
+
+      printf("\n Bond13 Types and  Parameters\n");
+
+      for (i=0; i < no_dihedral_types; i++) {
+        for (j=0; j < 4; j++)
+          printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
+        for (j=0; j < 3; j++)
+          printf(" %8.4f",dihedraltypes[i].bond13_cross_term[j]);
+        printf("\n");
+      }
+    }
+  }
+
+
+  /**********************************************************************/
+  /*                                                                    */
+  /*   Find parameters for oop types                                    */
+  /*                                                                    */
+  /*   This is the most complicated of all the types because the        */
+  /*   the class I oop is actually an improper torsion and does         */
+  /*   not have the permutation symmetry of a well defined oop          */
+  /*   The net result is that if one does not find the current          */
+  /*   atom type ordering in the Forcefield file then one must try each */
+  /*   of the next permutations (6 in total) and when a match is found  */
+  /*   the program must go back and rearrange the oop type AND the atom */
+  /*   ordering in the oop lists for those with the current type        */
+  /*                                                                    */
+  /*   The Class II oop types are easier but also tedious since the     */
+  /*   program has to try all permutations of the a c and d atom        */
+  /*   types to find a match. A special routine is used to do this.     */
+  /*                                                                    */
+  /*   Fortunately, there are typically few oop types                   */
+  /*                                                                    */
+  /**********************************************************************/
+
+  if (forcefield == 1) {
+    for (i=0; i < no_oop_types; i++) {
+      for (j=0; j < 3; j++) ooptypes[i].params[j] = 0.0;
+      for (j=0; j < 4; j++)
+        strncpy(potential_types[j],
+                atomtypes[ooptypes[i].types[j]].potential,5);
+
+      k = find_improper_body_data(potential_types,ff_oop,&rearrange);
+      if (k < 0) {
+        get_equivs(5,potential_types,equiv_types);
+
+        if (pflag > 2) {
+          printf("Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
+                 potential_types[0],potential_types[1],
+                 potential_types[2],potential_types[3],
+                 equiv_types[0],equiv_types[1],
+                 equiv_types[2],equiv_types[3]);
+        }
+        k = find_improper_body_data(equiv_types,ff_oop,&rearrange);
+      }
+      if (k < 0) {
+        printf(" Unable to find oop data for %s %s %s %s\n",
+               potential_types[0],
+               potential_types[1],potential_types[2],potential_types[3]);
+        condexit(22);
+      } else {
+        ooptypes[i].params[0] = ff_oop.data[k].ff_param[0];
+        if (ff_oop.data[k].ff_param[2] == 0.0)
+          ooptypes[i].params[1] = 1.0;
+        else if (ff_oop.data[k].ff_param[2] == 180.0)
+          ooptypes[i].params[1] = -1.0;
+        else {
+          printf("Non planar phi0 for %s %s %s %s\n",
+                 potential_types[0],potential_types[1],
+                 potential_types[2],potential_types[3]);
+          ooptypes[i].params[1] = 0.0;
+        }
+        ooptypes[i].params[2] = ff_oop.data[k].ff_param[1];
+        if (rearrange > 0) rearrange_improper(i,rearrange);
+      }
+    }
+  } else {
+    for (i=0; i < no_oop_types; i++) {
+      for (j=0; j < 3; j++)
+        ooptypes[i].params[j] = 0.0;
+      for (j=0; j < 4; j++)
+        strncpy(potential_types[j],
+                atomtypes[ooptypes[i].types[j]].potential,5);
+      k = find_trigonal_body_data(potential_types,ff_oop);
+      if (k < 0) {
+        get_equivs(5,potential_types,equiv_types);
+        if (pflag > 2) {
+          printf("Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
+                 potential_types[0],potential_types[1],
+                 potential_types[2],potential_types[3],
+                 equiv_types[0],equiv_types[1],
+                 equiv_types[2],equiv_types[3]);
+        }
+        k = find_trigonal_body_data(equiv_types,ff_oop);
+      }
+      if (k < 0) {
+        printf(" Unable to find oop data for %s %s %s %s\n",
+               potential_types[0],
+               potential_types[1],potential_types[2],potential_types[3]);
+        condexit(23);
+      } else {
+        for (j=0; j < 2; j++)
+          ooptypes[i].params[j] = ff_oop.data[k].ff_param[j];
+      }
+    }
+  }
+
+  if (pflag > 2) {
+    printf("\n OOP Types and  Parameters\n");
+    for (i=0; i < no_oop_types; i++) {
+      for (j=0; j < 4; j++)
+        printf("%-3s",atomtypes[ooptypes[i].types[j]].potential);
+      for (j=0; j < 3; j++)
+        printf(" %8.4f",ooptypes[i].params[j]);
+      printf("\n");
+    }
+  }
+
+
+  /**********************************************************************/
+  /*                                                                    */
+  /*   Find parameters for angleangle types (Class II only)             */
+  /*                                                                    */
+  /*   This is somewhat complicated in that one set of four types       */
+  /*   a b c d has three angleangle combinations so for each type       */
+  /*   the program needs to find three sets of parameters by            */
+  /*   progressively looking for data for different permutations of     */
+  /*   a c and d                                                        */
+  /*                                                                    */
+  /**********************************************************************/
+
+  if (forcefield > 1) {
+
+    for (i=0; i < no_oop_types; i++) {
+
+      for (j=0; j < 6; j++) ooptypes[i].angleangle_params[j] = 0.0;
+
+      for (j=0; j < 4; j++)
+        strncpy(potential_types[j],
+                atomtypes[ooptypes[i].types[j]].potential,5);
+
+
+      tabc = get_t0(ooptypes[i].types[0],
+                    ooptypes[i].types[1],
+                    ooptypes[i].types[2]);
+
+      tabd = get_t0(ooptypes[i].types[0],
+                    ooptypes[i].types[1],
+                    ooptypes[i].types[3]);
+      tcbd = get_t0(ooptypes[i].types[2],
+                    ooptypes[i].types[1],
+
+                    ooptypes[i].types[3]);
+
+      ooptypes[i].angleangle_params[3] = tabc;
+      ooptypes[i].angleangle_params[4] = tcbd;
+      ooptypes[i].angleangle_params[5] = tabd;
+
+      k = find_angleangle_data(potential_types,ff_angang,kloc);
+      if (k < 0) {
+        get_equivs(5,potential_types,equiv_types);
+        if (pflag > 2) {
+          printf("Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
+                 potential_types[0],potential_types[1],
+                 potential_types[2],potential_types[3],
+                 equiv_types[0],equiv_types[1],
+                 equiv_types[2],equiv_types[3]);
+          k = find_angleangle_data(equiv_types,ff_angang,kloc);
+        }
+      }
+      if (k < 0) {
+        printf(" Unable to find angleangle data for %s %s %s %s\n",
+               potential_types[0],
+               potential_types[1],potential_types[2],potential_types[3]);
+        condexit(24);
+      } else {
+        for (j=0; j < 3; j++) {
+          if (kloc[j] > -1)
+            ooptypes[i].angleangle_params[j] = ff_angang.data[kloc[j]].ff_param[0];
+        }
+      }
+    }
+
+    for (i=0; i < no_angleangle_types; i++) {
+      for (j=0; j < 6; j++) angleangletypes[i].params[j] = 0.0;
+      for (j=0; j < 4; j++)
+        strncpy(potential_types[j],
+                atomtypes[angleangletypes[i].types[j]].potential,5);
+
+      tabc = get_t0(angleangletypes[i].types[0],
+                    angleangletypes[i].types[1],
+                    angleangletypes[i].types[2]);
+      tabd = get_t0(angleangletypes[i].types[0],
+                    angleangletypes[i].types[1],
+                    angleangletypes[i].types[3]);
+      tcbd = get_t0(angleangletypes[i].types[2],
+                    angleangletypes[i].types[1],
+                    angleangletypes[i].types[3]);
+
+      angleangletypes[i].params[3] = tabc;
+      angleangletypes[i].params[4] = tcbd;
+      angleangletypes[i].params[5] = tabd;
+
+      k = find_angleangle_data(potential_types,ff_angang,kloc);
+      if (k < 0) {
+        get_equivs(5,potential_types,equiv_types);
+        if (pflag > 2) {
+          printf("Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
+                 potential_types[0],potential_types[1],
+                 potential_types[2],potential_types[3],
+                 equiv_types[0],equiv_types[1],
+                 equiv_types[2],equiv_types[3]);
+        }
+        k = find_angleangle_data(equiv_types,ff_angang,kloc);
+      }
+      if (k < 0) {
+        printf(" Unable to find angleangle data for %s %s %s %s\n",
+               potential_types[0],
+               potential_types[1],potential_types[2],potential_types[3]);
+        condexit(25);
+      } else {
+        for (j=0; j < 3; j++) {
+          if (kloc[j] > -1)
+            angleangletypes[i].params[j] =
+              ff_angang.data[kloc[j]].ff_param[0];
+        }
+      }
+    }
+    if (pflag > 2) {
+      printf("\n AngleAngle Types and  Parameters\n");
+      for (i=0; i < no_oop_types; i++) {
+        for (j=0; j < 4; j++)
+          printf("%-3s",atomtypes[ooptypes[i].types[j]].potential);
+        for (j=0; j < 6; j++)
+          printf(" %8.4f",ooptypes[i].angleangle_params[j]);
+        printf("\n");
+      }
+      for (i=0; i < no_angleangle_types; i++) {
+        for (j=0; j < 4; j++)
+          printf(" %-3s",atomtypes[angleangletypes[i].types[j]].potential);
+        for (j=0; j < 6; j++) printf(" %8.4f",angleangletypes[i].params[j]);
+        printf("\n");
+      }
+    }
+  }
+}
+
+int find_improper_body_data(char types1[][5],struct FrcFieldItem item,
+                            int *rearrange_ptr)
+{
+  int k,backwards;
+  char mirror_types[4][5];
+
+  backwards = 0;
+
+  /* a b c d */
+
+  *rearrange_ptr = 0;
+  k = find_match(4,types1,item,&backwards);
+  if (k >= 0) return k;
+
+  /* a b d c */
+
+  *rearrange_ptr = 1;
+  strncpy(mirror_types[0],types1[0],5);
+  strncpy(mirror_types[1],types1[1],5);
+  strncpy(mirror_types[2],types1[3],5);
+  strncpy(mirror_types[3],types1[2],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+
+  /* d b a c */
+
+  *rearrange_ptr = 2;
+  strncpy(mirror_types[0],types1[3],5);
+  strncpy(mirror_types[2],types1[0],5);
+  strncpy(mirror_types[3],types1[2],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+
+  /* d b c a */
+
+  *rearrange_ptr = 3;
+  strncpy(mirror_types[2],types1[2],5);
+  strncpy(mirror_types[3],types1[0],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+
+  /* c b a d */
+
+  *rearrange_ptr = 4;
+  strncpy(mirror_types[0],types1[2],5);
+  strncpy(mirror_types[2],types1[0],5);
+  strncpy(mirror_types[3],types1[3],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+
+  /* c b d a */
+
+  *rearrange_ptr = 5;
+  strncpy(mirror_types[2],types1[3],5);
+  strncpy(mirror_types[3],types1[0],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  return k;
+}
+
+void rearrange_improper(int ooptype,int rearrange)
+{
+  int i,j,temp[4];
+
+  for (i=0; i < 4; i++) temp[i] = ooptypes[ooptype].types[i];
+
+  switch (rearrange) {
+  case 1:
+    ooptypes[ooptype].types[0] = temp[0];
+    ooptypes[ooptype].types[2] = temp[3];
+    ooptypes[ooptype].types[3] = temp[2];
+    for (i=0; i < total_no_oops; i++) {
+      if (oops[i].type == ooptype) {
+        for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
+        oops[i].members[2] = temp[3];
+        oops[i].members[3] = temp[2];
+      }
+    }
+    break;
+  case 2:
+    ooptypes[ooptype].types[0] = temp[3];
+    ooptypes[ooptype].types[2] = temp[0];
+    ooptypes[ooptype].types[3] = temp[2];
+    for (i=0; i < total_no_oops; i++) {
+      if (oops[i].type == ooptype) {
+        for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
+        oops[i].members[0] = temp[3];
+        oops[i].members[2] = temp[0];
+        oops[i].members[3] = temp[2];
+      }
+    }
+    break;
+  case 3:
+    ooptypes[ooptype].types[0] = temp[3];
+    ooptypes[ooptype].types[2] = temp[2];
+    ooptypes[ooptype].types[3] = temp[0];
+    for (i=0; i < total_no_oops; i++) {
+      if (oops[i].type == ooptype) {
+        for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
+        oops[i].members[0] = temp[3];
+        oops[i].members[2] = temp[2];
+        oops[i].members[3] = temp[0];
+      }
+    }
+    break;
+  case 4:
+    ooptypes[ooptype].types[0] = temp[2];
+    ooptypes[ooptype].types[2] = temp[0];
+    ooptypes[ooptype].types[3] = temp[3];
+    for (i=0; i < total_no_oops; i++) {
+      if (oops[i].type == ooptype) {
+        for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
+        oops[i].members[0] = temp[2];
+        oops[i].members[2] = temp[0];
+        oops[i].members[3] = temp[3];
+      }
+    }
+    break;
+  case 5:
+    ooptypes[ooptype].types[0] = temp[2];
+    ooptypes[ooptype].types[2] = temp[3];
+    ooptypes[ooptype].types[3] = temp[0];
+    for (i=0; i < total_no_oops; i++) {
+      if (oops[i].type == ooptype) {
+        for (j=0; j < 4; j++) temp[j] = oops[i].members[j];
+        oops[i].members[0] = temp[2];
+        oops[i].members[2] = temp[3];
+        oops[i].members[3] = temp[0];
+      }
+    }
+    break;
+  default:
+    break;
+  }
+}
+
+int find_trigonal_body_data(char types1[][5],struct FrcFieldItem item)
+{
+  int k,backwards;
+  char mirror_types[4][5];
+
+  backwards = -1;
+
+  /* a b c d */
+
+  k = find_match(4,types1,item,&backwards);
+  if (k >= 0) return k;
+
+  /* a b d c */
+
+  strncpy(mirror_types[0],types1[0],5);
+  strncpy(mirror_types[1],types1[1],5);
+  strncpy(mirror_types[2],types1[3],5);
+  strncpy(mirror_types[3],types1[2],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+
+  /* d b a c */
+
+  strncpy(mirror_types[0],types1[3],5);
+  strncpy(mirror_types[2],types1[0],5);
+  strncpy(mirror_types[3],types1[2],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+
+  /* d b c a */
+
+  strncpy(mirror_types[2],types1[2],5);
+  strncpy(mirror_types[3],types1[0],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+  /* c b a d */
+
+  strncpy(mirror_types[0],types1[2],5);
+  strncpy(mirror_types[2],types1[0],5);
+  strncpy(mirror_types[3],types1[3],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k >= 0) return k;
+
+  /* c b d a */
+
+  strncpy(mirror_types[2],types1[3],5);
+  strncpy(mirror_types[3],types1[0],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  return k;
+}
+
+int find_angleangle_data(char types1[][5],struct FrcFieldItem item,int kloc[3])
+{
+  int k,backwards = -1;
+  char mirror_types[4][5];
+
+  strncpy(mirror_types[1],types1[1],5);
+
+  /* go for first parameter a b c d or d b c a */
+
+  k = find_match(4,types1,item,&backwards);
+  if (k < 0) {
+    strncpy(mirror_types[0],types1[3],5);
+    strncpy(mirror_types[2],types1[2],5);
+    strncpy(mirror_types[3],types1[0],5);
+    k = find_match(4,mirror_types,item,&backwards);
+  }
+  kloc[0] = k;
+
+  /* go for second parameter d b a c or c b a d */
+
+  strncpy(mirror_types[0],types1[3],5);
+  strncpy(mirror_types[2],types1[0],5);
+  strncpy(mirror_types[3],types1[2],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k < 0) {
+    strncpy(mirror_types[0],types1[2],5);
+    strncpy(mirror_types[3],types1[3],5);
+    k = find_match(4,mirror_types,item,&backwards);
+  }
+  kloc[1] = k;
+
+  /* go for third parameter a b d c or c b d a */
+
+  strncpy(mirror_types[0],types1[0],5);
+  strncpy(mirror_types[2],types1[3],5);
+  strncpy(mirror_types[3],types1[2],5);
+  k = find_match(4,mirror_types,item,&backwards);
+  if (k < 0) {
+    strncpy(mirror_types[0],types1[2],5);
+    strncpy(mirror_types[3],types1[0],5);
+    k = find_match(4,mirror_types,item,&backwards);
+  }
+  kloc[2] = k;
+  k = 0;
+  if ((kloc[0] < 0) && (kloc[1] < 0) && (kloc[2] < 0)) k = -1;
+  return k;
+}
+
+int find_match(int n, char types1[][5],struct FrcFieldItem item,int
+               *backwards_ptr)
+{
+  int k,match;
+
+  match = 0;
+  k=0;
+
+  /* Try for an exact match (no wildcards) first */
+
+  while (!match && (k < item.entries)) {
+    if (match_types(n, 0,types1,item.data[k].ff_types,backwards_ptr) == 1)
+      match = 1;
+    else
+      k++;
+  }
+
+  /* Try again - allow wildcard matching  */
+
+  if (!match) {
+    k=0;
+    while (!match && (k < item.entries)) {
+      if (match_types(n,1,types1,item.data[k].ff_types,backwards_ptr) == 1)
+        match = 1;
+      else
+        k++;
+    }
+  }
+  if (match) return k;
+  else return -1;
+}
+
+int match_types(int n,int wildcard,char types1[][5],char types2[][5],
+                int *backwards_ptr)
+{
+  int k,match;
+
+  /* Routine to match short arrays of characters strings which contain
+     atom potential types. The arrays range from 1 to 4 (VDW or equivalences,
+     bond, angle, dihedrals or oops). There are potentially four ways the
+     arrays can match: exact match (forwards), exact match when one array is
+     run backwards (backwards), forwards with wildcard character match allowed
+     (forwards *) and finally backwards with wildcard character match
+     (backwards *). If the variable, backwards (pointed by backwards_ptr)
+     is -1, then the backwards options are not to be used (such when
+     matching oop types)
+  */
+
+
+  if (wildcard == 0) {
+
+  /* forwards */
+
+    k=0;
+    match = 1;
+    while (match && (k < n)) {
+      if (strncmp(types1[k],types2[k],5) == 0)
+        k++;
+      else
+        match = 0;
+    }
+  }
+  else {
+
+  /* forwards * */
+
+    k=0;
+
+    match = 1;
+    while (match && (k < n)) {
+      if ((strncmp(types1[k],types2[k],5) == 0) ||
+          (types2[k][0] == '*'))
+        k++;
+      else
+        match = 0;
+    }
+  }
+
+  if (match) {
+    *backwards_ptr = 0;
+    return 1;
+  }
+  if ((n < 2) || (*backwards_ptr == -1)) return 0;
+
+  if (wildcard == 0) {
+
+  /* backwards */
+
+    k=0;
+    match = 1;
+    while (match && (k < n)) {
+      if (strncmp(types1[n-k-1],types2[k],5) == 0)
+        k++;
+      else
+        match = 0;
+    }
+  }
+  else {
+
+  /* backwards * */
+
+    k=0;
+    match = 1;
+    while (match && (k < n)) {
+      if ((strncmp(types1[n-k-1],types2[k],5) == 0) ||
+          (types2[k][0] == '*')                   )
+        k++;
+      else
+        match = 0;
+    }
+  }
+
+  if (match) {
+    *backwards_ptr = 1;
+    return 1;
+  }
+  else return 0;
+}
+
+double get_r0(int typei,int typej)
+{
+  int k,match;
+  double r;
+
+  k=0;
+  match=0;
+  r = 0.0;
+
+  while (!match && (k < no_bond_types)) {
+    if (((typei == bondtypes[k].types[0]) &&
+         (typej == bondtypes[k].types[1])) ||
+        ((typej == bondtypes[k].types[0]) &&
+         (typei == bondtypes[k].types[1]))   ) {
+      r = bondtypes[k].params[0];
+      match = 1;
+    }
+    else
+      k++;
+  }
+
+  if (match == 0)
+    printf("Unable to find r0 for types %d %d\n",typei,typej);
+  return r;
+}
+
+double get_t0(int typei,int typej,int typek)
+{
+  int k,match;
+  double theta;
+
+  k=0;
+  match=0;
+  theta = 0.0;
+
+  while (!match && (k < no_angle_types)) {
+    if (((typei == angletypes[k].types[0]) &&
+         (typej == angletypes[k].types[1]) &&
+         (typek == angletypes[k].types[2])) ||
+        ((typek == angletypes[k].types[0]) &&
+         (typej == angletypes[k].types[1]) &&
+         (typei == angletypes[k].types[2]))   ) {
+      theta = angletypes[k].params[0];
+      match = 1;
+    }
+    else
+      k++;
+  }
+
+  if (match == 0)
+    printf(" Unable to find t0 for types %d %d %d\n",
+           typei,typej,typek);
+  return theta;
+}
+
+int quo_cp()
+{
+  char cp[] = "cp  ";
+  int i,type,found;
+
+  i = 0;
+  type = -1;
+  found = 0;
+
+  while (!found && (i < no_atom_types)) {
+    if (strncmp(atomtypes[i].potential,cp,2) == 0) {
+      found = 1;
+      type = i;
+    }
+    else
+      i++;
+  }
+
+  return type;
+}
+
+void get_equivs(int ic,char potential_types[][5],char equiv_types[][5])
+{
+  int i,k;
+  switch (ic) {
+  case 1:
+    k = find_equiv_type(potential_types[0]);
+    if (k > -1) strncpy(equiv_types[0],equivalence.data[k].ff_types[1],5);
+    break;
+
+  case 2:
+    for (i=0; i < 2; i++) {
+      k = find_equiv_type(potential_types[i]);
+      if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[2],5);
+    }
+    break;
+  case 3:
+    for (i=0; i < 3; i++) {
+      k = find_equiv_type(potential_types[i]);
+      if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[3],5);
+    }
+    break;
+  case 4:
+    for (i=0; i < 4; i++) {
+      k = find_equiv_type(potential_types[i]);
+      if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5);
+    }
+    break;
+
+  case 5:
+    for (i=0; i < 4; i++) {
+      k = find_equiv_type(potential_types[i]);
+      if (k > -1)
+        /* XXX: this leads to an out-of-bounds access.
+           the change below does not seem to make a difference.
+           strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5); */
+        strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5);
+    }
+    break;
+  default:
+    break;
+  }
+  return;
+}
+
+int find_equiv_type(char potential_type[5])
+{
+  int j,k,match;
+
+  j = -1;
+  k = 0;
+  match = 0;
+
+  while (!match && (k < equivalence.entries)) {
+    if (strncmp(potential_type,
+                equivalence.data[k].ff_types[0],5) == 0) {
+      match = 1;
+      j = k;
+    } else {
+      k++;
+    }
+  }
+  if (j < 0)
+    printf(" Unable to find equivalent type for %s\n",potential_type);
+  return j;
+}
diff --git a/tools/msi2lmp/src/InitializeItems.c b/tools/msi2lmp/src/InitializeItems.c
new file mode 100644
index 0000000000..f4298b3de8
--- /dev/null
+++ b/tools/msi2lmp/src/InitializeItems.c
@@ -0,0 +1,122 @@
+/*
+*   This function fills in the keyword field, the number of members for each
+*   item and the number of parameters for each item
+*
+*/
+
+#include "msi2lmp.h"
+#include "Forcefield.h"
+
+#include 
+
+void InitializeItems(void)
+{
+  /* ATOM TYPES */
+  strcpy(ff_atomtypes.keyword,"#atom_types");
+  ff_atomtypes.number_of_members = 1;
+  ff_atomtypes.number_of_parameters = 1;
+
+  /* EQUIVALENCE */
+
+  strcpy(equivalence.keyword,"#equivalence");
+  equivalence.number_of_members = 6;
+  equivalence.number_of_parameters = 0;
+
+  /* NON-BOND */
+  strcpy(ff_vdw.keyword,"#nonbond");
+  ff_vdw.number_of_members = 1;
+  ff_vdw.number_of_parameters = 2;
+
+  /* BOND */
+  ff_bond.number_of_members = 2;
+  if (forcefield == 1) {
+    strcpy(ff_bond.keyword,"#quadratic_bond");
+    ff_bond.number_of_parameters = 2;
+  } else {
+    strcpy(ff_bond.keyword,"#quartic_bond");
+    ff_bond.number_of_parameters = 4;
+  }
+
+  /* ANGLE */
+
+  ff_ang.number_of_members = 3;
+  if (forcefield ==1) {
+    strcpy(ff_ang.keyword,"#quadratic_angle");
+    ff_ang.number_of_parameters = 2;
+  } else {
+    strcpy(ff_ang.keyword,"#quartic_angle");
+    ff_ang.number_of_parameters = 4;
+  }
+
+  /* TORSION */
+
+  ff_tor.number_of_members = 4;
+  if (forcefield == 1) {
+    strcpy(ff_tor.keyword,"#torsion_1");
+    ff_tor.number_of_parameters = 3;
+  } else {
+    strcpy(ff_tor.keyword,"#torsion_3");
+    ff_tor.number_of_parameters = 6;
+  }
+
+  /* OOP */
+
+  ff_oop.number_of_members = 4;
+  if (forcefield == 1) {
+    strcpy(ff_oop.keyword,"#out_of_plane");
+    ff_oop.number_of_parameters = 3;
+  } else {
+    strcpy(ff_oop.keyword,"#wilson_out_of_plane");
+    ff_oop.number_of_parameters = 2;
+  }
+
+  if (forcefield == 1) return; /* Do not try to read cross terms for Class I forcefield */
+
+  /* BOND-BOND */
+
+  strcpy(ff_bonbon.keyword,"#bond-bond");
+  ff_bonbon.number_of_members = 3;
+  ff_bonbon.number_of_parameters = 1;
+
+  /* BOND-ANGLE */
+
+  strcpy(ff_bonang.keyword,"#bond-angle");
+  ff_bonang.number_of_members = 3;
+  ff_bonang.number_of_parameters = 2;
+
+  /* ANGLE-TORSION */
+
+  strcpy(ff_angtor.keyword,"#angle-torsion_3");
+  ff_angtor.number_of_members = 4;
+  ff_angtor.number_of_parameters = 6;
+
+  /* ANGLE-ANGLE-TORSION */
+
+  strcpy(ff_angangtor.keyword,"#angle-angle-torsion_1");
+  ff_angangtor.number_of_members = 4;
+  ff_angangtor.number_of_parameters = 1;
+
+  /* END-BOND-TORSION */
+
+  strcpy(ff_endbontor.keyword,"#end_bond-torsion_3");
+  ff_endbontor.number_of_members = 4;
+  ff_endbontor.number_of_parameters = 6;
+
+  /* MID-BOND-TORSION */
+
+  strcpy(ff_midbontor.keyword,"#middle_bond-torsion_3");
+  ff_midbontor.number_of_members = 4;
+  ff_midbontor.number_of_parameters = 3;
+
+  /* ANGLE-ANGLE */
+
+  strcpy(ff_angang.keyword,"#angle-angle");
+  ff_angang.number_of_members = 4;
+  ff_angang.number_of_parameters = 1;
+
+  /* BOND-BOND-1-3 */
+
+  strcpy(ff_bonbon13.keyword,"#bond-bond_1_3");
+  ff_bonbon13.number_of_members = 4;
+  ff_bonbon13.number_of_parameters = 1;
+}
diff --git a/tools/msi2lmp/src/MakeLists.c b/tools/msi2lmp/src/MakeLists.c
new file mode 100644
index 0000000000..8f433604e3
--- /dev/null
+++ b/tools/msi2lmp/src/MakeLists.c
@@ -0,0 +1,785 @@
+
+#include "msi2lmp.h"
+
+#include 
+#include 
+
+static int count_bonds();
+static int count_angles();
+static int count_dihedrals();
+static int count_oops();
+static int count_angle_angles();
+
+static void build_bonds_list();
+static void build_angles_list();
+static void build_dihedrals_list();
+static void build_oops_list();
+static void build_angleangles_list();
+
+static void build_atomtypes_list();
+static void build_bondtypes_list();
+static void build_angletypes_list();
+static void build_dihedraltypes_list();
+static void build_ooptypes_list();
+static void build_angleangletypes_list();
+
+static void swap_ints(int *,int *);
+static void bubble_sort(int, int *, int *);
+
+void MakeLists()
+{
+
+  total_no_bonds = count_bonds();
+  total_no_angles = count_angles();
+  total_no_dihedrals = count_dihedrals();
+  total_no_oops = count_oops();
+  total_no_angle_angles = count_angle_angles();
+
+
+  atomtypes = (struct AtomTypeList *)calloc(MAX_ATOM_TYPES,
+                                            sizeof(struct AtomTypeList));
+  if (atomtypes == NULL) {
+    fprintf(stderr,"Trouble allocating memory for atomtypes list - Exiting\n");
+    exit(1);
+  }
+
+  build_atomtypes_list();
+
+
+  if (total_no_bonds > 0) {
+    bonds = (struct BondList *)calloc(total_no_bonds,sizeof(struct BondList));
+    if (bonds == NULL) {
+      fprintf(stderr,"Trouble allocating memory for bonds list - Exiting\n");
+      exit(1);
+    }
+
+    build_bonds_list();
+
+    bondtypes = (struct BondTypeList *)calloc(MAX_BOND_TYPES,
+                                              sizeof(struct BondTypeList));
+    if (bondtypes == NULL) {
+      fprintf(stderr,"Trouble allocating memory for bondtypes list - Exiting\n");
+      exit(1);
+    }
+
+    build_bondtypes_list();
+  }
+
+  if (total_no_angles > 0) {
+    angles = (struct AngleList *)calloc(total_no_angles,
+                                        sizeof(struct AngleList));
+    if (angles == NULL) {
+      fprintf(stderr,"Trouble allocating memory for angles list - Exiting\n");
+      exit(1);
+    }
+
+    build_angles_list();
+
+    angletypes = (struct AngleTypeList *)calloc(MAX_ANGLE_TYPES,
+                                                sizeof(struct AngleTypeList));
+    if (angletypes == NULL) {
+      fprintf(stderr,"Trouble allocating memory for angletypes list - Exiting\n");
+      exit(1);
+    }
+
+    build_angletypes_list();
+  }
+
+  if (total_no_dihedrals > 0) {
+
+    dihedrals = (struct DihedralList *)calloc(total_no_dihedrals,
+                                              sizeof(struct DihedralList));
+    if (dihedrals == NULL) {
+      fprintf(stderr,"Trouble allocating memory for dihedrals list - Exiting\n");
+      exit(1);
+    }
+
+    build_dihedrals_list();
+
+    dihedraltypes = (struct DihedralTypeList *)calloc(MAX_DIHEDRAL_TYPES,
+                                                      sizeof(struct DihedralTypeList));
+    if (dihedraltypes == NULL) {
+      fprintf(stderr,"Trouble allocating memory for dihedraltypes list - Exiting\n");
+      exit(1);
+    }
+
+    build_dihedraltypes_list();
+  }
+
+  if (total_no_oops > 0) {
+    oops = (struct OOPList *)calloc(total_no_oops,sizeof(struct OOPList));
+    if (oops == NULL) {
+      fprintf(stderr,"Trouble allocating memory for oops list - Exiting\n");
+      exit(1);
+    }
+    build_oops_list();
+
+    ooptypes = (struct OOPTypeList *)calloc(MAX_OOP_TYPES,
+                                            sizeof(struct OOPTypeList));
+    if (ooptypes == NULL) {
+      fprintf(stderr,"Trouble allocating memory for ooptypes list - Exiting\n");
+      exit(1);
+    }
+
+    build_ooptypes_list();
+  }
+
+  if ((forcefield > 1) & (total_no_angle_angles > 0)) {
+
+    angleangles = (struct AngleAngleList *)calloc(total_no_angle_angles,
+                                                  sizeof(struct AngleAngleList));
+    if (angleangles == NULL) {
+      fprintf(stderr,"Trouble allocating memory for angleangles list - Exiting\n");
+      exit(1);
+    }
+    build_angleangles_list();
+
+    angleangletypes = (struct AngleAngleTypeList *)calloc(MAX_ANGLEANGLE_TYPES,
+                                                          sizeof(struct AngleAngleTypeList));
+    if (angleangletypes == NULL) {
+      fprintf(stderr,"Trouble allocating memory for angleangletypes list - Exiting\n");
+      exit(1);
+    }
+    build_angleangletypes_list();
+  }
+
+
+  if (pflag > 2) {
+    int i;
+    fprintf(stderr,"Atom Types\n N Potential\n");
+    for (i=0; i < no_atom_types; i++) {
+      fprintf(stderr," %d %s\n",i,atomtypes[i].potential);
+    }
+
+    fprintf(stderr,"Atoms\n");
+    for (i=0; i < total_no_atoms; i++) {
+      fprintf(stderr,"Atom %3d %2d %-5s  %7.4f  %9.6f %9.6f %9.6f\n",
+              i,atoms[i].type,atoms[i].potential,atoms[i].q,
+              atoms[i].x[0],atoms[i].x[1],atoms[i].x[2]);
+    }
+
+    if (total_no_bonds > 0) {
+      fprintf(stderr,"Bond Types\n");
+      for (i=0; i < no_bond_types; i++) {
+        fprintf(stderr," %d  %d %d  %-s %-s\n",i,bondtypes[i].types[0],
+                bondtypes[i].types[1],
+                atomtypes[bondtypes[i].types[0]].potential,
+                atomtypes[bondtypes[i].types[1]].potential);
+      }
+
+      fprintf(stderr,"Bonds\n N  Type  I J\n");
+      for (i=0; i < total_no_bonds; i++) {
+        fprintf(stderr," %d %d %d %d\n",i,bonds[i].type,
+                bonds[i].members[0],
+                bonds[i].members[1]);
+      }
+    }
+
+    if (total_no_angles > 0) {
+      fprintf(stderr,"Angle Types\n");
+      for (i=0; i < no_angle_types; i++) {
+        fprintf(stderr," %d  %d %d %d  %-s %-s %-s\n",i,angletypes[i].types[0],
+                angletypes[i].types[1],angletypes[i].types[2],
+                atomtypes[angletypes[i].types[0]].potential,
+                atomtypes[angletypes[i].types[1]].potential,
+                atomtypes[angletypes[i].types[2]].potential);
+      }
+
+      fprintf(stderr,"Angles\n N  Type  I  J  K\n");
+      for (i=0; i < total_no_angles; i++) {
+        fprintf(stderr," %d %d %d %d %d\n",i,angles[i].type,
+                angles[i].members[0],
+                angles[i].members[1],
+                angles[i].members[2]);
+      }
+    }
+
+    if (total_no_dihedrals > 0) {
+      fprintf(stderr,"Dihedral Types\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(stderr," %d  %d %d %d %d %-s %-s %-s %-s\n",i,
+                dihedraltypes[i].types[0],
+                dihedraltypes[i].types[1],
+                dihedraltypes[i].types[2],
+                dihedraltypes[i].types[3],
+                atomtypes[dihedraltypes[i].types[0]].potential,
+                atomtypes[dihedraltypes[i].types[1]].potential,
+                atomtypes[dihedraltypes[i].types[2]].potential,
+                atomtypes[dihedraltypes[i].types[3]].potential);
+      }
+
+      fprintf(stderr,"Dihedrals\n N  Type  I  J  K  L\n");
+      for (i=0; i < total_no_dihedrals; i++) {
+        fprintf(stderr," %d %d %d %d %d %d\n",i,dihedrals[i].type,
+                dihedrals[i].members[0],
+                dihedrals[i].members[1],
+                dihedrals[i].members[2],
+                dihedrals[i].members[3]);
+      }
+    }
+
+    if (total_no_oops > 0) {
+      fprintf(stderr,"Oop Types\n");
+      for (i=0; i < no_oop_types; i++) {
+        fprintf(stderr," %d  %d %d %d %d %-s %-s %-s %-s\n",i,
+                ooptypes[i].types[0],
+                ooptypes[i].types[1],
+                ooptypes[i].types[2],
+                ooptypes[i].types[3],
+                atomtypes[ooptypes[i].types[0]].potential,
+                atomtypes[ooptypes[i].types[1]].potential,
+                atomtypes[ooptypes[i].types[2]].potential,
+                atomtypes[ooptypes[i].types[3]].potential);
+      }
+
+      fprintf(stderr,"Oops\n N  Type  I  J  K  L\n");
+      for (i=0; i < total_no_oops; i++) {
+        fprintf(stderr," %d %d %d %d %d %d\n",i,oops[i].type,
+                oops[i].members[0],
+                oops[i].members[1],
+                oops[i].members[2],
+                oops[i].members[3]);
+      }
+    }
+
+    if ((forcefield > 1) & (total_no_angle_angles > 0)) {
+
+      fprintf(stderr,"Angleangle Types\n");
+      for (i=0; i < no_angleangle_types; i++) {
+        fprintf(stderr," %d  %d %d %d %d %-s %-s %-s %-s\n",i,
+                angleangletypes[i].types[0],
+                angleangletypes[i].types[1],
+                angleangletypes[i].types[2],
+                angleangletypes[i].types[3],
+                atomtypes[angleangletypes[i].types[0]].potential,
+                atomtypes[angleangletypes[i].types[1]].potential,
+                atomtypes[angleangletypes[i].types[2]].potential,
+                atomtypes[angleangletypes[i].types[3]].potential);
+      }
+      fprintf(stderr,"AngleAngles\n N  Type  I  J  K  L\n");
+      for (i=0; i < total_no_angle_angles; i++) {
+        fprintf(stderr," %d %d %d %d %d %d\n",i,angleangles[i].type,
+                angleangles[i].members[0],
+                angleangles[i].members[1],
+                angleangles[i].members[2],
+                angleangles[i].members[3]);
+      }
+    }
+  }
+
+  if (pflag > 1) {
+    fprintf(stderr,"\n");
+    fprintf(stderr," Number of bonds, types = %7d %3d\n",
+            total_no_bonds,no_bond_types);
+    fprintf(stderr," Number of angles, types = %7d %3d\n",
+            total_no_angles, no_angle_types);
+    fprintf(stderr," Number of dihedrals, types = %7d %3d\n",
+            total_no_dihedrals, no_dihedral_types);
+    fprintf(stderr," Number of out-of-planes, types = %7d %3d\n",
+            total_no_oops, no_oop_types);
+    if (forcefield ==2)
+      fprintf(stderr," Number of Angle Angle Terms, types =   %7d %3d\n",
+              total_no_angle_angles, no_angleangle_types);
+  }
+}
+
+int count_bonds()
+{
+  int i,j,n;
+
+  for (n=0,i=0; i < total_no_atoms; i++) {
+    for (j=0; j < atoms[i].no_connect; j++) {
+      if (i < atoms[i].conn_no[j]) n++;
+    }
+  }
+  return n;
+}
+
+void build_bonds_list()
+{
+  int i,j,n;
+
+  for (n=0,i=0; i < total_no_atoms; i++) {
+    for (j=0; j < atoms[i].no_connect; j++) {
+      if (i < atoms[i].conn_no[j]) {
+        bonds[n  ].type = 0;
+        bonds[n  ].members[0] = i;
+        bonds[n++].members[1] = atoms[i].conn_no[j];
+      }
+    }
+  }
+  return;
+}
+
+int count_angles()
+{
+  int i,j,k,n;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+    if (atoms[j].no_connect > 1) {
+      for (i=0; i < atoms[j].no_connect-1; i++) {
+        for (k=i+1; k < atoms[j].no_connect; k++) {
+          n++;
+        }
+      }
+    }
+  }
+  return n;
+}
+
+void build_angles_list()
+{
+  int i,j,k,n;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+    if (atoms[j].no_connect > 1) {
+      for (i=0; i < atoms[j].no_connect-1; i++) {
+        for (k=i+1; k < atoms[j].no_connect; k++) {
+          angles[n  ].type = 0;
+          angles[n  ].members[0] = atoms[j].conn_no[i];
+          angles[n  ].members[1] = j;
+          angles[n++].members[2] = atoms[j].conn_no[k];
+        }
+      }
+    }
+  }
+  return;
+}
+
+int count_dihedrals()
+{
+  int i,j,k,l,n;
+  int ii,kk,ll;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+    if (atoms[j].no_connect > 1) {
+      for (kk=0; kk < atoms[j].no_connect; kk++) {
+        k = atoms[j].conn_no[kk];
+        if (atoms[k].no_connect > 1) {
+          if (j < k) {
+            for (ii=0; ii < atoms[j].no_connect; ii++) {
+              i = atoms[j].conn_no[ii];
+              if (i != k) {
+                for (ll=0; ll < atoms[k].no_connect; ll++) {
+                  l = atoms[k].conn_no[ll];
+                  if (l != j) n++;
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  }
+  return n;
+}
+
+void build_dihedrals_list()
+{
+  int i,j,k,l,n;
+  int ii,kk,ll;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+    if (atoms[j].no_connect > 1) {
+      for (kk=0; kk < atoms[j].no_connect; kk++) {
+        k = atoms[j].conn_no[kk];
+        if (atoms[k].no_connect > 1) {
+          if (j < k) {
+            for (ii=0; ii < atoms[j].no_connect; ii++) {
+              i = atoms[j].conn_no[ii];
+              if (i != k) {
+                for (ll=0; ll < atoms[k].no_connect; ll++) {
+                  l = atoms[k].conn_no[ll];
+                  if (l != j) {
+                    dihedrals[n  ].type = 0;
+                    dihedrals[n  ].members[0] = i;
+                    dihedrals[n  ].members[1] = j;
+                    dihedrals[n  ].members[2] = k;
+                    dihedrals[n++].members[3] = l;
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  }
+  return;
+}
+
+int
+count_oops()
+{
+  int j,n;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+    if (atoms[j].no_connect == 3) n++;
+  }
+  return n;
+}
+
+void build_oops_list()
+{
+  int j,n;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+
+    if (atoms[j].no_connect == 3) {
+      oops[n  ].type = 0;
+      oops[n  ].members[0] = atoms[j].conn_no[0];
+      oops[n  ].members[1] = j;
+      oops[n  ].members[2] = atoms[j].conn_no[1];
+      oops[n++].members[3] = atoms[j].conn_no[2];
+    }
+  }
+  return;
+}
+
+int count_angle_angles()
+{
+  int num_triples[10] = {0,0,0,4,10,20,35,56,84,120};
+  int j,n;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+    n += num_triples[atoms[j].no_connect-1];
+  }
+  return n;
+}
+
+void build_angleangles_list()
+{
+  int i,j,k,l,nc,n;
+
+  for (n=0,j=0; j < total_no_atoms; j++) {
+    nc = atoms[j].no_connect;
+    if (nc > 3) {
+      for (i=0; i < nc-2; i++) {
+        for (k=i+1; k < nc-1; k++) {
+          for (l=k+1; l < nc; l++) {
+            angleangles[n].type = 0;
+            angleangles[n  ].members[0] = atoms[j].conn_no[i];
+            angleangles[n  ].members[1] = j;
+            angleangles[n  ].members[2] = atoms[j].conn_no[k];
+            angleangles[n++].members[3] = atoms[j].conn_no[l];
+          }
+        }
+      }
+    }
+  }
+  return;
+}
+
+
+void build_atomtypes_list()
+{
+  int j,k,n,match,atom_type=0;
+
+  strncpy(atomtypes[0].potential,atoms[0].potential,5);
+  atoms[0].type = 0;
+
+  atomtypes[0].no_connect = atoms[0].no_connect;
+
+  for (n=1,j=1; j < total_no_atoms; j++) {
+    match = 0;
+    k = 0;
+    while (!match && (k < n)) {
+      if (strncmp(atomtypes[k].potential,atoms[j].potential,5) == 0) {
+        match = 1;
+        atom_type = k;
+        if (atomtypes[k].no_connect != atoms[j].no_connect) {
+          if (pflag > 0) fprintf(stderr," WARNING inconsistent # of connects on atom %d type %s\n",j,
+                                 atomtypes[k].potential);
+        }
+      }
+      else
+        k++;
+    }
+    if (match == 0) {
+      atom_type = n;
+      atomtypes[n].no_connect = atoms[j].no_connect;
+      strncpy(atomtypes[n++].potential,atoms[j].potential,5);
+    }
+    if (n >= MAX_ATOM_TYPES) {
+      fprintf(stderr,"Too many atom types (> 100) - error\n");
+      exit(1);
+    }
+    atoms[j].type = atom_type;
+  }
+  no_atom_types = n;
+  return;
+}
+
+void build_bondtypes_list() {
+  int j,k,n,match,bond_type=0;
+  int typei,typej;
+
+  for (n=0,j=0; j < total_no_bonds; j++) {
+    typei = atoms[bonds[j].members[0]].type;
+    typej = atoms[bonds[j].members[1]].type;
+    if (typej < typei) {
+      swap_ints(&typei,&typej);
+      swap_ints(&bonds[j].members[0],&bonds[j].members[1]);
+    }
+
+    match = 0;
+    k = 0;
+    while (!match && (k < n)) {
+      if ((typei == bondtypes[k].types[0]) &&
+          (typej == bondtypes[k].types[1])) {
+        match = 1;
+        bond_type = k;
+      }
+      else
+        k++;
+    }
+    if (match == 0) {
+      bond_type = n;
+      bondtypes[n  ].types[0] = typei;
+      bondtypes[n++].types[1] = typej;
+    }
+    if (n >= MAX_BOND_TYPES) {
+      fprintf(stderr,"Too many bond types (> 200) - error\n");
+      exit(1);
+    }
+
+    bonds[j].type = bond_type;
+  }
+  no_bond_types = n;
+  return;
+}
+
+void build_angletypes_list()
+{
+  int j,k,n,match,angle_type=0;
+  int typei,typej,typek;
+
+  for (n=0,j=0; j < total_no_angles; j++) {
+    typei = atoms[angles[j].members[0]].type;
+    typej = atoms[angles[j].members[1]].type;
+    typek = atoms[angles[j].members[2]].type;
+    if (typek < typei) {
+      swap_ints(&typei,&typek);
+      swap_ints(&angles[j].members[0],&angles[j].members[2]);
+    }
+
+    match = 0;
+    k = 0;
+    while (!match && (k < n)) {
+      if ((typei == angletypes[k].types[0]) &&
+          (typej == angletypes[k].types[1]) &&
+          (typek == angletypes[k].types[2])) {
+        match = 1;
+        angle_type = k;
+      }
+      else
+        k++;
+    }
+    if (match == 0) {
+      angle_type = n;
+      angletypes[n  ].types[0] = typei;
+      angletypes[n  ].types[1] = typej;
+      angletypes[n++].types[2] = typek;
+    }
+    if (n >= MAX_ANGLE_TYPES) {
+      fprintf(stderr,"Too many angle types (> 300) - error\n");
+      exit(1);
+    }
+    angles[j].type = angle_type;
+  }
+  no_angle_types = n;
+  return;
+}
+
+void build_dihedraltypes_list()
+{
+  int j,k,n,match,dihedral_type=0;
+  int typei,typej,typek,typel;
+
+  for (n=0,j=0; j < total_no_dihedrals; j++) {
+    typei = atoms[dihedrals[j].members[0]].type;
+    typej = atoms[dihedrals[j].members[1]].type;
+    typek = atoms[dihedrals[j].members[2]].type;
+    typel = atoms[dihedrals[j].members[3]].type;
+    if ((typek < typej) || ((typej == typek) && (typel < typei))) {
+      swap_ints(&typej,&typek);
+      swap_ints(&dihedrals[j].members[1],&dihedrals[j].members[2]);
+      swap_ints(&typei,&typel);
+      swap_ints(&dihedrals[j].members[0],&dihedrals[j].members[3]);
+    }
+
+    match = 0;
+    k = 0;
+    while (!match && (k < n)) {
+      if ((typei == dihedraltypes[k].types[0]) &&
+          (typej == dihedraltypes[k].types[1]) &&
+          (typek == dihedraltypes[k].types[2]) &&
+          (typel == dihedraltypes[k].types[3])) {
+        match = 1;
+        dihedral_type = k;
+      }
+      else
+        k++;
+    }
+    if (match == 0) {
+      dihedral_type = n;
+      dihedraltypes[n  ].types[0] = typei;
+      dihedraltypes[n  ].types[1] = typej;
+      dihedraltypes[n  ].types[2] = typek;
+      dihedraltypes[n++].types[3] = typel;
+    }
+    if (n >= MAX_DIHEDRAL_TYPES) {
+      fprintf(stderr,"Too many dihedral types (> 400) - error\n");
+      exit(1);
+    }
+    dihedrals[j].type = dihedral_type;
+  }
+  no_dihedral_types = n;
+  return;
+}
+
+void build_ooptypes_list()
+{
+  int j,k,n,match,oop_type=0;
+  int temp_types[3],temp_pos[3];
+  int typei,typej,typek,typel;
+
+  for (n=0,j=0; j < total_no_oops; j++) {
+    typei = atoms[oops[j].members[0]].type;
+    typej = atoms[oops[j].members[1]].type;
+    typek = atoms[oops[j].members[2]].type;
+    typel = atoms[oops[j].members[3]].type;
+    temp_types[0] = typei;
+    temp_types[1] = typek;
+    temp_types[2] = typel;
+
+    bubble_sort(3,temp_types,temp_pos);
+
+    typei = temp_types[0];
+    typek = temp_types[1];
+    typel = temp_types[2];
+    temp_types[0] = oops[j].members[0];
+    temp_types[1] = oops[j].members[2];
+    temp_types[2] = oops[j].members[3];
+    oops[j].members[0] = temp_types[temp_pos[0]];
+    oops[j].members[2] = temp_types[temp_pos[1]];
+    oops[j].members[3] = temp_types[temp_pos[2]];
+
+    match = 0;
+    k = 0;
+    while (!match && (k < n)) {
+      if ((typei == ooptypes[k].types[0]) &&
+          (typej == ooptypes[k].types[1]) &&
+          (typek == ooptypes[k].types[2]) &&
+          (typel == ooptypes[k].types[3])) {
+        match = 1;
+        oop_type = k;
+      }
+      else
+        k++;
+    }
+    if (match == 0) {
+
+      oop_type = n;
+      ooptypes[n  ].types[0] = typei;
+      ooptypes[n  ].types[1] = typej;
+      ooptypes[n  ].types[2] = typek;
+      ooptypes[n++].types[3] = typel;
+    }
+    if (n >= MAX_OOP_TYPES) {
+      fprintf(stderr,"Too many oop types (> 400) - error\n");
+      exit(1);
+    }
+    oops[j].type = oop_type;
+  }
+  no_oop_types = n;
+  return;
+}
+
+void build_angleangletypes_list()
+{
+  int j,k,n,match,angleangle_type=0;
+  int temp_types[3],temp_pos[3];
+  int typei,typej,typek,typel;
+
+  for (n=0,j=0; j < total_no_angle_angles; j++) {
+
+    typei = atoms[angleangles[j].members[0]].type;
+    typej = atoms[angleangles[j].members[1]].type;
+    typek = atoms[angleangles[j].members[2]].type;
+    typel = atoms[angleangles[j].members[3]].type;
+
+    temp_types[0] = typei;
+    temp_types[1] = typek;
+    temp_types[2] = typel;
+
+    bubble_sort(3,temp_types,temp_pos);
+
+    typei = temp_types[0];
+    typek = temp_types[1];
+    typel = temp_types[2];
+
+    temp_types[0] = angleangles[j].members[0];
+    temp_types[1] = angleangles[j].members[2];
+    temp_types[2] = angleangles[j].members[3];
+
+    angleangles[j].members[0] = temp_types[temp_pos[0]];
+    angleangles[j].members[2] = temp_types[temp_pos[1]];
+    angleangles[j].members[3] = temp_types[temp_pos[2]];
+
+    match = 0;
+    k = 0;
+    while (!match && (k < n)) {
+      if ((typei == angleangletypes[k].types[0]) &&
+          (typej == angleangletypes[k].types[1]) &&
+          (typek == angleangletypes[k].types[2]) &&
+          (typel == angleangletypes[k].types[3])) {
+        match = 1;
+        angleangle_type = k;
+      }
+      else
+        k++;
+    }
+    if (match == 0) {
+      angleangle_type = n;
+      angleangletypes[n  ].types[0] = typei;
+      angleangletypes[n  ].types[1] = typej;
+      angleangletypes[n  ].types[2] = typek;
+      angleangletypes[n++].types[3] = typel;
+    }
+
+    if (n >= MAX_ANGLEANGLE_TYPES) {
+      fprintf(stderr,"Too many angleangle types (> 400) - error\n");
+      exit(1);
+    }
+    angleangles[j].type = angleangle_type;
+  }
+  no_angleangle_types = n;
+  return;
+}
+
+void swap_ints(int *i, int *j)
+{
+  int temp;
+
+  temp = *i;
+  *i = *j;
+  *j = temp;
+
+  return;
+}
+
+void bubble_sort(int n, int *val, int *pos)
+{
+  int i,j;
+
+  for (i=0; i < n; i++) pos[i] = i;
+  for (i=0; i < n-1; i++) {
+    for (j=1; j < n; j++) {
+      if (val[j] < val[i]) {
+        swap_ints(&val[i],&val[j]);
+        swap_ints(&pos[i],&pos[j]);
+      }
+    }
+  }
+}
diff --git a/tools/msi2lmp/src/Makefile b/tools/msi2lmp/src/Makefile
new file mode 100644
index 0000000000..bd12849f35
--- /dev/null
+++ b/tools/msi2lmp/src/Makefile
@@ -0,0 +1,46 @@
+
+TARGET	 = msi2lmp.exe
+
+SRCS     = msi2lmp.c \
+           ReadCarFile.c \
+           ReadMdfFile.c \
+	   MakeLists.c \
+           ReadFrcFile.c \
+           InitializeItems.c \
+	   SearchAndFill.c \
+           GetParameters.c \
+	   CheckLists.c \
+           WriteDataFile05.c \
+           WriteDataFile01.c
+
+OBJS     = $(SRCS:.c=.o)
+
+HEADERS  = msi2lmp.h Forcefield.h
+
+CC       = gcc
+CFLAGS   = -O -Wall -W -g 
+FRCFILE  = cvff.frc
+FRCFILE2 = cff91.frc
+README   = README
+MKFILE   = Makefile
+
+$(TARGET) : $(OBJS)
+	$(CC) $(CFLAGS) -o $(TARGET) $(OBJS) -lm
+
+.c.o:
+	$(CC) $(CFLAGS) -c $<
+clean:
+	rm -f $(OBJS) $(TARGET)
+
+# dependencies
+CheckLists.o: CheckLists.c msi2lmp.h
+GetParameters.o: GetParameters.c msi2lmp.h Forcefield.h
+InitializeItems.o: InitializeItems.c msi2lmp.h Forcefield.h
+MakeLists.o: MakeLists.c msi2lmp.h
+msi2lmp.o: msi2lmp.c msi2lmp.h
+ReadCarFile.o: ReadCarFile.c msi2lmp.h
+ReadFrcFile.o: ReadFrcFile.c msi2lmp.h Forcefield.h
+ReadMdfFile.o: ReadMdfFile.c msi2lmp.h
+SearchAndFill.o: SearchAndFill.c msi2lmp.h Forcefield.h
+WriteDataFile01.o: WriteDataFile01.c msi2lmp.h Forcefield.h
+WriteDataFile05.o: WriteDataFile05.c msi2lmp.h Forcefield.h
diff --git a/tools/msi2lmp/src/ReadCarFile.c b/tools/msi2lmp/src/ReadCarFile.c
new file mode 100644
index 0000000000..5edb407d47
--- /dev/null
+++ b/tools/msi2lmp/src/ReadCarFile.c
@@ -0,0 +1,214 @@
+/*
+*  This function opens the .car file and extracts coordinate information
+*  into the atoms Atom structure
+*/
+
+#include "msi2lmp.h"
+
+#include 
+#include 
+#include 
+
+void ReadCarFile(void)
+{
+  char line[MAX_LINE_LENGTH];  /* Stores lines as they are read in */
+  int k,m,n;                        /* counters */
+  int skip;                        /* lines to skip at beginning of file */
+  double  lowest, highest;        /* temp coordinate finding variables */
+  double total_q;
+  double sq_c;
+  double cos_alpha;  // Added by SLTM Sept 13, 2010
+  double cos_gamma;
+  double sin_gamma;
+  double cos_beta;
+  double sin_beta;
+  double A, B, C;
+
+  /* Open .car file for reading */
+
+  sprintf(line,"%s.car",rootname);
+  if (pflag > 0) printf(" Reading car file: %s\n",line);
+  if( (CarF = fopen(line,"r")) == NULL ) {
+    printf("Cannot open %s\n",line);
+    exit(33);
+  }
+
+  /* Determine Number of molecules & atoms */
+
+  rewind(CarF);
+  no_molecules = -1; /* Set to -1 because counter will be incremented an
+                        extra time at the end of the file */
+
+  fgets(line,MAX_LINE_LENGTH,CarF); /* Read header line */
+
+  /* Check for periodicity, if present, read cell constants */
+
+  if( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"PBC=ON",6) == 0) {
+    periodic = 1;
+    skip = 5; /* Data starts 5 lines from beginning of file */
+    fgets(line,MAX_LINE_LENGTH,CarF); /* Comment line */
+    fgets(line,MAX_LINE_LENGTH,CarF); /* Date stamp */
+    fscanf(CarF,"%*s %lf %lf %lf %lf %lf %lf %*s",
+           &pbc[0],&pbc[1],&pbc[2],&pbc[3],&pbc[4],&pbc[5]);
+
+    // Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM
+    if(pbc[3] != 90.0 || pbc[4] != 90.0 || pbc[5] != 90.0) {
+      TriclinicFlag = 1;
+    } else TriclinicFlag = 0;
+  } else {
+    periodic = 0;
+    skip = 4;
+    if (pflag > 1) {
+      printf("   %s is not a periodic system\n", rootname);
+      printf("   Assigning cell parameters based on coordinates\n");
+    }
+    fgets(line,MAX_LINE_LENGTH, CarF); /* Comment line */
+    fgets(line,MAX_LINE_LENGTH, CarF); /* Date Stamp */
+  }
+
+  /* First pass through file -- Count molecules */
+
+  while(fgets(line,MAX_LINE_LENGTH,CarF) != NULL )
+    if( strncmp(line,"end",3) == 0 )
+      no_molecules++;
+
+  /* Allocate space to keep track of the number of atoms within a molecule */
+
+  no_atoms = (int *) calloc(no_molecules,sizeof(int));
+  if ( no_atoms == NULL ) {
+    printf("Could not allocate memory for no_atoms\n");
+    exit(32);
+  }
+
+  /* Second pass through file -- Count atoms */
+
+  rewind(CarF);
+  for(n=0; n < skip; n++)               /* Skip beginning lines */
+    fgets(line,MAX_LINE_LENGTH,CarF);
+
+  for(n=0; n < no_molecules; n++)
+    while( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"end",3) )
+      no_atoms[n]++;
+
+  for( total_no_atoms=0, n=0; n < no_molecules; n++ )
+    total_no_atoms += no_atoms[n];
+
+  molecule = (struct MoleculeList *) calloc(no_molecules,
+                                            sizeof(struct MoleculeList));
+  if (molecule == NULL) {
+    printf("Unable to allocate memory for molecule structure\n");
+    exit(32);
+  }
+  molecule[0].start = 0;
+  molecule[0].end = no_atoms[0];
+  for (n=1; n < no_molecules; n++) {
+    molecule[n].start = molecule[n-1].end;
+    molecule[n].end = molecule[n].start + no_atoms[n];
+  }
+
+  /* Allocate space for atoms Atom structures */
+
+  atoms = (struct Atom *) calloc(total_no_atoms,sizeof(struct Atom));
+  if( atoms == NULL ) {
+    printf("Could not allocate memory for AtomList\n");
+    exit(32);
+  }
+
+  /* Third pass through file -- Read+Parse Car File */
+
+  rewind(CarF);
+  for(n=0; n < skip; n++)
+    fgets(line,MAX_LINE_LENGTH,CarF);
+
+  for(m=0; m < no_molecules; m++) {
+    for(k=molecule[m].start; k <
+          molecule[m].end; k++) {
+
+      atoms[k].molecule = m;
+      atoms[k].no = k;
+
+      fscanf(CarF,"%s %lf %lf %lf %*s %d %s %s %f",
+             atoms[k].name,
+             &(atoms[k].x[0]),
+             &(atoms[k].x[1]),
+             &(atoms[k].x[2]),
+             &(atoms[k].molecule),
+             atoms[k].potential,
+             atoms[k].element,
+             &(atoms[k].q));
+    }
+    fgets(line,MAX_LINE_LENGTH,CarF);
+    fgets(line,MAX_LINE_LENGTH,CarF);
+
+  } /* End m (molecule) loop */
+
+  for (total_q=0.0,k=0; k < total_no_atoms; k++)
+    total_q += atoms[k].q;
+
+  if (pflag > 1) {
+    printf("   There are %d atoms in %d molecules in this file\n",
+           total_no_atoms,no_molecules);
+    printf("   The total charge in the system is %7.3f.\n\n",total_q);
+  }
+
+  /* Search coordinates to find lowest and highest for x, y, and z */
+
+  if (periodic == 0) {
+    // Added if/else statment STLM Oct 5 2010
+    if (TriclinicFlag == 0) {
+      for ( k = 0; k < 3; k++) {
+        lowest  = atoms[0].x[k];
+        highest = atoms[0].x[k];
+
+        for ( m = 1; m < total_no_atoms; m++) {
+          if (atoms[m].x[k] < lowest)  lowest = atoms[m].x[k];
+          if (atoms[m].x[k] > highest) highest = atoms[m].x[k];
+        }
+        pbc[k] = lowest;
+        pbc[k+3] = highest;
+      }
+    } else {
+      printf("This tool only works for periodic systems with triclinic boxes");
+      exit(32);
+    }
+
+  } else {
+    // Modified lines 176 - 201 Oct 5th 2010
+    if (TriclinicFlag == 0) {
+      for (k=0; k < 3; k++) {
+        pbc[k+3] = pbc[k];
+        pbc[k] = 0.0;
+      }
+    } else {
+      sq_c = pbc[2]*pbc[2];
+      cos_alpha = cos(pbc[3]*PI_180);
+      cos_gamma = cos(pbc[5]*PI_180);
+      sin_gamma = sin(pbc[5]*PI_180);
+      cos_beta =  cos(pbc[4]*PI_180);
+      sin_beta =  sin(pbc[4]*PI_180);
+      if (pflag > 1) {
+        printf("pbc[3] %f pbc[4] %f pbc[5] %f\n", pbc[3] ,pbc[4] ,pbc[5]);
+        printf("cos_alpha %f cos_beta %f cos_gamma %f\n", cos_alpha ,cos_beta ,cos_gamma);
+      }
+      A = pbc[0];
+      B = pbc[1];
+      C = pbc[2];
+
+
+      pbc[0] = A;
+      pbc[1] = B*sin_gamma;
+      pbc[2] = sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma);
+      pbc[3] = B * cos_gamma; // This is xy SLTM
+      pbc[4] = C * cos_beta; // This is xz SLTM
+      pbc[5] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; // This is yz SLTM
+    }
+  }
+
+  /* Close .car file */
+
+  if (fclose(CarF) !=0) {
+    printf("Error closing %s.car\n", rootname);
+    exit(31);
+  }
+}
+/* End ReadCarFile() */
diff --git a/tools/msi2lmp/src/ReadFrcFile.c b/tools/msi2lmp/src/ReadFrcFile.c
new file mode 100644
index 0000000000..79e5a3256f
--- /dev/null
+++ b/tools/msi2lmp/src/ReadFrcFile.c
@@ -0,0 +1,89 @@
+/*
+*   This routine reads the data from a .frc forcefield file and stores it in
+*   dynamically allocated memory. This allows for fast searches of the
+*   file.
+*
+*/
+
+#include "msi2lmp.h"
+#include "Forcefield.h"
+
+#include 
+
+struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw,ff_bond, ff_ang, ff_tor, ff_oop,
+  ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
+
+
+void ReadFrcFile(void)
+{
+  /* Open Forcefield File */
+  if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) {
+    fprintf(stderr,"Cannot open %s\n", FrcFileName);
+    exit(72);
+  }
+  InitializeItems(); /* sets keywords, number of members and number of
+                        parameters for each structure */
+  /* allocate memory to and search and fill each structure */
+
+
+  SearchAndFill(&ff_atomtypes);
+  SearchAndFill(&equivalence);
+  SearchAndFill(&ff_vdw);
+  SearchAndFill(&ff_bond);
+  SearchAndFill(&ff_ang);
+  SearchAndFill(&ff_tor);
+  SearchAndFill(&ff_oop);
+
+  if (forcefield != 1) {  /* Skip cross terms for class I */
+    SearchAndFill(&ff_bonbon);
+    SearchAndFill(&ff_bonang);
+    SearchAndFill(&ff_angtor);
+    SearchAndFill(&ff_angangtor);
+    SearchAndFill(&ff_endbontor);
+    SearchAndFill(&ff_midbontor);
+    SearchAndFill(&ff_bonbon13);
+    SearchAndFill(&ff_angang);
+  }
+  if (pflag > 1) {
+
+    fprintf(stderr,"\n Item %s has %d entries\n",
+            ff_atomtypes.keyword,ff_atomtypes.entries);
+    fprintf(stderr," Item %s has %d entries\n",
+            equivalence.keyword,equivalence.entries);
+    fprintf(stderr," Item %s has %d entries\n",
+            ff_vdw.keyword,ff_vdw.entries);
+    fprintf(stderr," Item %s has %d entries\n",
+            ff_bond.keyword,ff_bond.entries);
+    fprintf(stderr," Item %s has %d entries\n",
+            ff_ang.keyword,ff_ang.entries);
+    if (forcefield > 1) {
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_bonbon.keyword,ff_bonbon.entries);
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_bonang.keyword,ff_bonang.entries);
+    }
+    fprintf(stderr," Item %s has %d entries\n",
+            ff_tor.keyword,ff_tor.entries);
+    if (forcefield > 1) {
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_angtor.keyword,ff_angtor.entries);
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_angangtor.keyword,ff_angangtor.entries);
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_endbontor.keyword,ff_endbontor.entries);
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_midbontor.keyword,ff_midbontor.entries);
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_bonbon13.keyword,ff_bonbon13.entries);
+    }
+    fprintf(stderr," Item %s has %d entries\n",
+            ff_oop.keyword,ff_oop.entries);
+    if (forcefield > 1) {
+      fprintf(stderr," Item %s has %d entries\n",
+              ff_angang.keyword,ff_angang.entries);
+    }
+    fprintf(stderr,"\n");
+  }
+  fclose(FrcF);
+}
+
diff --git a/tools/msi2lmp/src/ReadMdfFile.c b/tools/msi2lmp/src/ReadMdfFile.c
new file mode 100644
index 0000000000..956c5f8f65
--- /dev/null
+++ b/tools/msi2lmp/src/ReadMdfFile.c
@@ -0,0 +1,421 @@
+/******************************
+*
+*  This function opens the .mdf file and extracts connectivity information
+*  into the atoms Atom structure.  It also updates the charge from the .car
+*  file because the charge in the .mdf file has more significant figures.
+*
+*/
+
+#include "msi2lmp.h"
+
+#include 
+#include 
+#include 
+
+
+/* Prototype for function to process a single atom
+   Returns int that flags end of data file */
+
+static int get_molecule(char line[], int connect_col_no,
+                        int q_col_no, int *counter);
+
+/* Prototype for function that takes connectivty record as stated in
+   .mdf file and fills in any default values */
+static void MakeConnectFullForm(int *counter);
+
+/* prototype for function to clean strange characters out of strings */
+
+static void clean_string(char *);
+
+static int blank_line(char *line)
+{
+  while (*line != '\0') {
+    if (isalnum((int) *line)) return 0;
+    ++line;
+  }
+  return 1;
+}
+
+void ReadMdfFile(void)
+{
+  char line[MAX_LINE_LENGTH];        /* Temporary storage for reading lines */
+  char *col_no;                /* Pointer to column number stored as char */
+  char *col_name;                /* Pointer to column name */
+  int connect_col_no = 0;        /* Column number where connection info begins */
+  int q_col_no = 0;                /* Column number containg charge information */
+  int atom_counter=0;          /* Keeps track of current atom number */
+
+  int i,j,k,kk,l,n,match,match2,status;
+  char *temp_string;
+  char *temp_residue;
+  char *temp_atom_name;
+  char *sptr;
+  unsigned char at_end = 0;
+
+  /* Open .mdf file for reading */
+
+
+  sprintf(line,"%s.mdf",rootname);
+  if (pflag > 0) printf(" Reading mdf file: %s\n",line);
+  if ((MdfF = fopen(line,"r")) == NULL ) {
+    printf("Cannot open %s\n",line);
+    exit(41);
+  }
+
+  while (!at_end) {
+
+    sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
+
+    if (sptr != NULL) {
+
+      clean_string(line);
+
+      if (strncmp(line,"#end",4) == 0) {
+        at_end = 1;
+      } else if (strncmp(line,"@column",7) == 0) {
+
+        temp_string = strtok(line," ");
+        col_no = strtok(NULL," ");
+        col_name = strtok(NULL," ");
+        if (strncmp(col_name,"charge",6) == 0) {
+          if (strlen(col_name) < 8) {
+            q_col_no = atoi(col_no);
+          }
+        } else if (strncmp(col_name,"connect",7) == 0) {
+          connect_col_no = atoi(col_no);
+        }
+      } else if (strncmp(line,"@molecule",9) == 0) {
+
+        if ((q_col_no == 0) | (connect_col_no == 0)) {
+          printf("Unable to process molecule without knowing charge\n");
+          printf("and connections columns\n");
+          exit(42);
+        }
+        sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
+        status = get_molecule(line,connect_col_no,q_col_no,&atom_counter);
+        if (status == 0) {
+          printf("Trouble reading molecule - exiting\n");
+          exit(43);
+        }
+      }
+    } else {
+      printf("End of File found or error reading line\n");
+      at_end = 1;
+    }
+  }
+
+  /* Next build list of residues for each molecule This will
+     facilitate assigning connections numbers as well as figuring
+     out bonds, angles, etc.  This first loop just figures out the
+     number of residues in each molecule and allocates memory to
+     store information for each residue. The second loop fills
+     in starting and ending atom positions for each residue
+  */
+
+  temp_string = (char *)calloc(16,sizeof(char));
+
+  for (n=0; n < no_molecules; n++) {
+    molecule[n].no_residues = 1;
+
+    strncpy(temp_string,atoms[molecule[n].start].residue_string,16);
+    for (i=molecule[n].start+1; i < molecule[n].end; i++) {
+      if (strncmp(temp_string,atoms[i].residue_string,16) != 0) {
+        molecule[n].no_residues++;
+        strncpy(temp_string,atoms[i].residue_string,16);
+      }
+    }
+
+    molecule[n].residue = (struct ResidueList *)
+      calloc(molecule[n].no_residues, sizeof(struct ResidueList));
+
+    if (molecule[n].residue == NULL) {
+      printf("Unable to allocate memory for residue list - molecule %d\n",n);
+      exit(44);
+    }
+  }
+  for (n=0; n < no_molecules; n++) {
+    j = 0;
+    strncpy(molecule[n].residue[j].name,
+            atoms[molecule[n].start].residue_string,16);
+
+    molecule[n].residue[j].start = molecule[n].start;
+    for (i=molecule[n].start+1; i < molecule[n].end; i++) {
+      if (strncmp(molecule[n].residue[j].name,
+                  atoms[i].residue_string,16) != 0) {
+
+        molecule[n].residue[j].end = i;
+        molecule[n].residue[++j].start = i;
+        strncpy(molecule[n].residue[j].name,atoms[i].residue_string,16);
+      }
+    }
+    molecule[n].residue[j].end = molecule[n].end;
+    /*
+      printf("Molecule %d has %d residues",n,molecule[n].no_residues);
+      for (i=0; i < molecule[n].no_residues; i++) {
+      printf(" %s",molecule[n].residue[i].name);
+      }
+      printf("\n");
+      for (i=molecule[n].start; i < molecule[n].end; i++) {
+      printf(" atom %d residue %s\n",i,atoms[i].residue_string);
+      }
+      printf(" residue %s start %d end %d\n",molecule[n].residue[i].name,
+      molecule[n].residue[i].start,molecule[n].residue[i].end);
+      }
+    */
+  }
+
+  /* Assign atom names in connections[] to corresponding atom numbers */
+
+  for (n=0; n < no_molecules; n++) {
+    for (j=0; j < molecule[n].no_residues; j++) {
+      for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
+           i++) {
+        for (l=0; l < atoms[i].no_connect; l++) {
+          strncpy(temp_string,atoms[i].connections[l],16);
+          temp_residue = strtok(temp_string,":");
+          temp_atom_name = strtok(NULL,"%");
+
+          if (strcmp(temp_residue,molecule[n].residue[j].name) == 0) {
+
+            /* atom and connection are part of same residue
+               Search names on just that residue            */
+
+            k = molecule[n].residue[j].start;
+            match = 0;
+            while (!match && (k < molecule[n].residue[j].end)) {
+              if (strcmp(atoms[k].name,temp_atom_name) == 0) {
+                atoms[i].conn_no[l] = k;
+                match = 1;
+              } else
+                k++;
+            }
+            if (match == 0) {
+              printf("Unable to resolve atom number of atom %d conn %d string %s:%s\n"
+                     " Something is wrong in the MDF file\n",
+                     i,l,temp_residue,temp_atom_name);
+              exit(45);
+            }
+          } else {
+
+            /* atom and connection are on different residues
+               First find the residue that the connection is
+               on then loop over its atoms
+            */
+
+            k=0;
+            match = 0;
+            while (!match && (k < molecule[n].no_residues)) {
+              if (strcmp(temp_residue,molecule[n].residue[k].name) == 0) {
+                kk = molecule[n].residue[k].start;
+                match2 = 0;
+                while (!match2 && (kk < molecule[n].residue[k].end)) {
+                  if (strcmp(atoms[kk].name,temp_atom_name) == 0) {
+                    atoms[i].conn_no[l] = kk;
+                    match2 = 1;
+                  } else
+                    kk++;
+                }
+                if (match2 == 0) {
+                  printf("Unable to resolve atom number of atom %d conn %d string %s\n"
+                         " Something is wrong in the MDF file\n",
+                         i,l,atoms[i].connections[l]);
+                  exit(46);
+                }
+                match = 1;
+              } else
+                k++;
+            }
+            if (match == 0) {
+              printf("Unable to find residue associated with conn %d %s on atom %d\n"
+                     " Something is wrong in the MDF file\n", l,atoms[i].connections[l],i);
+              exit(47);
+            }
+          } /* end if */
+        } /* l - loop over connections on atom i */
+      } /* i - loop on atoms in residue j molecule n */
+    } /* j - loop on residues in molecule n */
+  } /* n - loop over molecules */
+
+  free(temp_string);
+  /*
+    for (n=0; n < no_molecules; n++) {
+
+    printf("Molecule %d has %d residues\n",n,molecule[n].no_residues);
+    for (j=0; j < molecule[n].no_residues; j++) {
+    printf(" Residue %d named %s\n",j,molecule[n].residue[j].name);
+    for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
+    i++) {
+    printf("  Atom %d type %s connected to ",i,atoms[i].potential);
+    for (l=0; l < atoms[i].no_connect; l++) printf(" %d ",
+    atoms[i].conn_no[l]);
+    printf("\n");
+    }
+    }
+    }
+
+  */
+
+  /* Close .mdf file */
+
+  if (fclose(MdfF) !=0) {
+    printf("Error closing %s.car\n", rootname);
+    exit(1);
+  }
+
+} /* End ReadMdfFile function */
+
+/*--------------------- get_molecule Function-----------------------*/
+
+int get_molecule(char *line, int connect_col_no, int q_col_no,
+                 int *counter)
+{
+  char *cur_field;        /* For storing current string token */
+  int i;                 /* Used in loop counters */
+  int connect_no;      /* Connection number within atom */
+  int r_val = 1;        /* Return value.  1 = successful
+                           0 = EOF encountered */
+  /* Loop over atoms */
+
+  /* blank line signals end of molecule*/
+  while(!blank_line(fgets(line,MAX_LINE_LENGTH,MdfF))) {
+    /*  while(strlen(fgets(line,MAX_LINE_LENGTH,MdfF)) > 2) { */
+
+    clean_string(line);
+
+    /* Get atom name */
+    cur_field = strtok(line,":");
+    sscanf(cur_field, "%s", atoms[*counter].residue_string);
+    cur_field = strtok(NULL," ");
+    /* Compare atom name with that in .car file */
+    if (strcmp(atoms[*counter].name, cur_field)) {
+      printf("Names %s from .car file and %s from .mdf file do not match\n",
+             atoms[*counter].name, cur_field);
+      printf("counter = %d\n",*counter);
+      printf("Program Terminating\n");
+      exit(4);
+    }
+
+    /* Skip unwanted fields until charge column, then update charge */
+
+    for (i=1; i < q_col_no; i++) strtok(NULL," ");
+    cur_field = strtok(NULL, " ");
+    atoms[*counter].q = atof(cur_field);
+
+    /* Continue skipping unwanted fields until connectivity records begin */
+
+    for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL," ");
+
+    /* Process connections */
+
+    connect_no = 0; /* reset connections counter */
+    while ((cur_field = strtok(NULL," ")) && (connect_no < MAX_CONNECTIONS)) {
+      sscanf(cur_field, "%s", atoms[*counter].connections[connect_no++]);
+    }
+    atoms[*counter].no_connect = connect_no;
+    MakeConnectFullForm(counter);
+    (*counter)++;
+
+  } /* End atom processing loop */
+
+  return r_val;
+
+} /* End get_molecule function */
+
+
+
+ /*------------------------MakeConnectFullForm Function--------------------*/
+
+void MakeConnectFullForm(int *counter) {
+
+  /* This function processes the connection names after all connections
+     for an atom have been read in.
+     It replaces any short forms that use implied default values
+     with the full form connectivity record */
+
+  int i;                /* Counter for character array */
+  int j;                /* loop counter */
+  char tempname[MAX_STRING];   /* name of connection */
+  char tempcell[10];   /* Values from connectivity record */
+  char tempsym[5];              /* " " */
+  char tempbo[6];               /* " " */
+  char *charptr;
+
+  for ( j = 0; j < atoms[*counter].no_connect; j++) {
+    /* If not full name, make name full */
+    if (strchr(atoms[*counter].connections[j],':') == NULL) {
+      strcpy(tempname,atoms[*counter].residue_string);
+      strcat(tempname,":");
+      strcat(tempname,
+             atoms[*counter].connections[j]);
+      sscanf(tempname, "%s",
+             atoms[*counter].connections[j]);
+    }
+    else
+      sscanf(atoms[*counter].connections[j], "%s", tempname);
+    /* Set cell variables */
+
+    i=0;
+    charptr = (strchr(tempname,'%'));
+    if (charptr != NULL) {
+      while ( *charptr!='#' && *charptr!='/' && *charptr!='\000')
+        tempcell[i++] = *(charptr++);
+      tempcell[i] = '\000';
+    }
+    else
+      strcpy(tempcell, "%000");
+
+    /* Set symmetry variables
+       -- If not 1, cannot handle at this time */
+
+    i = 0;
+    charptr = (strchr(tempname,'#'));
+    if (charptr != NULL)  {
+      while (*charptr != '/' && *charptr !='\000') {
+        tempsym[i++] = *(charptr++);
+        if ((i==2) && (tempsym[1] != '1')) {
+          printf("Msi2LMP is not equipped to handle symmetry operations\n");
+          exit(5);
+        }
+      }
+      tempsym[i] = '\000';
+    }
+    else
+      strcpy(tempsym, "#1");
+
+    /* Set bond order and record in data structure */
+
+    i = 0;
+    charptr = strchr(tempname,'/');
+    if (charptr != NULL) {
+      charptr++;
+      while (*charptr != '\000')
+        tempbo[i++] = *(charptr++);
+      tempbo[i] = '\000';
+    } else strcpy(tempbo, "1.0");
+
+    atoms[*counter].bond_order[j] = atof(tempbo);
+
+    /* Build connection name and store in atoms data structure */
+
+    strtok( tempname, "%#/");
+    strcat( tempname, tempcell);
+    strcat( tempname, tempsym);
+    strcat( tempname, "/");
+    strcat( tempname, tempbo);
+    if (strlen(tempname) > 25) printf("tempname overrun %s\n",tempname);
+    sscanf( tempname, "%s", atoms[*counter].connections[j]);
+  }/*End for loop*/
+}/* End function MakeNameLong
+  */
+
+void clean_string(char *string) {
+  int i,n;
+  short k;
+
+  n = strlen(string);
+  for (i=0; i < n; i++) {
+    k = (short)string[i];
+    if ((k<32) | (k>127)) string[i] = '\0';
+  }
+}
+
diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c
new file mode 100644
index 0000000000..8025edd6f7
--- /dev/null
+++ b/tools/msi2lmp/src/SearchAndFill.c
@@ -0,0 +1,228 @@
+/****************************
+*
+* This function first allocates memory to the forcefield item
+* structures and then reads parameters from the forcefield file into the
+* allocated memory
+*
+*/
+
+#include "msi2lmp.h"
+#include "Forcefield.h"
+
+#include 
+#include 
+#include 
+
+static int blank_line(char *line)
+{
+  while (*line != '\0') {
+    if (isalnum((int) *line)) return 0;
+    ++line;
+  }
+  return 1;
+}
+
+static unsigned char string_match(char *,char *);
+
+void SearchAndFill(struct FrcFieldItem *item)
+{
+  int i,j;  /* counters */
+  int got_it = 0;
+  int ctr = 0;
+  long file_pos;
+  char line[MAX_LINE_LENGTH] = "empty";
+  char *charptr,*status;
+
+  /***********************ALLOCATE MEMORY FOR STRUCTURE ********************/
+
+  /* Read and discard lines until keyword is found */
+
+  rewind(FrcF);
+  while (got_it == 0) {
+    status = fgets( line, MAX_LINE_LENGTH, FrcF );
+    if (status == NULL) {
+      fprintf(stderr," Unable to find forcefield keyword %s\n",item->keyword);
+      fprintf(stderr," Check consistency of forcefield name and class \n");
+      fprintf(stderr," Exiting....\n");
+      exit(1);
+    }
+    if (line[0] == '#') {
+      if (string_match(strtok(line," '\t'("),item->keyword)) got_it = 1;
+    }
+    /*     if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */
+  }
+
+  file_pos = ftell(FrcF);
+
+  /* Count the number of lines until next item is found */
+
+  while( strncmp(fgets(line,MAX_LINE_LENGTH,FrcF), "#", 1) != 0 )
+    ctr++;
+
+  /* Allocate the memory using calloc */
+
+  item->data = (struct FrcFieldData *)calloc(ctr, sizeof(struct FrcFieldData));
+
+  if (item->data == NULL) {
+    fprintf(stderr,"Could not allocate memory to %s\n", item->keyword);
+    exit(2);
+  }
+
+  /********************FILL PARAMETERS AND EQUIVALENCES ********************/
+
+  /* Read lines until keyword is found */
+
+  fseek(FrcF,file_pos,SEEK_SET);
+  strcpy(line,"empty");
+
+  /* Read lines until data starts (when !--- is found) */
+
+  ctr = 0;
+  while ( strncmp(line,"!---", 4) != 0 ) {
+    fgets(line, MAX_LINE_LENGTH, FrcF);
+  }
+
+  /* Get first line of data that isn't commented out */
+
+  fgets(line, MAX_LINE_LENGTH, FrcF);
+  while (strncmp(line,"!",1) == 0) {
+    fgets( line, MAX_LINE_LENGTH, FrcF);
+  }
+
+  /* Read data into structure */
+
+  while( strncmp( line, "#", 1 ) != 0 ) {
+
+    float version;
+    int reference,replace;
+    char atom_types[5][5];
+    double parameters[8];
+
+    /* version number and reference number */
+
+    version = atof(strtok(line, " "));
+    reference = atoi(strtok(NULL, " "));
+
+    /* equivalences */
+
+    for(i = 0; i < item->number_of_members; i++ ) {
+      sscanf(strtok(NULL, " "), "%s", atom_types[i]);
+    }
+
+    /* parameters -- Because of symmetrical terms, bonang, angtor, and
+       endbontor have to be treated carefully */
+
+    for( i = 0; i < item->number_of_parameters; i++ ) {
+      charptr = strtok(NULL, " ");
+      if(charptr == NULL) {
+        for ( j = i; j < item->number_of_parameters; j++ )
+          parameters[j] = parameters[j-i];
+        break;
+      }
+      else {
+        parameters[i] = atof(charptr);
+      }
+    }
+    /* Search for matching sets of atom types.
+       If found and the version number is greater, substitute
+       the current set of parameters in place of the found set.
+       Otherwise, add the current set of parameters to the
+       list.
+    */
+    replace = ctr;
+    for (j=0; j < ctr; j++) {
+
+      int k=0;
+      int match = 1;
+      while (match && (k < item->number_of_members)) {
+        if (strncmp(item->data[j].ff_types[k],atom_types[k],5) == 0)
+          k++;
+        else
+          match = 0;
+      }
+      if (match == 1) {
+        replace = j;
+        break;
+      }
+    }
+    if (replace != ctr) {
+      if (version > item->data[replace].ver) {
+
+        if (pflag > 1) {
+          fprintf(stderr," Using higher version of parameters for");
+          fprintf(stderr," %s  ",item->keyword);
+          for (i=0; i < item->number_of_members; i++)
+            fprintf(stderr,"%s ",atom_types[i]);
+          fprintf(stderr," version %3.2f\n",version);
+        }
+
+        item->data[replace].ver = version;
+        item->data[replace].ref = reference;
+        for (i=0; i < item->number_of_members; i++) {
+          strncpy(item->data[replace].ff_types[i],atom_types[i],5);
+        }
+        for (i=0; i < item->number_of_parameters; i++) {
+          item->data[replace].ff_param[i] = parameters[i];
+        }
+      } else {
+        if (pflag > 1) {
+          fprintf(stderr," Using higher version of parameters for");
+          fprintf(stderr," %s  ",item->keyword);
+          for (i=0; i < item->number_of_members; i++)
+            fprintf(stderr,"%s ",item->data[replace].ff_types[i]);
+          fprintf(stderr," version %3.2f\n",item->data[replace].ver);
+        }
+      }
+    } else {
+      item->data[ctr].ver = version;
+      item->data[ctr].ref = reference;
+      for (i=0; i < item->number_of_members; i++) {
+        strncpy(item->data[ctr].ff_types[i],atom_types[i],5);
+      }
+      for (i=0; i < item->number_of_parameters; i++) {
+        item->data[ctr].ff_param[i] = parameters[i];
+      }
+      ctr++;
+    }
+    fgets( line, MAX_LINE_LENGTH, FrcF);
+    /*if blank line encountered, get next */
+    while((blank_line(line)) ||
+          (strncmp(line,"!",1) == 0)) {
+      status = fgets( line, MAX_LINE_LENGTH, FrcF);
+      if (status == NULL) break;
+    }
+  }
+  item->entries = ctr;
+
+  /*Debugging
+    fprintf(stderr,"\n%s\n", item->keyword);
+    for(i=0;inumber_of_members;j++)
+    fprintf(stderr,"%3s ", item->data[i].ff_equiv[j]);
+    fprintf(stderr,"     ");
+    for(j=0;jnumber_of_parameters;j++)
+    fprintf(stderr,"%10.5f ",item->data[i].ff_param[j]);
+    fprintf(stderr,"\n");
+    }
+  */
+}
+
+unsigned char string_match(char *string1,char *string2)
+{
+  int len1,len2;
+
+  len1 = strlen(string1);
+  len2 = strlen(string2);
+
+  if (len1 != len2) {
+    return 0;
+  }
+  else {
+    if (strncmp(string1,string2,len1) == 0) {
+      return 1;
+    }
+    else {
+      return 0;
+    }
+  }
+}
diff --git a/tools/msi2lmp/src/WriteDataFile01.c b/tools/msi2lmp/src/WriteDataFile01.c
new file mode 100644
index 0000000000..7487bb677c
--- /dev/null
+++ b/tools/msi2lmp/src/WriteDataFile01.c
@@ -0,0 +1,331 @@
+/*
+*  This function creates and writes the data file to be used with LAMMPS
+*/
+
+#include "msi2lmp.h"
+#include "Forcefield.h"
+
+#include 
+
+void WriteDataFile01(char *nameroot,int forcefield)
+{
+  int i,j,k,m;
+  char line[MAX_LINE_LENGTH];
+  FILE *DatF;
+
+  /* Open data file */
+
+  sprintf(line,"%s.lammps01",rootname);
+  if (pflag > 0) printf(" Writing LAMMPS 2001 data file: %s\n",line);
+  if( (DatF = fopen(line,"w")) == NULL ) {
+    printf("Cannot open %s\n",line);
+    exit(52);
+  }
+
+  if (forcefield == 1) total_no_angle_angles = 0;
+
+  fprintf(DatF, "LAMMPS data file for %s\n\n", nameroot);
+  fprintf(DatF, " %6d atoms\n", total_no_atoms);
+  fprintf(DatF, " %6d bonds\n", total_no_bonds);
+  fprintf(DatF, " %6d angles\n",total_no_angles);
+  fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
+  fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
+  fprintf(DatF, "\n");
+
+
+  fprintf(DatF, " %3d atom types\n", no_atom_types);
+  if (no_bond_types > 0)
+    fprintf(DatF, " %3d bond types\n", no_bond_types);
+  if (no_angle_types> 0)
+    fprintf(DatF, " %3d angle types\n", no_angle_types);
+  if (no_dihedral_types > 0) fprintf  (DatF," %3d dihedral types\n",
+                                       no_dihedral_types);
+  if (forcefield > 1) {
+    if ((no_oop_types + no_angleangle_types) > 0)
+      fprintf  (DatF, " %3d improper types\n",
+                no_oop_types + no_angleangle_types);
+  }
+  else {
+    if (no_oop_types > 0)
+      fprintf  (DatF, " %3d improper types\n", no_oop_types);
+  }
+
+  fprintf(DatF, "\n");
+  fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]);
+  fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]);
+  fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]);
+
+  /* MASSES */
+
+
+  fprintf(DatF, "\nMasses\n\n");
+  for(k=0; k < no_atom_types; k++)
+    fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
+  fprintf(DatF, "\n");
+
+
+  /* COEFFICIENTS */
+
+  fprintf(DatF,"Nonbond Coeffs\n\n");
+  for (i=0; i < no_atom_types; i++) {
+    fprintf(DatF, " %3i ", i+1);
+    for ( j = 0; j < 2; j++)
+      fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
+    fprintf(DatF, "\n");
+  }
+  fprintf(DatF, "\n");
+
+  if (no_bond_types > 0) {
+    if (forcefield == 1) m = 2;
+    if (forcefield == 2) m = 4;
+
+    fprintf(DatF,"Bond Coeffs\n\n");
+    for (i=0; i < no_bond_types; i++) {
+      fprintf(DatF, "%3i ", i+1);
+      for ( j = 0; j < m; j++)
+        fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
+      fprintf(DatF,"\n");
+    }
+    fprintf(DatF, "\n");
+  }
+
+  if (no_angle_types > 0) {
+
+    m = 2; /* forcefield == 1 */
+    if (forcefield == 2) m = 4;
+
+    fprintf(DatF,"Angle Coeffs\n\n");
+    for (i=0; i < no_angle_types; i++) {
+      fprintf(DatF, "%3i ", i+1);
+      for ( j = 0; j < m; j++)
+
+        fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
+      fprintf(DatF,"\n");
+    }
+    fprintf(DatF, "\n");
+  }
+
+  if (no_dihedral_types > 0) {
+    m = 3; /* forcefield == 1 */
+    if (forcefield == 2) m = 6;
+
+    fprintf(DatF,"Dihedral Coeffs\n\n");
+    for (i=0; i < no_dihedral_types; i++) {
+      fprintf(DatF, "%3i ", i+1);
+      for ( j = 0; j < m; j++)
+        fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]);
+      fprintf(DatF,"\n");
+    }
+    fprintf(DatF, "\n");
+  }
+  if (forcefield == 1) {
+    if (no_oop_types > 0) {
+      fprintf(DatF,"Improper Coeffs\n\n");
+      for (i=0; i < no_oop_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+  }
+  else if (forcefield == 2) {
+    if ((no_oop_types + no_angleangle_types) > 0) {
+      fprintf(DatF,"Improper Coeffs\n\n");
+      for (i=0; i < no_oop_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 2; j++)
+          fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
+        fprintf(DatF, "\n");
+      }
+      for (i=0; i < no_angleangle_types; i++) {
+        fprintf(DatF, "%3i ", i+no_oop_types+1);
+        for ( j = 0; j < 2; j++)
+          fprintf(DatF, "%10.4f ", 0.0);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+  }
+  if (forcefield == 2) {
+
+    if (no_angle_types > 0) {
+      fprintf(DatF,"BondBond Coeffs\n\n");
+      for (i=0; i < no_angle_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"BondAngle Coeffs\n\n");
+
+      for (i=0; i < no_angle_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 4; j++)
+          fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+
+    if ((no_oop_types+no_angleangle_types) > 0) {
+      fprintf(DatF,"AngleAngle Coeffs\n\n");
+      for (i=0; i < no_oop_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 6; j++)
+          fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
+        fprintf(DatF, "\n");
+      }
+      for (i=0; i < no_angleangle_types; i++) {
+        fprintf(DatF, "%3i ", i+no_oop_types+1);
+        for ( j = 0; j < 6; j++)
+          fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+
+    if (no_dihedral_types > 0) {
+      fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          fprintf(DatF,"%10.4f ",
+                  dihedraltypes[i].angleangledihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"EndBondTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%i ", i+1);
+        for ( j = 0; j < 8; j++)
+          fprintf(DatF, "%10.4f ",
+                  dihedraltypes[i].endbonddihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 4; j++)
+          fprintf(DatF,"%10.4f ",
+                  dihedraltypes[i].midbonddihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+
+      fprintf(DatF,"BondBond13 Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          fprintf(DatF, "%10.4f ",
+                  dihedraltypes[i].bond13_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"AngleTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 8; j++)
+          fprintf(DatF, "%10.4f ",
+                  dihedraltypes[i].angledihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+  }
+
+  /*--------------------------------------------------------------------*/
+
+  /* ATOMS */
+
+  fprintf(DatF, "Atoms\n\n");
+  for(k=0; k < total_no_atoms; k++) {
+    fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n",
+            k+1,
+            atoms[k].molecule,
+            atoms[k].type+1,
+            atoms[k].q,
+            atoms[k].x[0],
+            atoms[k].x[1],
+            atoms[k].x[2]);
+  }
+  fprintf(DatF, "\n");
+
+  /***** BONDS *****/
+
+  if (total_no_bonds > 0) {
+    fprintf(DatF, "Bonds\n\n");
+    for(k=0; k < total_no_bonds; k++)
+      fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
+              bonds[k].type+1,
+              bonds[k].members[0]+1,
+              bonds[k].members[1]+1);
+    fprintf(DatF,"\n");
+  }
+
+  /***** ANGLES *****/
+
+  if (total_no_angles > 0) {
+    fprintf(DatF, "Angles\n\n");
+    for(k=0; k < total_no_angles; k++)
+      fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
+              angles[k].type+1,
+              angles[k].members[0]+1,
+              angles[k].members[1]+1,
+              angles[k].members[2]+1);
+    fprintf(DatF, "\n");
+  }
+
+
+  /***** TORSIONS *****/
+
+  if (total_no_dihedrals > 0)   {
+    fprintf(DatF,"Dihedrals\n\n");
+    for(k=0; k < total_no_dihedrals; k++)
+      fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
+              dihedrals[k].type+1,
+              dihedrals[k].members[0]+1,
+              dihedrals[k].members[1]+1,
+              dihedrals[k].members[2]+1,
+              dihedrals[k].members[3]+1);
+    fprintf(DatF, "\n");
+  }
+
+  /***** OUT-OF-PLANES *****/
+
+  if (total_no_oops+total_no_angle_angles > 0) {
+    fprintf(DatF,"Impropers\n\n");
+    for (k=0; k < total_no_oops; k++)
+      fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
+              oops[k].type+1,
+              oops[k].members[0]+1,
+              oops[k].members[1]+1,
+              oops[k].members[2]+1,
+              oops[k].members[3]+1);
+    if (forcefield == 2) {
+      for (k=0; k < total_no_angle_angles; k++)
+        fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
+                angleangles[k].type+no_oop_types+1,
+                angleangles[k].members[0]+1,
+                angleangles[k].members[1]+1,
+                angleangles[k].members[2]+1,
+                angleangles[k].members[3]+1);
+    }
+    fprintf(DatF, "\n");
+  }
+
+  /* Close data file */
+
+  if (fclose(DatF) !=0) {
+    printf("Error closing %s.lammps01\n", rootname);
+    exit(51);
+  }
+}
diff --git a/tools/msi2lmp/src/WriteDataFile05.c b/tools/msi2lmp/src/WriteDataFile05.c
new file mode 100644
index 0000000000..e8396a8618
--- /dev/null
+++ b/tools/msi2lmp/src/WriteDataFile05.c
@@ -0,0 +1,350 @@
+/*
+*  This function creates and writes the data file to be used with LAMMPS
+*/
+
+#include "msi2lmp.h"
+#include "Forcefield.h"
+
+#include 
+
+void WriteDataFile05(char *nameroot,int forcefield)
+{
+  int i,j,k,m;
+  char line[MAX_LINE_LENGTH];
+  FILE *DatF;
+
+  /* Open data file */
+
+  sprintf(line,"%s.lammps05",rootname);
+  if (pflag > 0) printf(" Writing LAMMPS 2005 data file: %s\n",line);
+  if( (DatF = fopen(line,"w")) == NULL ) {
+    printf("Cannot open %s\n",line);
+    exit(62);
+  }
+
+  if (forcefield == 1) total_no_angle_angles = 0;
+
+  fprintf(DatF, "LAMMPS 2005 data file for %s\n\n", nameroot);
+  fprintf(DatF, " %6d atoms\n", total_no_atoms);
+  fprintf(DatF, " %6d bonds\n", total_no_bonds);
+  fprintf(DatF, " %6d angles\n",total_no_angles);
+  fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
+  fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
+  fprintf(DatF, "\n");
+
+
+  fprintf(DatF, " %3d atom types\n", no_atom_types);
+  if (no_bond_types > 0)
+    fprintf(DatF, " %3d bond types\n", no_bond_types);
+  if (no_angle_types> 0)
+    fprintf(DatF, " %3d angle types\n", no_angle_types);
+  if (no_dihedral_types > 0) fprintf  (DatF," %3d dihedral types\n",
+                                       no_dihedral_types);
+  if (forcefield > 1) {
+    if ((no_oop_types + no_angleangle_types) > 0)
+      fprintf  (DatF, " %3d improper types\n",
+                no_oop_types + no_angleangle_types);
+  }
+  else {
+    if (no_oop_types > 0)
+      fprintf  (DatF, " %3d improper types\n", no_oop_types);
+  }
+
+
+  // Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68
+
+  if (TriclinicFlag == 0) {
+    fprintf(DatF, "\n");
+    fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]);
+    fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]);
+    fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]);
+  }
+  else {
+    fprintf(DatF, "\n");
+    fprintf(DatF, " %15.9f %15.9f xlo xhi\n", 0.0, pbc[0]);
+    fprintf(DatF, " %15.9f %15.9f ylo yhi\n", 0.0, pbc[1]);
+    fprintf(DatF, " %15.9f %15.9f zlo zhi\n", 0.0, pbc[2]);
+    fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n", pbc[3], pbc[4], pbc[5]);
+  }
+
+
+  /* MASSES */
+
+
+  fprintf(DatF, "\nMasses\n\n");
+  for(k=0; k < no_atom_types; k++)
+    fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
+  fprintf(DatF, "\n");
+
+
+  /* COEFFICIENTS */
+
+  fprintf(DatF,"Pair Coeffs\n\n");
+  for (i=0; i < no_atom_types; i++) {
+    fprintf(DatF, " %3i ", i+1);
+    for ( j = 0; j < 2; j++)
+      fprintf(DatF, "%14.10f ", atomtypes[i].params[j]);
+    fprintf(DatF, "\n");
+  }
+  fprintf(DatF, "\n");
+
+  if (no_bond_types > 0) {
+    if (forcefield == 1) m = 2;
+    if (forcefield == 2) m = 4;
+
+    fprintf(DatF,"Bond Coeffs\n\n");
+    for (i=0; i < no_bond_types; i++) {
+      fprintf(DatF, "%3i ", i+1);
+      for ( j = 0; j < m; j++)
+        fprintf(DatF, "%10.4f ", bondtypes[i].params[j]);
+      fprintf(DatF,"\n");
+    }
+    fprintf(DatF, "\n");
+  }
+
+  if (no_angle_types > 0) {
+    m = 2; /* forcefield == 1 */
+    if (forcefield == 2) m = 4;
+
+    fprintf(DatF,"Angle Coeffs\n\n");
+    for (i=0; i < no_angle_types; i++) {
+      fprintf(DatF, "%3i ", i+1);
+      for ( j = 0; j < m; j++)
+
+        fprintf(DatF, "%10.4f ", angletypes[i].params[j]);
+      fprintf(DatF,"\n");
+    }
+    fprintf(DatF, "\n");
+  }
+
+  if (no_dihedral_types > 0) {
+    m = 3; /* forcefield == 1 */
+    if (forcefield == 2) m = 6;
+
+    fprintf(DatF,"Dihedral Coeffs\n\n");
+    for (i=0; i < no_dihedral_types; i++) {
+      fprintf(DatF, "%3i ", i+1);
+      for ( j = 0; j < m; j++)
+        // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients
+        if (j == 0)
+          fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]);
+        else fprintf(DatF, "%10.0f ", dihedraltypes[i].params[j]);
+      fprintf(DatF,"\n");
+    }
+    fprintf(DatF, "\n");
+  }
+  if (forcefield == 1) {
+    if (no_oop_types > 0) {
+      fprintf(DatF,"Improper Coeffs\n\n");
+      for (i=0; i < no_oop_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients
+          if (j == 0)
+            fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
+          else fprintf(DatF, "%10.0f ", ooptypes[i].params[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+  }
+  else if (forcefield == 2) {
+    if ((no_oop_types + no_angleangle_types) > 0) {
+      fprintf(DatF,"Improper Coeffs\n\n");
+      for (i=0; i < no_oop_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 2; j++)
+          fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
+        fprintf(DatF, "\n");
+      }
+      for (i=0; i < no_angleangle_types; i++) {
+        fprintf(DatF, "%3i ", i+no_oop_types+1);
+        for ( j = 0; j < 2; j++)
+          fprintf(DatF, "%10.4f ", 0.0);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+  }
+  if (forcefield == 2) {
+
+    if (no_angle_types > 0) {
+      fprintf(DatF,"BondBond Coeffs\n\n");
+      for (i=0; i < no_angle_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"BondAngle Coeffs\n\n");
+
+      for (i=0; i < no_angle_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 4; j++)
+          fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+
+    if ((no_oop_types+no_angleangle_types) > 0) {
+      fprintf(DatF,"AngleAngle Coeffs\n\n");
+      for (i=0; i < no_oop_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 6; j++)
+          fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
+        fprintf(DatF, "\n");
+      }
+      for (i=0; i < no_angleangle_types; i++) {
+        fprintf(DatF, "%3i ", i+no_oop_types+1);
+        for ( j = 0; j < 6; j++)
+          fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+
+    if (no_dihedral_types > 0) {
+      fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          fprintf(DatF,"%10.4f ",
+                  dihedraltypes[i].angleangledihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"EndBondTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%i ", i+1);
+        for ( j = 0; j < 8; j++)
+          fprintf(DatF, "%10.4f ",
+                  dihedraltypes[i].endbonddihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 4; j++)
+          fprintf(DatF,"%10.4f ",
+                  dihedraltypes[i].midbonddihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+
+      fprintf(DatF,"BondBond13 Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 3; j++)
+          fprintf(DatF, "%10.4f ",
+                  dihedraltypes[i].bond13_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+
+      fprintf(DatF,"AngleTorsion Coeffs\n\n");
+      for (i=0; i < no_dihedral_types; i++) {
+        fprintf(DatF, "%3i ", i+1);
+        for ( j = 0; j < 8; j++)
+          fprintf(DatF, "%10.4f ",
+                  dihedraltypes[i].angledihedral_cross_term[j]);
+        fprintf(DatF, "\n");
+      }
+      fprintf(DatF, "\n");
+    }
+  }
+
+  /*--------------------------------------------------------------------*/
+
+  /* ATOMS */
+
+  fprintf(DatF, "Atoms\n\n");
+  for(k=0; k < total_no_atoms; k++) {
+    fprintf(DatF, " %6i %6i %3i %9.6f %15.9f %15.9f %15.9f\n",
+            k+1,
+            atoms[k].molecule,
+            atoms[k].type+1,
+            atoms[k].q,
+            atoms[k].x[0],
+            atoms[k].x[1],
+            atoms[k].x[2]);
+  }
+  fprintf(DatF, "\n");
+
+  /***** BONDS *****/
+
+  if (total_no_bonds > 0) {
+    fprintf(DatF, "Bonds\n\n");
+    for(k=0; k < total_no_bonds; k++)
+      fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
+              bonds[k].type+1,
+              bonds[k].members[0]+1,
+              bonds[k].members[1]+1);
+    fprintf(DatF,"\n");
+  }
+
+  /***** ANGLES *****/
+
+  if (total_no_angles > 0) {
+    fprintf(DatF, "Angles\n\n");
+    for(k=0; k < total_no_angles; k++)
+      fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
+              angles[k].type+1,
+              angles[k].members[0]+1,
+              angles[k].members[1]+1,
+              angles[k].members[2]+1);
+    fprintf(DatF, "\n");
+  }
+
+
+  /***** TORSIONS *****/
+
+  if (total_no_dihedrals > 0)   {
+    fprintf(DatF,"Dihedrals\n\n");
+    for(k=0; k < total_no_dihedrals; k++)
+      fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
+              dihedrals[k].type+1,
+              dihedrals[k].members[0]+1,
+              dihedrals[k].members[1]+1,
+              dihedrals[k].members[2]+1,
+              dihedrals[k].members[3]+1);
+    fprintf(DatF, "\n");
+  }
+
+  /***** OUT-OF-PLANES *****/
+
+  if (total_no_oops+total_no_angle_angles > 0) {
+    fprintf(DatF,"Impropers\n\n");
+    for (k=0; k < total_no_oops; k++)
+      fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
+              oops[k].type+1,
+              oops[k].members[0]+1,
+              oops[k].members[1]+1,
+              oops[k].members[2]+1,
+              oops[k].members[3]+1);
+    if (forcefield == 2) {
+      for (k=0; k < total_no_angle_angles; k++)
+        fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
+                angleangles[k].type+no_oop_types+1,
+                angleangles[k].members[0]+1,
+                angleangles[k].members[1]+1,
+                angleangles[k].members[2]+1,
+                angleangles[k].members[3]+1);
+    }
+    fprintf(DatF, "\n");
+  }
+
+  /* Close data file */
+
+  if (fclose(DatF) !=0) {
+    printf("Error closing %s.lammps05\n", rootname);
+    exit(61);
+  }
+}
+
diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c
new file mode 100644
index 0000000000..6e26ad8791
--- /dev/null
+++ b/tools/msi2lmp/src/msi2lmp.c
@@ -0,0 +1,348 @@
+/*
+*
+*  msi2lmp.exe  V3.6
+*
+*   v3.6 KLA - Changes to output to either lammps 2001 (F90 version) or to
+*              lammps 2005 (C++ version)
+*
+*   v3.4 JEC - a number of minor changes due to way newline and EOF are generated
+*              on Materials Studio generated .car and .mdf files as well as odd
+*              behavior out of newer Linux IO libraries. ReadMdfFile was restructured
+*              in the process.
+*
+*   v3.1 JEC - changed IO interface to standard in/out, forcefield file
+*              location can be indicated by environmental variable; added
+*              printing options, consistency checks and forcefield
+*              parameter versions sensitivity (highest one used)
+*
+*   v3.0 JEC - program substantially rewritten to reduce execution time
+*              and be 98 % dynamic in memory use (still fixed limits on
+*              number of parameter types for different internal coordinate
+*              sets)
+*
+*   v2.0 MDP - got internal coordinate information from mdf file and
+*              forcefield parameters from frc file thus eliminating
+*              need for Discover
+*
+*   V1.0 SL  - original version. Used .car file and internal coordinate
+*              information from Discover to produce LAMMPS data file.
+*
+*  This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
+*  program to produce a LAMMPS data file.
+*
+*  The program is started by supplying information at the command prompt
+* according to the usage described below.
+*
+*  USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} -2001
+*
+*  -- msi2lmp3 is the name of the executable
+*  -- ROOTNAME is the base name of the .car and .mdf files
+*
+*  -- -print
+*        # is the print level:  0  - silent except for errors
+*                               1  - minimal (default)
+*                               2  - more verbose
+*                               3  - even more verbose
+*  -- -class
+*        # is the class of forcefield to use (I  = Class I e.g., CVFF)
+*                                            (II = Class II e.g., CFFx )
+*     default is -class I
+*
+*  -- -frc   - specifies name of the forcefield file (e.g., cff91)
+*
+*     If the name includes a hard wired directory (i.e., if the name
+*     starts with . or /), then the name is used alone. Otherwise,
+*     the program looks for the forcefield file in $BIOSYM_LIBRARY.
+*     If $BIOSYM_LIBRARY is not set, then the current directory is
+*     used.
+*
+*     If the file name does not include a dot after the first
+*     character, then .frc is appended to the name.
+*
+*     For example,  -frc cvff (assumes cvff.frc is in $BIOSYM_LIBRARY
+*                              or .)
+*
+*                   -frc cff/cff91 (assumes cff91.frc is in
+*                                   $BIOSYM_LIBRARY/cff or ./cff)
+*
+*                   -frc /usr/local/biosym/forcefields/cff95 (absolute
+*                                                             location)
+*
+*     By default, the program uses $BIOSYM_LIBRARY/cvff.frc
+*
+*  -- -2001 will output a data file for the FORTRAN 90 version of LAMMPS (2001)
+*     By default, the program will output for the C++ version of LAMMPS.
+*
+*  -- output is written to a file called ROOTNAME.lammps{01/05}
+*
+*
+****************************************************************
+*
+* Msi2lmp3
+*
+* This is the third version of a program that generates a LAMMPS
+* data file based on the information in a MSI car file (atom
+* coordinates) and mdf file (molecular topology). A key part of
+* the program looks up forcefield parameters from an MSI frc file.
+*
+* The first version was written by Steve Lustig at Dupont, but
+* required using Discover to derive internal coordinates and
+* forcefield parameters
+*
+* The second version was written by Michael Peachey while an
+* in intern in the Cray Chemistry Applications Group managed
+* by John Carpenter. This version derived internal coordinates
+* from the mdf file and looked up parameters in the frc file
+* thus eliminating the need for Discover.
+*
+* The third version was written by John Carpenter to optimize
+* the performance of the program for large molecular systems
+* (the original  code for deriving atom numbers was quadratic in time)
+* and to make the program fully dynamic. The second version used
+* fixed dimension arrays for the internal coordinates.
+*
+* John Carpenter can be contacted by sending email to
+* jec374@earthlink.net
+*
+* November 2000
+*/
+
+#include "msi2lmp.h"
+
+#include 
+#include 
+#include 
+
+/* global variables */
+
+char  *rootname;
+double pbc[9];
+int    periodic = 1;
+int    TriclinicFlag = 0;
+int    forcefield = 0;
+
+int    pflag;
+int    iflag;
+int   *no_atoms;
+int    no_molecules;
+int    replicate[3];
+int    total_no_atoms;
+int    total_no_bonds;
+int    total_no_angles;
+int    total_no_dihedrals;
+int    total_no_angle_angles;
+int    total_no_oops;
+int    no_atom_types;
+int    no_bond_types;
+int    no_angle_types;
+int    no_dihedral_types;
+int    no_oop_types;
+int    no_angleangle_types;
+char   *FrcFileName;
+FILE   *CarF;
+FILE   *FrcF;
+FILE   *PrmF;
+FILE   *MdfF;
+FILE   *RptF;
+
+struct Atom *atoms;
+struct MoleculeList *molecule;
+struct BondList *bonds;
+struct AngleList *angles;
+struct DihedralList *dihedrals;
+struct OOPList *oops;
+struct AngleAngleList *angleangles;
+struct AtomTypeList *atomtypes;
+struct BondTypeList *bondtypes;
+struct AngleTypeList *angletypes;
+struct DihedralTypeList *dihedraltypes;
+struct OOPTypeList *ooptypes;
+struct AngleAngleTypeList *angleangletypes;
+
+
+static int check_arg(char **arg, const char *flag, int num, int argc)
+{
+  if (num >= argc) {
+    printf("Missing argument to \"%s\" flag\n",flag);
+    return 1;
+  }
+  if (arg[num][0] == '-') {
+    printf("Incorrect argument to \"%s\" flag: %s\n",flag,arg[num]);
+    return 1;
+  }
+  return 0;
+}
+
+int main (int argc, char *argv[])
+{
+  int n,i,found_sep;           /* Counter */
+  int outv;
+  const char *frc_dir_name = NULL;
+  const char *frc_file_name = NULL;
+
+  outv = 2005;
+  pflag = 1;
+  iflag = 0;
+  forcefield = 1;
+
+  frc_dir_name = getenv("BIOSYM_LIBRARY");
+
+  if (argc < 2) {
+    printf("usage: %s  [-class ] [-frc ] [-p #] [-i]\n",argv[0]);
+    return 1;
+  } else { /* rootname was supplied as first argument, copy to rootname */
+    int len = strlen(argv[1]) + 1;
+    rootname = (char *)malloc(len);
+    strcpy(rootname,argv[1]);
+  }
+
+  n = 2;
+  while (n < argc) {
+    if (strncmp(argv[n],"-c",2) == 0) {
+      n++;
+      if (check_arg(argv,"-class",n,argc))
+        return 2;
+      if ((strcmp(argv[n],"I") == 0) || (strcmp(argv[n],"1") == 0)) {
+        forcefield = 1;
+      } else if ((strcmp(argv[n],"II") == 0) || (strcmp(argv[n],"2") == 0)) {
+        forcefield = 2;
+      } else {
+        printf("Unrecognized Forcefield class: %s\n",argv[n]);
+        return 3;
+      }
+    } else if (strcmp(argv[n],"-2001") == 0) {
+      outv = 2001;
+    } else if (strcmp(argv[n],"-2005") == 0) {
+      outv = 2005;
+    } else if (strncmp(argv[n],"-f",2) == 0) {
+      n++;
+      if (check_arg(argv,"-frc",n,argc))
+        return 4;
+      frc_file_name = argv[n];
+    } else if (strncmp(argv[n],"-i",2) == 0 ) {
+      iflag = 1;
+    } else if (strncmp(argv[n],"-p",2) == 0) {
+      n++;
+      if (check_arg(argv,"-print",n,argc))
+        return 5;
+      pflag = atoi(argv[n]);
+    } else {
+      printf("Unrecognized option: %s\n",argv[n]);
+      return 6;
+    }
+    n++;
+  }
+
+  /* set defaults, if nothing else was given */
+  if (frc_dir_name == NULL)
+#if (_WIN32)
+    frc_dir_name = "..\\biosym_frc_files";
+#else
+  frc_dir_name = "../biosym_frc_files";
+#endif
+  if (frc_file_name == NULL)
+    frc_file_name = "cvff.frc";
+
+  found_sep=0;
+#ifdef _WIN32
+  if (isalpha(frc_file_name[0]) && (frc_file_name[1] == ':'))
+    found_sep=1; /* windows drive letter => full path. */
+#endif
+
+  n = strlen(frc_file_name);
+  for (i=0; i < n; ++i) {
+#ifdef _WIN32
+    if ((frc_file_name[i] == '/') || (frc_file_name[i] == '\\'))
+      found_sep=1+i;
+#else
+    if (frc_file_name[i] == '/')
+      found_sep=1+i;
+#endif
+  }
+
+  /* full pathname given */
+  if (found_sep) {
+    i = 0;
+    /* need to append extension? */
+    if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0))
+      i=1;
+
+    FrcFileName = (char *)malloc(n+1+i*4);
+    strcpy(FrcFileName,frc_file_name);
+    if (i) strcat(FrcFileName,".frc");
+  } else {
+    i = 0;
+    /* need to append extension? */
+    if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0))
+      i=1;
+
+    FrcFileName = (char *)malloc(n+2+i*4+strlen(frc_dir_name));
+    strcpy(FrcFileName,frc_dir_name);
+#ifdef _WIN32
+    strcat(FrcFileName,"\\");
+#else
+    strcat(FrcFileName,"/");
+#endif
+    strcat(FrcFileName,frc_file_name);
+    if (i) strcat(FrcFileName,".frc");
+  }
+
+
+  if (pflag > 0) {
+    printf("\nRunning msi2lmp.....\n\n");
+    printf(" Forcefield file name: %s\n",FrcFileName);
+    printf(" Forcefield class: %d\n\n",forcefield);
+  }
+
+  if (((forcefield == 1) && (strstr(FrcFileName,"cff") != NULL)) ||
+      ((forcefield == 2) &&
+       ! ((strstr(FrcFileName,"cvff") == NULL)
+          || (strstr(FrcFileName,"clayff") == NULL)
+          || (strstr(FrcFileName,"compass") == NULL)))) {
+    fprintf(stderr," WARNING - forcefield name and class appear to\n");
+    fprintf(stderr,"           be inconsistent - Errors may result\n\n");
+  }
+
+  /* Read in .car file */
+  ReadCarFile();
+
+  /*Read in .mdf file */
+
+  ReadMdfFile();
+
+  /* Define bonds, angles, etc...*/
+
+  if (pflag > 0)
+    printf("\n Building internal coordinate lists \n");
+  MakeLists();
+
+  /* Read .frc file into memory */
+
+  if (pflag > 0)
+    printf("\n Reading forcefield file \n");
+  ReadFrcFile();
+
+  /* Get forcefield parameters */
+
+  if (pflag > 0)
+    printf("\n Get force field parameters for this system\n");
+  GetParameters(forcefield);
+
+  /* Do internal check of internal coordinate lists */
+  if (pflag > 0)
+    printf("\n Check parameters for internal consistency\n");
+  CheckLists();
+
+  if (outv == 2001) {
+    WriteDataFile01(rootname,forcefield);
+
+  } else if (outv == 2005) {
+    WriteDataFile05(rootname,forcefield);
+  }
+
+  free(rootname);
+  if (pflag > 0)
+    printf("\nNormal program termination\n");
+  return 0;
+}
+
diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h
new file mode 100644
index 0000000000..f8c83202fe
--- /dev/null
+++ b/tools/msi2lmp/src/msi2lmp.h
@@ -0,0 +1,204 @@
+/********************************
+*
+* Header file for msi2lmp conversion program.
+*
+* This is the header file for the third version of a program
+* that generates a LAMMPS data file based on the information
+* in an MSI car file (atom coordinates) and mdf file (molecular
+* topology). A key part of the program looks up forcefield parameters
+* from an MSI frc file.
+*
+* The first version was written by Steve Lustig at Dupont, but
+* required using Discover to derive internal coordinates and
+* forcefield parameters
+*
+* The second version was written by Michael Peachey while an
+* intern in the Cray Chemistry Applications Group managed
+* by John Carpenter. This version derived internal coordinates
+* from the mdf file and looked up parameters in the frc file
+* thus eliminating the need for Discover.
+*
+* The third version was written by John Carpenter to optimize
+* the performance of the program for large molecular systems
+* (the original code for derving atom numbers was quadratic in time)
+* and to make the program fully dynamic. The second version used
+* fixed dimension arrays for the internal coordinates.
+*
+* John Carpenter can be contacted by sending email to
+* jec374@earthlink.net
+*
+* November 2000
+*
+*
+*/
+
+# include 
+
+#define PI_180  0.01745329251994329576
+
+#define MAX_LINE_LENGTH  256
+#define MAX_CONNECTIONS    8
+#define MAX_STRING        64
+#define MAX_NAME          16
+
+#define MAX_ATOM_TYPES         100
+#define MAX_BOND_TYPES         200
+#define MAX_ANGLE_TYPES        300
+#define MAX_DIHEDRAL_TYPES     400
+#define MAX_OOP_TYPES          400
+#define MAX_ANGLEANGLE_TYPES   400
+#define MAX_TYPES            12000
+
+struct ResidueList {
+  int start;
+  int end;
+  char name[MAX_NAME];
+};
+
+struct MoleculeList {
+  int start;
+  int end;
+  int no_residues;
+  struct ResidueList *residue;
+};
+
+/* Internal coodinate Lists */
+
+struct BondList {
+  int type;
+  int members[2];
+};
+
+struct AngleList {
+  int type;
+  int members[3];
+};
+
+struct DihedralList {
+  int type;
+  int members[4];
+};
+
+struct OOPList {
+  int type;
+  int members[4];
+};
+
+struct AngleAngleList {
+  int type;
+  int members[4];
+};
+
+/* Internal coodinate Types Lists */
+
+
+struct AtomTypeList
+{
+  char potential[5];
+  float mass;
+  double params[2];
+  int no_connect;
+};
+
+struct BondTypeList {
+  int types[2];
+  double params[4];
+};
+
+struct AngleTypeList {
+  int types[3];
+  double params[4];
+  double bondangle_cross_term[4];
+  double bondbond_cross_term[3];
+};
+
+struct DihedralTypeList {
+  int types[4];
+  double params[6];
+  double endbonddihedral_cross_term[8];
+  double midbonddihedral_cross_term[4];
+  double angledihedral_cross_term[8];
+  double angleangledihedral_cross_term[3];
+  double bond13_cross_term[3];
+};
+
+struct OOPTypeList {
+  int types[4];
+  double params[3];
+  double angleangle_params[6];
+};
+
+struct AngleAngleTypeList {
+  int types[4];
+  double params[6];
+};
+
+/* ---------------------------------------------- */
+
+struct Atom {
+  int   molecule;        /* molecule id */
+  int   no;              /* atom id */
+  char  name[MAX_NAME];  /* atom name */
+  double x[3];           /* position vector */
+  char  potential[6];    /* atom potential type */
+  char  element[4];      /* atom element */
+  float q;               /* charge */
+  char  residue_string[MAX_NAME]; /* residue string */
+  int  no_connect;        /* number of connections to atom */
+  char connections[MAX_CONNECTIONS][MAX_STRING];  /* long form, connection name*/
+  double bond_order[MAX_CONNECTIONS];
+  int conn_no[MAX_CONNECTIONS];         /* Atom number to which atom is connected */
+  int type;
+};
+
+extern char  *rootname;
+extern char  *FrcFileName;
+extern double pbc[9];
+extern int    periodic;      /* 0= nonperiodic 1= 3-D periodic */
+extern int    TriclinicFlag; /* 0= Orthogonal  1= Triclinic */
+extern int    forcefield;    /* 1= ClassI      2= ClassII */
+extern int    pflag;         /* print level: 0, 1, 2, 3 */
+extern int    iflag;         /* 0 stop at errors   1 = ignore errors */
+extern int    *no_atoms;
+extern int    no_molecules;
+extern int    replicate[3];
+extern int    total_no_atoms;
+extern int    total_no_bonds;
+extern int    total_no_angles;
+extern int    total_no_dihedrals;
+extern int    total_no_angle_angles;
+extern int    total_no_oops;
+extern int    no_atom_types;
+extern int    no_bond_types;
+extern int    no_angle_types;
+extern int    no_dihedral_types;
+extern int    no_oop_types;
+extern int    no_angleangle_types;
+extern FILE   *CarF;
+extern FILE   *FrcF;
+extern FILE   *PrmF;
+extern FILE   *MdfF;
+extern FILE   *RptF;
+extern struct Atom *atoms;
+extern struct MoleculeList *molecule;
+extern struct BondList *bonds;
+extern struct AngleList *angles;
+extern struct DihedralList *dihedrals;
+extern struct OOPList *oops;
+extern struct AngleAngleList *angleangles;
+extern struct AtomTypeList *atomtypes;
+extern struct BondTypeList *bondtypes;
+extern struct AngleTypeList *angletypes;
+extern struct DihedralTypeList *dihedraltypes;
+extern struct OOPTypeList *ooptypes;
+extern struct AngleAngleTypeList *angleangletypes;
+
+extern void FrcMenu();
+extern void ReadCarFile();
+extern void ReadMdfFile();
+extern void ReadFrcFile();
+extern void MakeLists();
+extern void GetParameters(int);
+extern void CheckLists();
+extern void WriteDataFile01(char *,int);
+extern void WriteDataFile05(char *,int);
diff --git a/tools/msi2lmp/test/correct/data.crambin b/tools/msi2lmp/test/correct/data.crambin
new file mode 100644
index 0000000000..7742ba5a58
--- /dev/null
+++ b/tools/msi2lmp/test/correct/data.crambin
@@ -0,0 +1,4727 @@
+LAMMPS data file for crambin
+
+    642 atoms
+    652 bonds
+   1181 angles
+   1741 dihedrals
+    123 impropers
+
+  19 atom types
+  39 bond types
+  92 angle types
+ 154 dihedral types
+  14 improper types
+
+    -4.016462326    24.421899796 xlo xhi
+    -1.433422685    21.766929626 ylo yhi
+    -7.421999931    20.579420090 zlo zhi
+
+Masses
+
+   1  14.006700
+   2   1.007970
+   3  12.011150
+   4   1.007970
+   5  12.011150
+   6  15.999400
+   7  12.011150
+   8  15.999400
+   9   1.007970
+  10  12.011150
+  11  14.006700
+  12  12.011150
+  13  32.063999
+  14  12.011150
+  15  14.006700
+  16  12.011150
+  17  12.011150
+  18  12.011150
+  19  15.999400
+
+Nonbond Coeffs
+
+   1   0.1669999743   3.5012320066 
+   2   0.0000000000   0.0000000000 
+   3   0.0389999952   3.8754094636 
+   4   0.0380000011   2.4499714540 
+   5   0.1479999981   3.6170487995 
+   6   0.2280000124   2.8597848722 
+   7   0.0389999952   3.8754094636 
+   8   0.2280000124   2.8597848722 
+   9   0.0000000000   0.0000000000 
+  10   0.0389999952   3.8754094636 
+  11   0.1669999743   3.5012320066 
+  12   0.0389999952   3.8754094636 
+  13   0.0429759086   3.3677544003 
+  14   0.1479999981   3.6170487995 
+  15   0.1669999743   3.5012320066 
+  16   0.1479999981   3.6170487995 
+  17   0.0389999952   3.8754094636 
+  18   0.1479999981   3.6170487995 
+  19   0.2280000124   2.8597848722 
+
+Bond Coeffs
+
+  1   356.5988     1.4700 
+  2   457.4592     1.0260 
+  3   283.0924     1.5200 
+  4   322.7158     1.5260 
+  5   340.6175     1.1050 
+  6   615.3220     1.2300 
+  7   388.0000     1.3200 
+  8   322.7158     1.5260 
+  9   384.0000     1.4200 
+ 10   340.6175     1.1050 
+ 11   540.6336     0.9600 
+ 12   340.6175     1.1050 
+ 13   377.5752     1.4600 
+ 14   483.4512     1.0260 
+ 15   322.7158     1.5260 
+ 16   228.0000     1.8000 
+ 17   340.6175     1.1050 
+ 18   180.0000     2.0000 
+ 19   377.5752     1.4600 
+ 20   322.7158     1.5260 
+ 21   384.0000     1.4200 
+ 22   322.7158     1.5260 
+ 23   322.7158     1.5260 
+ 24   322.7158     1.5260 
+ 25   388.0000     1.3200 
+ 26   388.0000     1.3200 
+ 27   457.4592     1.0260 
+ 28   283.0924     1.5200 
+ 29   388.0000     1.3200 
+ 30   283.0924     1.5100 
+ 31   480.0000     1.3400 
+ 32   363.4164     1.0800 
+ 33   377.5752     1.4600 
+ 34   283.0924     1.5200 
+ 35   340.6175     1.1050 
+ 36   400.0000     1.3700 
+ 37   384.0000     1.3700 
+ 38   283.0924     1.5200 
+ 39   540.0000     1.2500 
+
+Angle Coeffs
+
+  1    41.6000   110.0000 
+  2    36.0000   105.5000 
+  3    46.6000   110.5000 
+  4    50.0000   109.5000 
+  5    45.0000   109.5000 
+  6    50.0000   109.5000 
+  7    44.4000   110.0000 
+  8    57.3000   109.5000 
+  9    68.0000   120.0000 
+ 10    68.0000   120.0000 
+ 11    53.5000   114.1000 
+ 12    70.0000   109.5000 
+ 13    46.6000   110.5000 
+ 14    44.4000   110.0000 
+ 15    70.0000   109.5000 
+ 16    57.0000   109.5000 
+ 17    44.4000   110.0000 
+ 18    58.5000   106.0000 
+ 19    44.4000   110.0000 
+ 20    39.5000   106.4000 
+ 21   111.0000   118.0000 
+ 22    35.0000   122.0000 
+ 23    37.5000   115.0000 
+ 24    50.0000   109.5000 
+ 25    50.0000   109.5000 
+ 26    51.5000   109.5000 
+ 27    46.6000   110.5000 
+ 28    50.0000   109.5000 
+ 29    44.4000   110.0000 
+ 30    62.0000   109.0000 
+ 31    45.0000   109.0000 
+ 32    44.4000   110.0000 
+ 33    39.5000   106.4000 
+ 34    75.0000   109.5000 
+ 35    37.0000   120.0000 
+ 36   111.0000   118.0000 
+ 37    50.0000   109.5000 
+ 38    51.5000   109.5000 
+ 39    44.4000   110.0000 
+ 40    46.6000   110.5000 
+ 41    46.6000   110.5000 
+ 42    70.0000   109.5000 
+ 43    57.0000   109.5000 
+ 44    58.5000   106.0000 
+ 45    46.6000   110.5000 
+ 46    46.6000   110.5000 
+ 47    44.4000   110.0000 
+ 48    46.6000   110.5000 
+ 49    44.4000   110.0000 
+ 50    44.4000   110.0000 
+ 51    44.4000   110.0000 
+ 52    46.6000   110.5000 
+ 53    46.6000   110.5000 
+ 54    50.0000   109.5000 
+ 55    44.4000   110.0000 
+ 56    44.4000   110.0000 
+ 57   111.0000   118.0000 
+ 58   102.0000   120.0000 
+ 59   102.0000   120.0000 
+ 60    37.5000   115.0000 
+ 61    33.0000   125.0000 
+ 62    46.6000   110.5000 
+ 63    45.0000   109.5000 
+ 64    68.0000   120.0000 
+ 65    68.0000   120.0000 
+ 66    53.5000   114.1000 
+ 67    37.5000   115.0000 
+ 68    46.6000   110.5000 
+ 69    44.4000   110.0000 
+ 70    90.0000   120.0000 
+ 71    44.2000   120.0000 
+ 72    37.0000   120.0000 
+ 73    46.6000   110.5000 
+ 74   111.0000   118.0000 
+ 75    35.0000   122.0000 
+ 76    50.0000   109.5000 
+ 77    45.0000   109.5000 
+ 78    51.5000   109.5000 
+ 79    39.5000   106.4000 
+ 80    68.0000   120.0000 
+ 81    53.5000   114.1000 
+ 82    46.6000   110.5000 
+ 83   145.0000   123.0000 
+ 84   122.8000   110.0000 
+ 85    50.0000   112.0000 
+ 86    60.0000   120.0000 
+ 87    50.0000   109.0000 
+ 88    46.6000   110.5000 
+ 89    50.0000   109.5000 
+ 90    45.0000   109.5000 
+ 91   145.0000   123.0000 
+ 92    68.0000   120.0000 
+
+Dihedral Coeffs
+
+  1     0.0889     1.0000     3.0000 
+  2     0.0889     1.0000     3.0000 
+  3     0.0889     1.0000     3.0000 
+  4     0.0000     1.0000     0.0000 
+  5     0.0000     1.0000     0.0000 
+  6     0.0000     1.0000     0.0000 
+  7     0.0000     1.0000     0.0000 
+  8     0.0000     1.0000     0.0000 
+  9     0.0000     1.0000     0.0000 
+ 10     0.1581     1.0000     3.0000 
+ 11     0.1581     1.0000     3.0000 
+ 12     0.1581     1.0000     3.0000 
+ 13     0.1581     1.0000     3.0000 
+ 14     0.1581     1.0000     3.0000 
+ 15     0.1581     1.0000     3.0000 
+ 16     0.1581     1.0000     3.0000 
+ 17     0.1581     1.0000     3.0000 
+ 18     0.1581     1.0000     3.0000 
+ 19     3.8000    -1.0000     2.0000 
+ 20     1.8000    -1.0000     2.0000 
+ 21     3.2000    -1.0000     2.0000 
+ 22     1.2000    -1.0000     2.0000 
+ 23     0.1581     1.0000     3.0000 
+ 24     0.1581     1.0000     3.0000 
+ 25     0.1581     1.0000     3.0000 
+ 26     0.1300     1.0000     3.0000 
+ 27     0.1300     1.0000     3.0000 
+ 28     0.1300     1.0000     3.0000 
+ 29     0.0000     1.0000     0.0000 
+ 30     0.0000     1.0000     0.0000 
+ 31     0.0000     1.0000     0.0000 
+ 32     0.0000     1.0000     0.0000 
+ 33     0.0000     1.0000     0.0000 
+ 34     0.0000     1.0000     0.0000 
+ 35     0.0000     1.0000     0.0000 
+ 36     0.0000     1.0000     0.0000 
+ 37     0.1581     1.0000     3.0000 
+ 38     0.1581     1.0000     3.0000 
+ 39     0.1581     1.0000     3.0000 
+ 40     0.0000     1.0000     0.0000 
+ 41     0.0000     1.0000     0.0000 
+ 42     0.0000     1.0000     0.0000 
+ 43     0.0000     1.0000     0.0000 
+ 44     0.1581     1.0000     3.0000 
+ 45     0.1581     1.0000     3.0000 
+ 46     0.1581     1.0000     3.0000 
+ 47     0.1581     1.0000     3.0000 
+ 48     0.1581     1.0000     3.0000 
+ 49     0.1581     1.0000     3.0000 
+ 50     0.1400     1.0000     3.0000 
+ 51     0.1400     1.0000     3.0000 
+ 52     5.5000     1.0000     2.0000 
+ 53     3.8000    -1.0000     2.0000 
+ 54     3.2000    -1.0000     2.0000 
+ 55     0.0000     1.0000     0.0000 
+ 56     0.0000     1.0000     0.0000 
+ 57     0.0000     1.0000     0.0000 
+ 58     0.0000     1.0000     0.0000 
+ 59     0.0000     1.0000     0.0000 
+ 60     0.0000     1.0000     0.0000 
+ 61     0.0000     1.0000     0.0000 
+ 62     0.1581     1.0000     3.0000 
+ 63     0.1581     1.0000     3.0000 
+ 64     0.1581     1.0000     3.0000 
+ 65     0.1581     1.0000     3.0000 
+ 66     0.1581     1.0000     3.0000 
+ 67     0.1581     1.0000     3.0000 
+ 68     0.1581     1.0000     3.0000 
+ 69     0.1581     1.0000     3.0000 
+ 70     0.1581     1.0000     3.0000 
+ 71     0.1581     1.0000     3.0000 
+ 72     0.1581     1.0000     3.0000 
+ 73     0.1581     1.0000     3.0000 
+ 74     0.1300     1.0000     3.0000 
+ 75     0.1300     1.0000     3.0000 
+ 76     0.1581     1.0000     3.0000 
+ 77     0.1581     1.0000     3.0000 
+ 78     0.1581     1.0000     3.0000 
+ 79     0.1581     1.0000     3.0000 
+ 80     0.1581     1.0000     3.0000 
+ 81     0.1581     1.0000     3.0000 
+ 82     0.1581     1.0000     3.0000 
+ 83     0.1581     1.0000     3.0000 
+ 84     0.1581     1.0000     3.0000 
+ 85     0.1581     1.0000     3.0000 
+ 86     0.1581     1.0000     3.0000 
+ 87     0.1581     1.0000     3.0000 
+ 88     0.1581     1.0000     3.0000 
+ 89     0.0000     1.0000     0.0000 
+ 90     0.0000     1.0000     0.0000 
+ 91     0.0000     1.0000     0.0000 
+ 92     0.0000     1.0000     0.0000 
+ 93     0.1581     1.0000     3.0000 
+ 94     0.1581     1.0000     3.0000 
+ 95     0.1581     1.0000     3.0000 
+ 96     0.0000     1.0000     0.0000 
+ 97     0.0000     1.0000     0.0000 
+ 98     3.4000    -1.0000     2.0000 
+ 99     3.4000    -1.0000     2.0000 
+100     3.4000    -1.0000     2.0000 
+101     0.1581     1.0000     3.0000 
+102     0.1581     1.0000     3.0000 
+103     0.1581     1.0000     3.0000 
+104     0.0000     1.0000     0.0000 
+105     0.0000     1.0000     0.0000 
+106     0.0000     1.0000     0.0000 
+107     0.0000     1.0000     0.0000 
+108     1.5000    -1.0000     2.0000 
+109     1.5000    -1.0000     2.0000 
+110     0.1581     1.0000     3.0000 
+111     0.1581     1.0000     3.0000 
+112     0.1581     1.0000     3.0000 
+113     0.0000     1.0000     2.0000 
+114     0.0000     1.0000     2.0000 
+115     3.0000    -1.0000     2.0000 
+116     3.0000    -1.0000     2.0000 
+117     3.0000    -1.0000     2.0000 
+118     3.0000    -1.0000     2.0000 
+119     3.0000    -1.0000     2.0000 
+120     0.1581     1.0000     3.0000 
+121     0.1581     1.0000     3.0000 
+122     0.1581     1.0000     3.0000 
+123     0.1581     1.0000     3.0000 
+124     0.1581     1.0000     3.0000 
+125     3.8000    -1.0000     2.0000 
+126     3.2000    -1.0000     2.0000 
+127     0.0000     1.0000     0.0000 
+128     0.0000     1.0000     0.0000 
+129     0.0000     1.0000     0.0000 
+130     0.0000     1.0000     0.0000 
+131     0.0000     1.0000     0.0000 
+132     0.0000     1.0000     0.0000 
+133     0.0000     1.0000     0.0000 
+134     0.0000     1.0000     0.0000 
+135     3.2000    -1.0000     2.0000 
+136     1.2000    -1.0000     2.0000 
+137     0.1581     1.0000     3.0000 
+138     0.1581     1.0000     3.0000 
+139     0.0000     1.0000     0.0000 
+140     0.0000     1.0000     0.0000 
+141     0.0000     1.0000     0.0000 
+142     2.2500    -1.0000     2.0000 
+143     2.2500    -1.0000     2.0000 
+144     3.0000    -1.0000     2.0000 
+145     3.0000    -1.0000     2.0000 
+146     0.7500    -1.0000     2.0000 
+147     0.0000     1.0000     0.0000 
+148     0.0000     1.0000     0.0000 
+149     0.0000     1.0000     0.0000 
+150     0.0000     1.0000     0.0000 
+151     0.0000     1.0000     0.0000 
+152     0.0000     1.0000     0.0000 
+153     0.1581     1.0000     3.0000 
+154     0.1581     1.0000     3.0000 
+
+Improper Coeffs
+
+  1    10.0000    -1.0000     2.0000 
+  2    10.0000    -1.0000     2.0000 
+  3     0.0500    -1.0000     2.0000 
+  4    10.0000    -1.0000     2.0000 
+  5    10.0000    -1.0000     2.0000 
+  6    10.0000    -1.0000     2.0000 
+  7    10.0000    -1.0000     2.0000 
+  8     0.3700    -1.0000     2.0000 
+  9     0.3700    -1.0000     2.0000 
+ 10    10.0000    -1.0000     2.0000 
+ 11    10.0000    -1.0000     2.0000 
+ 12    11.6000    -1.0000     2.0000 
+ 13     0.0000    -1.0000     2.0000 
+ 14    11.6000    -1.0000     2.0000 
+
+Atoms
+
+      1      0   1 -0.500000    17.047000885    14.098999977     3.625000000
+      2      0   2  0.360000    16.238992691    14.681707382     3.886676073
+      3      0   2  0.360000    17.917675018    14.581335068     3.889913321
+      4      0   2  0.360000    17.039421082    13.939416885     2.607465982
+      5      0   3  0.320000    16.966999054    12.784000397     4.337999821
+      6      0   4  0.100000    16.972635269    11.928232193     3.662923098
+      7      0   5  0.380000    15.685000420    12.755000114     5.132999897
+      8      0   6 -0.380000    15.267999649    13.824999809     5.593999863
+      9      0   7 -0.070000    18.170000076    12.703000069     5.336999893
+     10      0   4  0.100000    18.120826721    13.621001244     5.922624588
+     11      0   8 -0.380000    19.333999634    12.829000473     4.462999821
+     12      0   9  0.350000    19.691650391    13.794054985     4.503693104
+     13      0  10 -0.300000    18.149999619    11.545999527     6.303999901
+     14      0   4  0.100000    19.007284164    11.616475105     6.973474979
+     15      0   4  0.100000    17.230155945    11.575787544     6.888035774
+     16      0   4  0.100000    18.198083878    10.608263016     5.750428200
+     17      0  11 -0.500000    15.114999771    11.555000305     5.264999866
+     18      0   2  0.280000    15.528337479    10.717791557     4.830105782
+     19      0   3  0.120000    13.855999947    11.468999863     6.065999985
+     20      0   4  0.100000    13.508913994    12.491562843     6.214313030
+     21      0   5  0.380000    14.163999557    10.784999847     7.379000187
+     22      0   6 -0.380000    14.993000031     9.862000465     7.442999840
+     23      0   7 -0.070000    12.732000351    10.711000443     5.261000156
+     24      0   4  0.100000    11.753349304    10.621357918     5.732493877
+     25      0   8 -0.380000    13.307999611     9.439000130     4.926000118
+     26      0   9  0.350000    12.585855484     8.833214760     4.510751247
+     27      0  10 -0.300000    12.484000206    11.442000389     3.894999981
+     28      0   4  0.100000    11.803796768    10.849267006     3.283370495
+     29      0   4  0.100000    12.044157028    12.421771049     4.081242085
+     30      0   4  0.100000    13.431519508    11.563512802     3.370076180
+     31      0  11 -0.500000    13.487999916    11.241000175     8.416999817
+     32      0   2  0.280000    12.810626030    12.002311707     8.267102242
+     33      0   3  0.120000    13.659999847    10.706999779     9.786999702
+     34      0   4  0.100000    14.238283157     9.783084869     9.778588295
+     35      0   5  0.380000    12.269000053    10.430999756    10.322999954
+     36      0   6 -0.380000    11.392999649    11.307999611    10.185000420
+     37      0  12 -0.300000    14.368000031    11.748000145    10.690999985
+     38      0   4  0.100000    13.670405388    12.570071220    10.851186752
+     39      0   4  0.100000    14.606354713    11.254445076    11.633172989
+     40      0  13  0.100000    15.885000229    12.425999641    10.015999794
+     41      0  11 -0.500000    12.019000053     9.272000313    10.928000450
+     42      0   2  0.280000    12.770128250     8.579818726    11.060630798
+     43      0   3  0.120000    10.645999908     8.991000175    11.407999992
+     44      0   4  0.100000    10.045209885     9.855814934    11.126492500
+     45      0   5  0.380000    10.654000282     8.793000221    12.918999672
+     46      0   6 -0.380000    11.659000397     8.295999527    13.491000175
+     47      0  12 -0.300000    10.057000160     7.751999855    10.682000160
+     48      0   4  0.100000    10.731808662     6.925758839    10.905740738
+     49      0   4  0.100000     9.122684479     7.521792412    11.194015503
+     50      0  13  0.100000     9.836999893     8.017999649     8.904000282
+     51      0  11 -0.420000     9.560999870     9.107999802    13.562999725
+     52      0   3  0.060000     9.447999954     9.034000397    15.012000084
+     53      0   4  0.100000    10.341467857     9.534400940    15.385380745
+     54      0  12  0.060000     8.366000175     9.803999901    12.958000183
+     55      0   4  0.100000     8.002507210     9.270477295    12.079748154
+     56      0   4  0.100000     8.616027832    10.819077492    12.649448395
+     57      0   5  0.380000     9.288000107     7.670000076    15.605999947
+     58      0   6 -0.380000     9.489999771     7.519000053    16.819000244
+     59      0  12 -0.200000     8.229999542     9.956999779    15.345000267
+     60      0   4  0.100000     7.714309216     9.644173622    16.252912521
+     61      0   4  0.100000     8.527364731    10.997467041    15.475772858
+     62      0  12 -0.200000     7.337999821     9.786000252    14.114000320
+     63      0   4  0.100000     6.782078266     8.848659515    14.135046959
+     64      0   4  0.100000     6.614880562    10.595389366    14.013560295
+     65      0  11 -0.500000     8.875000000     6.685999870    14.795999527
+     66      0   2  0.280000     8.693690300     6.898229599    13.804543495
+     67      0   3  0.120000     8.673000336     5.314000130    15.279000282
+     68      0   4  0.100000     9.487320900     5.098019123    15.970617294
+     69      0   5  0.380000     8.753000259     4.375999928    14.083000183
+     70      0   6 -0.380000     8.725999832     4.857999802    12.923000336
+     71      0  12 -0.170000     7.340000153     5.120999813    15.996000290
+     72      0   4  0.100000     7.303732872     4.135610104    16.460533142
+     73      0   4  0.100000     7.204785347     5.896010399    16.750438690
+     74      0   8 -0.380000     6.274000168     5.219999790    15.031000137
+     75      0   9  0.350000     6.086399078     6.211903572    14.826469421
+     76      0  11 -0.500000     8.880999565     3.075000048    14.357999802
+     77      0   2  0.280000     8.958233833     2.761164188    15.335978508
+     78      0   3  0.120000     8.911999702     2.082999945    13.258000374
+     79      0   4  0.100000     9.752125740     2.304961205    12.599957466
+     80      0   5  0.380000     7.580999851     2.089999914    12.505999565
+     81      0   6 -0.380000     7.670000076     2.030999899    11.244999886
+     82      0   7 -0.100000     9.206999779     0.676999986    13.923999786
+     83      0   4  0.100000     8.631069183     0.572530746    14.843504906
+     84      0  12 -0.200000    10.713999748     0.702000022    14.312000275
+     85      0   4  0.100000    11.291265488     0.728613675    13.387794495
+     86      0   4  0.100000    10.887344360     1.603095889    14.900283813
+     87      0  10 -0.300000     8.810999870    -0.476999998    12.968999863
+     88      0   4  0.100000     9.032923698    -1.433422685    13.442394257
+     89      0   4  0.100000     7.744652271    -0.418968171    12.750744820
+     90      0   4  0.100000     9.376438141    -0.391609550    12.041049957
+     91      0  10 -0.300000    11.185000420    -0.515999973    15.142000198
+     92      0   4  0.100000    11.020709038    -1.430322766    14.571805000
+     93      0   4  0.100000    12.246717453    -0.414458960    15.366830826
+     94      0   4  0.100000    10.619837761    -0.562440276    16.072879791
+     95      0  11 -0.500000     6.458000183     2.161999941    13.159000397
+     96      0   2  0.280000     6.476118088     2.187154531    14.188533783
+     97      0   3  0.120000     5.144999981     2.209000111    12.453000069
+     98      0   4  0.100000     5.026936531     1.265246391    11.920561790
+     99      0   5  0.380000     5.114999771     3.378999949    11.461000443
+    100      0   6 -0.380000     4.664000034     3.267999887    10.343000412
+    101      0   7 -0.100000     3.994999886     2.354000092    13.477999687
+    102      0   4  0.100000     4.418568611     3.051678419    14.200449944
+    103      0  10 -0.300000     2.716000080     2.891000032    12.869000435
+    104      0   4  0.100000     1.981043458     3.059607983    13.656088829
+    105      0   4  0.100000     2.923026085     3.831490993    12.358395576
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+  1739 108    639    638    640    642
+  1740 109    635    638    640    641
+  1741 109    635    638    640    642
+
+Impropers
+
+     1   1      5      7     17      8 
+     2   2     18     17     19      7 
+     3   1     19     21     31     22 
+     4   2     32     31     33     21 
+     5   1     33     35     41     36 
+     6   2     42     41     43     35 
+     7   1     43     45     51     46 
+     8   3     45     51     52     54 
+     9   1     52     57     65     58 
+    10   2     66     65     67     57 
+    11   1     67     69     76     70 
+    12   2     77     76     78     69 
+    13   1     78     80     95     81 
+    14   2     96     95     97     80 
+    15   1     97     99    111    100 
+    16   2    112    111    113     99 
+    17   1    113    115    121    116 
+    18   2    122    121    123    115 
+    19   1    123    125    144    126 
+    20   4    136    137    141    138 
+    21   5    139    138    140    137 
+    22   5    142    141    143    137 
+    23   2    145    144    146    125 
+    24   1    146    148    155    149 
+    25   2    156    155    157    148 
+    26   1    157    159    169    160 
+    27   6    161    164    166    165 
+    28   7    167    166    168    164 
+    29   2    170    169    171    159 
+    30   1    171    173    189    174 
+    31   8    175    178    181    179 
+    32   9    180    179    178    183 
+    33   9    182    181    185    178 
+    34   9    184    183    179    187 
+    35   9    186    185    187    181 
+    36   9    188    187    183    185 
+    37   2    190    189    191    173 
+    38   1    191    193    203    194 
+    39   6    195    198    200    199 
+    40   7    201    200    202    198 
+    41   2    204    203    205    193 
+    42   1    205    207    219    208 
+    43   2    220    219    221    207 
+    44   1    221    223    229    224 
+    45   2    230    229    231    223 
+    46   1    231    233    252    234 
+    47   4    244    245    249    246 
+    48   5    247    246    248    245 
+    49   5    250    249    251    245 
+    50   2    253    252    254    233 
+    51   1    254    256    271    257 
+    52   3    256    271    272    274 
+    53   1    272    277    285    278 
+    54  10    286    285    287    277 
+    55  11    287    290    292    291 
+    56   2    293    292    294    290 
+    57   1    294    296    306    297 
+    58   3    296    306    307    309 
+    59   1    307    312    320    313 
+    60   2    321    320    322    312 
+    61   1    322    324    336    325 
+    62  12    329    332    333    334 
+    63   2    337    336    338    324 
+    64   1    338    340    346    341 
+    65   2    347    346    348    340 
+    66   1    348    350    365    351 
+    67   2    366    365    367    350 
+    68   1    367    369    375    370 
+    69   2    376    375    377    369 
+    70   1    377    379    385    380 
+    71   2    386    385    387    379 
+    72   1    387    389    399    390 
+    73   2    400    399    401    389 
+    74   1    401    403    420    404 
+    75   8    405    408    411    409 
+    76   9    410    409    408    413 
+    77   9    412    411    415    408 
+    78   9    414    413    409    417 
+    79   9    416    415    417    411 
+    80  13    418    417    415    413 
+    81   2    421    420    422    403 
+    82   1    422    424    434    425 
+    83  10    435    434    436    424 
+    84  11    436    439    441    440 
+    85   2    442    441    443    439 
+    86   1    443    445    451    446 
+    87   2    452    451    453    445 
+    88   1    453    455    470    456 
+    89   2    471    470    472    455 
+    90   1    472    474    489    475 
+    91   2    490    489    491    474 
+    92   1    491    493    508    494 
+    93   3    493    508    509    511 
+    94   1    509    514    522    515 
+    95  10    523    522    524    514 
+    96  11    524    527    529    528 
+    97   2    530    529    531    527 
+    98   1    531    533    539    534 
+    99   2    540    539    541    533 
+   100   1    541    543    553    544 
+   101   2    554    553    555    543 
+   102   1    555    557    563    558 
+   103   3    557    563    564    566 
+   104   1    564    569    577    570 
+   105  10    578    577    579    569 
+   106  11    579    582    584    583 
+   107   2    585    584    586    582 
+   108   1    586    588    597    589 
+   109  12    590    593    594    595 
+   110   2    598    597    599    588 
+   111   1    599    601    618    602 
+   112   8    603    606    609    607 
+   113   9    608    607    606    611 
+   114   9    610    609    613    606 
+   115   9    612    611    607    615 
+   116   9    614    613    615    609 
+   117  13    616    615    613    611 
+   118   2    619    618    620    601 
+   119   1    620    622    628    623 
+   120   2    629    628    630    622 
+   121  14    630    632    634    633 
+   122   6    635    638    640    639 
+   123   7    641    640    642    638 
+
diff --git a/tools/msi2lmp/test/correct/data.nylon b/tools/msi2lmp/test/correct/data.nylon
new file mode 100644
index 0000000000..0ebeb8c640
--- /dev/null
+++ b/tools/msi2lmp/test/correct/data.nylon
@@ -0,0 +1,898 @@
+LAMMPS data file for nylon
+
+    117 atoms
+    116 bonds
+    219 angles
+    311 dihedrals
+     11 impropers
+
+   8 atom types
+  10 bond types
+  19 angle types
+  25 dihedral types
+   3 improper types
+
+    -2.085999966    11.720000267 xlo xhi
+     3.098999977    22.469999313 ylo yhi
+    -1.845999956    35.515998840 zlo zhi
+
+Masses
+
+   1  12.011150
+   2  14.006700
+   3  12.011150
+   4  15.999400
+   5   1.007970
+   6   1.007970
+   7  15.999400
+   8  14.006700
+
+Nonbond Coeffs
+
+   1   0.0389999952   3.8754094636 
+   2   0.1669999743   3.5012320066 
+   3   0.1479999981   3.6170487995 
+   4   0.2280000124   2.8597848722 
+   5   0.0380000011   2.4499714540 
+   6   0.0000000000   0.0000000000 
+   7   0.2280000124   2.8597848722 
+   8   0.1669999743   3.5012320066 
+
+Bond Coeffs
+
+  1   322.7158     1.5260 
+  2   340.6175     1.1050 
+  3   356.5988     1.4700 
+  4   377.5752     1.4600 
+  5   388.0000     1.3200 
+  6   483.4512     1.0260 
+  7   615.3220     1.2300 
+  8   283.0924     1.5200 
+  9   540.0000     1.2500 
+ 10   457.4592     1.0260 
+
+Angle Coeffs
+
+  1    44.4000   110.0000 
+  2    50.0000   109.5000 
+  3    39.5000   106.4000 
+  4    57.3000   109.5000 
+  5    46.6000   110.5000 
+  6    50.0000   109.5000 
+  7    51.5000   109.5000 
+  8   111.0000   118.0000 
+  9    35.0000   122.0000 
+ 10    37.5000   115.0000 
+ 11    68.0000   120.0000 
+ 12    53.5000   114.1000 
+ 13    68.0000   120.0000 
+ 14    46.6000   110.5000 
+ 15    45.0000   109.5000 
+ 16    68.0000   120.0000 
+ 17   145.0000   123.0000 
+ 18    41.6000   110.0000 
+ 19    36.0000   105.5000 
+
+Dihedral Coeffs
+
+  1     0.1581     1.0000     3.0000 
+  2     0.1581     1.0000     3.0000 
+  3     0.1581     1.0000     3.0000 
+  4     0.1581     1.0000     3.0000 
+  5     0.0889     1.0000     3.0000 
+  6     0.0889     1.0000     3.0000 
+  7     0.1581     1.0000     3.0000 
+  8     0.1581     1.0000     3.0000 
+  9     0.1581     1.0000     3.0000 
+ 10     0.0000     1.0000     0.0000 
+ 11     0.0000     1.0000     0.0000 
+ 12     0.0000     1.0000     0.0000 
+ 13     0.0000     1.0000     0.0000 
+ 14     3.8000    -1.0000     2.0000 
+ 15     3.2000    -1.0000     2.0000 
+ 16     1.8000    -1.0000     2.0000 
+ 17     1.2000    -1.0000     2.0000 
+ 18     0.0000     1.0000     0.0000 
+ 19     0.0000     1.0000     0.0000 
+ 20     0.0000     1.0000     0.0000 
+ 21     0.0000     1.0000     0.0000 
+ 22     0.1581     1.0000     3.0000 
+ 23     0.1581     1.0000     3.0000 
+ 24     0.0000     1.0000     0.0000 
+ 25     0.0000     1.0000     0.0000 
+
+Improper Coeffs
+
+  1    10.0000    -1.0000     2.0000 
+  2    10.0000    -1.0000     2.0000 
+  3    11.6000    -1.0000     2.0000 
+
+Atoms
+
+      1      0   1  0.220000     1.493000031    20.593999863    -0.449999988
+      2      0   1 -0.200000     2.328000069    19.871000290     0.623000026
+      3      0   1 -0.200000     2.887000084    20.902999878     1.621000051
+      4      0   1 -0.200000     3.533999920    20.169000626     2.809999943
+      5      0   1 -0.200000     4.085000038    21.201000214     3.812999964
+      6      0   1  0.020000     4.731999874    20.466999054     5.001999855
+      7      0   2 -0.500000     5.270999908    21.479000092     5.985000134
+      8      0   3  0.380000     6.477000237    21.142000198     6.829999924
+      9      0   4 -0.380000     7.435999870    22.232000351     7.244999886
+     10      0   1 -0.200000     6.728000164    19.687000275     7.267000198
+     11      0   1 -0.200000     7.763999939    19.665000916     8.406999588
+     12      0   1 -0.200000     7.464000225    18.486000061     9.350999832
+     13      0   1 -0.200000     8.416000366    18.541000366    10.560999870
+     14      0   3  0.380000     8.112999916    17.364999771    11.506999969
+     15      0   4 -0.380000     6.711999893    16.809000015    11.597000122
+     16      0   5  0.100000     2.111000061    20.704999924    -1.401000023
+     17      0   5  0.100000     1.195999980    21.625999451    -0.067000002
+     18      0   5  0.100000     3.191999912    19.319000244     0.125000000
+     19      0   5  0.100000     1.669999957    19.124000549     1.179000020
+     20      0   5  0.100000     3.670000076    21.548999786     1.101999998
+     21      0   5  0.100000     2.039000034    21.563999176     1.998999953
+     22      0   5  0.100000     4.388000011    19.513999939     2.434000015
+     23      0   5  0.100000     2.753999949    19.517999649     3.325999975
+     24      0   5  0.100000     4.866000175    21.853000641     3.298000097
+     25      0   5  0.100000     3.232000113    21.857000351     4.190000057
+     26      0   5  0.100000     5.585000038    19.811000824     4.625999928
+     27      0   5  0.100000     3.951999903    19.815999985     5.518000126
+     28      0   6  0.280000     4.782000065    22.469999313     6.085999966
+     29      0   5  0.100000     7.124000072    19.086999893     6.382999897
+     30      0   5  0.100000     5.751999855    19.225000381     7.632999897
+     31      0   5  0.100000     8.809000015    19.542999268     7.967999935
+     32      0   5  0.100000     7.709000111    20.642000198     8.989999771
+     33      0   5  0.100000     7.614999771    17.503000259     8.793999672
+     34      0   5  0.100000     6.385000229    18.555000305     9.713999748
+     35      0   5  0.100000     9.494999886    18.468999863    10.199000359
+     36      0   5  0.100000     8.267000198    19.524000168    11.118000031
+     37      0   2 -0.500000     9.217000008    16.766000748    12.345000267
+     38      0   1  0.020000     8.902999878    16.179000854    13.701000214
+     39      0   1 -0.200000     9.892000198    15.039999962    14.008999825
+     40      0   1 -0.200000     9.138999939    13.871000290    14.671999931
+     41      0   1 -0.200000    10.074000359    12.652999878    14.779999733
+     42      0   1 -0.200000     9.317999840    11.480999947    15.434000015
+     43      0   1  0.020000    10.253000259    10.262000084    15.543000221
+     44      0   2 -0.500000     9.512000084     9.114000320    16.184000015
+     45      0   3  0.380000    10.263999939     8.095999718    17.007999420
+     46      0   4 -0.380000    11.720000267     8.319999695    17.337999344
+     47      0   1 -0.200000     9.545000076     6.831999779    17.513000488
+     48      0   1 -0.200000    10.385999680     6.170000076    18.621000290
+     49      0   1 -0.200000     9.451999664     5.482999802    19.634000778
+     50      0   1 -0.200000    10.281999588     4.934999943    20.809999466
+     51      0   5  0.100000    10.808575630     5.755126953    21.298067093
+     52      0   5  0.100000    11.006152153     4.209916592    20.438573837
+     53      0   3  0.380000     9.347999573     4.250999928    21.825000763
+     54      0   4 -0.380000     9.854000092     3.098999977    22.659999847
+     55      0   6  0.280000    10.260000229    16.757999420    11.965000153
+     56      0   5  0.100000     8.998000145    16.989000320    14.496999741
+     57      0   5  0.100000     7.839000225    15.769000053    13.699999809
+     58      0   5  0.100000    10.701999664    15.418999672    14.715999603
+     59      0   5  0.100000    10.373000145    14.680000305    13.039999962
+     60      0   5  0.100000     8.796999931    14.180999756    15.713999748
+     61      0   5  0.100000     8.229999542    13.597000122    14.039999962
+     62      0   5  0.100000    10.979000092    12.923000336    15.418000221
+     63      0   5  0.100000    10.421999931    12.345999718    13.739000320
+     64      0   5  0.100000     8.970999718    11.786999702    16.475999832
+     65      0   5  0.100000     8.413000107    11.208999634    14.796999931
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+   152   1     41     42     43     67
+   153   9     44     43     42     64
+   154   2     64     42     43     66
+   155   2     64     42     43     67
+   156   9     44     43     42     65
+   157   2     65     42     43     66
+   158   2     65     42     43     67
+   159  10     42     43     44     45
+   160  11     42     43     44     68
+   161  12     66     43     44     45
+   162  13     66     43     44     68
+   163  12     67     43     44     45
+   164  13     67     43     44     68
+   165  14     43     44     45     46
+   166  15     43     44     45     47
+   167  16     68     44     45     46
+   168  17     68     44     45     47
+   169  18     48     47     45     44
+   170  19     69     47     45     44
+   171  19     70     47     45     44
+   172  20     48     47     45     46
+   173  21     69     47     45     46
+   174  21     70     47     45     46
+   175  22     49     48     47     45
+   176  23     45     47     48     71
+   177  23     45     47     48     72
+   178   1     49     48     47     69
+   179   2     69     47     48     71
+   180   2     69     47     48     72
+   181   1     49     48     47     70
+   182   2     70     47     48     71
+   183   2     70     47     48     72
+   184   7     47     48     49     50
+   185   1     47     48     49     73
+   186   1     47     48     49     74
+   187   1     50     49     48     71
+   188   2     71     48     49     73
+   189   2     71     48     49     74
+   190   1     50     49     48     72
+   191   2     72     48     49     73
+   192   2     72     48     49     74
+   193  22     48     49     50     53
+   194   1     48     49     50     51
+   195   1     48     49     50     52
+   196  23     53     50     49     73
+   197   2     73     49     50     51
+   198   2     73     49     50     52
+   199  23     53     50     49     74
+   200   2     74     49     50     51
+   201   2     74     49     50     52
+   202  20     49     50     53     54
+   203  18     49     50     53     75
+   204  21     51     50     53     54
+   205  19     51     50     53     75
+   206  21     52     50     53     54
+   207  19     52     50     53     75
+   208  15     76     75     53     50
+   209  17     91     75     53     50
+   210  14     76     75     53     54
+   211  16     91     75     53     54
+   212  10     77     76     75     53
+   213  12     92     76     75     53
+   214  12     93     76     75     53
+   215  11     77     76     75     91
+   216  13     92     76     75     91
+   217  13     93     76     75     91
+   218   8     78     77     76     75
+   219   9     75     76     77     94
+   220   9     75     76     77     95
+   221   1     78     77     76     92
+   222   2     92     76     77     94
+   223   2     92     76     77     95
+   224   1     78     77     76     93
+   225   2     93     76     77     94
+   226   2     93     76     77     95
+   227   7     76     77     78     79
+   228   1     76     77     78     96
+   229   1     76     77     78     97
+   230   1     79     78     77     94
+   231   2     94     77     78     96
+   232   2     94     77     78     97
+   233   1     79     78     77     95
+   234   2     95     77     78     96
+   235   2     95     77     78     97
+   236   7     77     78     79     80
+   237   1     77     78     79     98
+   238   1     77     78     79     99
+   239   1     80     79     78     96
+   240   2     96     78     79     98
+   241   2     96     78     79     99
+   242   1     80     79     78     97
+   243   2     97     78     79     98
+   244   2     97     78     79     99
+   245   7     78     79     80     81
+   246   1     78     79     80    100
+   247   1     78     79     80    101
+   248   1     81     80     79     98
+   249   2     98     79     80    100
+   250   2     98     79     80    101
+   251   1     81     80     79     99
+   252   2     99     79     80    100
+   253   2     99     79     80    101
+   254   8     79     80     81     82
+   255   1     79     80     81    102
+   256   1     79     80     81    103
+   257   9     82     81     80    100
+   258   2    100     80     81    102
+   259   2    100     80     81    103
+   260   9     82     81     80    101
+   261   2    101     80     81    102
+   262   2    101     80     81    103
+   263  10     80     81     82     83
+   264  11     80     81     82    104
+   265  12    102     81     82     83
+   266  13    102     81     82    104
+   267  12    103     81     82     83
+   268  13    103     81     82    104
+   269  14     81     82     83     84
+   270  15     81     82     83     85
+   271  16    104     82     83     84
+   272  17    104     82     83     85
+   273  18     86     85     83     82
+   274  19    105     85     83     82
+   275  19    106     85     83     82
+   276  20     86     85     83     84
+   277  21    105     85     83     84
+   278  21    106     85     83     84
+   279  22     87     86     85     83
+   280  23     83     85     86    107
+   281  23     83     85     86    108
+   282   1     87     86     85    105
+   283   2    105     85     86    107
+   284   2    105     85     86    108
+   285   1     87     86     85    106
+   286   2    106     85     86    107
+   287   2    106     85     86    108
+   288   7     85     86     87     88
+   289   1     85     86     87    109
+   290   1     85     86     87    110
+   291   1     88     87     86    107
+   292   2    107     86     87    109
+   293   2    107     86     87    110
+   294   1     88     87     86    108
+   295   2    108     86     87    109
+   296   2    108     86     87    110
+   297  22     86     87     88     89
+   298   1     86     87     88    111
+   299   1     86     87     88    112
+   300  23     89     88     87    109
+   301   2    109     87     88    111
+   302   2    109     87     88    112
+   303  23     89     88     87    110
+   304   2    110     87     88    111
+   305   2    110     87     88    112
+   306  24     87     88     89     90
+   307  24     87     88     89    113
+   308  25    111     88     89     90
+   309  25    111     88     89    113
+   310  25    112     88     89     90
+   311  25    112     88     89    113
+
+Impropers
+
+     1   1     28      7      6      8 
+     2   2     10      8      7      9 
+     3   2     13     14     37     15 
+     4   1     55     37     38     14 
+     5   1     68     44     43     45 
+     6   2     47     45     44     46 
+     7   2     50     53     75     54 
+     8   1     91     75     76     53 
+     9   1    104     82     81     83 
+    10   2     85     83     82     84 
+    11   3     88     89     90    113 
+
diff --git a/tools/msi2lmp/test/correct/data.phen3_cff97 b/tools/msi2lmp/test/correct/data.phen3_cff97
new file mode 100644
index 0000000000..ece9f30eb9
--- /dev/null
+++ b/tools/msi2lmp/test/correct/data.phen3_cff97
@@ -0,0 +1,442 @@
+LAMMPS data file for phen3_cff97
+
+     23 atoms
+     23 bonds
+     39 angles
+     54 dihedrals
+     19 impropers
+
+   7 atom types
+   9 bond types
+  16 angle types
+  19 dihedral types
+  12 improper types
+
+    -0.483345032     3.619415522 xlo xhi
+    -5.980008125     2.346019268 ylo yhi
+    -2.715474367     0.916701555 zlo zhi
+
+Masses
+
+   1  14.006700
+   2   1.007970
+   3  12.011150
+   4   1.007970
+   5  12.011150
+   6  15.999400
+   7  12.011150
+
+Nonbond Coeffs
+
+   1   0.0650000000   3.2620000000 
+   2   0.0130000000   1.0980000000 
+   3   0.0540000000   4.0100000000 
+   4   0.0200000000   2.9950000000 
+   5   0.1200000000   3.9080000000 
+   6   0.1670000000   3.5960000000 
+   7   0.0640000000   4.0100000000 
+
+Bond Coeffs
+
+  1     1.5185   293.1700  -603.7882   629.6900 
+  2     1.0119   448.6300  -963.1917  1248.4000 
+  3     1.1010   341.0000  -691.8900   844.6000 
+  4     1.5483   253.0800  -449.0300   457.3200 
+  5     1.5330   299.6700  -501.7700   679.8100 
+  6     1.2339   711.3500 -1543.9000  1858.6000 
+  7     1.5010   321.9021  -521.8208   572.1628 
+  8     1.4314   356.0904  -627.6179  1327.6345 
+  9     1.0862   377.7644  -803.4526   894.3173 
+
+Angle Coeffs
+
+  1   110.5100    49.2170   -12.2153   -18.9667 
+  2   106.1100    45.3280   -14.0474     1.9350 
+  3   105.8500    72.2630   -28.1923     0.0000 
+  4     0.0000     0.0000     0.0000     0.0000 
+  5   112.1300    66.4520     4.8694    37.7860 
+  6   109.6700    37.9190    -7.3877    -8.0694 
+  7   110.7700    41.4530   -10.6040     5.1290 
+  8   104.4900    31.3750    -4.4023    -6.5271 
+  9   115.0600    59.0960   -15.1430   -12.9820 
+ 10   130.0100   111.2900   -52.3390   -28.1070 
+ 11   108.4000    43.9594    -8.3924    -9.3379 
+ 12   107.6600    39.6410   -12.9210    -2.4318 
+ 13   111.0000    44.3234    -9.4454     0.0000 
+ 14   120.0500    44.7148   -22.7352     0.0000 
+ 15   118.9000    61.0226   -34.9931     0.0000 
+ 16   117.9400    35.1558   -12.4682     0.0000 
+
+Dihedral Coeffs
+
+  1    -0.2458     0.0000    -0.2789     0.0000    -0.0294     0.0000 
+  2     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000 
+  3    -0.8792     0.0000    -0.5978     0.0000    -0.3242     0.0000 
+  4     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000 
+  5    -2.5999     0.0000     1.0488     0.0000    -0.2089     0.0000 
+  6     1.7311     0.0000     1.8510     0.0000    -0.1933     0.0000 
+  7    -0.2179     0.0000    -0.4127     0.0000    -0.1252     0.0000 
+  8     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000 
+  9    -0.2432     0.0000     0.0617     0.0000    -0.1383     0.0000 
+ 10    -0.0228     0.0000     0.0280     0.0000    -0.1863     0.0000 
+ 11    -1.2767     0.0000     0.5949     0.0000     0.2379     0.0000 
+ 12     0.0972     0.0000     0.0722     0.0000    -0.2581     0.0000 
+ 13    -0.2802     0.0000    -0.0678     0.0000    -0.0122     0.0000 
+ 14    -0.2802     0.0000    -0.0678     0.0000    -0.0122     0.0000 
+ 15     0.0000     0.0000     1.5590     0.0000     0.0000     0.0000 
+ 16     0.0000     0.0000     4.4072     0.0000     0.0000     0.0000 
+ 17     0.0000     0.0000     3.9661     0.0000     0.0000     0.0000 
+ 18     8.3667     0.0000     1.1932     0.0000     0.0000     0.0000 
+ 19     0.0000     0.0000     1.8769     0.0000     0.0000     0.0000 
+
+Improper Coeffs
+
+  1    44.1500     0.0000 
+  2     6.9644     0.0000 
+  3     7.6012     0.0000 
+  4     0.0000     0.0000 
+  5     0.0000     0.0000 
+  6     0.0000     0.0000 
+  7     0.0000     0.0000 
+  8     0.0000     0.0000 
+  9     0.0000     0.0000 
+ 10     0.0000     0.0000 
+ 11     0.0000     0.0000 
+ 12     0.0000     0.0000 
+
+BondBond Coeffs
+
+  1     8.6951     1.0119     1.5185 
+  2     2.8266     1.0119     1.0119 
+  3    -1.4797     1.5185     1.1010 
+  4     0.0000     1.5185     1.5483 
+  5    16.4280     1.5185     1.5330 
+  6    -1.1701     1.1010     1.5483 
+  7     3.3872     1.5330     1.1010 
+  8    16.4650     1.5330     1.5483 
+  9    57.8750     1.5483     1.2339 
+ 10   166.5900     1.2339     1.2339 
+ 11     0.0000     1.5330     1.5010 
+ 12     5.3316     1.1010     1.1010 
+ 13     2.9168     1.1010     1.5010 
+ 14    12.0676     1.5010     1.4314 
+ 15    68.2856     1.4314     1.4314 
+ 16     1.0795     1.0862     1.4314 
+
+BondAngle Coeffs
+
+  1     6.2182    27.8810     1.0119     1.5185 
+  2    10.1080    10.1080     1.0119     1.0119 
+  3    50.0180    15.8820     1.5185     1.1010 
+  4     0.0000     0.0000     1.5185     1.5483 
+  5    49.7730    14.0620     1.5185     1.5330 
+  6    14.9650    11.8650     1.1010     1.5483 
+  7    20.7540    11.4210     1.5330     1.1010 
+  8    23.0840    19.1590     1.5330     1.5483 
+  9    51.5840    62.0560     1.5483     1.2339 
+ 10    73.3500    73.3500     1.2339     1.2339 
+ 11     0.0000     0.0000     1.5330     1.5010 
+ 12    18.1030    18.1030     1.1010     1.1010 
+ 13    11.7717    26.4608     1.1010     1.5010 
+ 14    47.0579    31.0771     1.5010     1.4314 
+ 15    28.8708    28.8708     1.4314     1.4314 
+ 16    24.2183    20.0033     1.0862     1.4314 
+
+AngleAngle Coeffs
+
+  1     0.0000     0.0000     0.0000   115.0600   130.0100   115.0600 
+  2     0.0000     0.0000     0.0000   120.0500   118.9000   120.0500 
+  3     0.0000     0.0000     0.0000   117.9400   118.9000   117.9400 
+  4    -2.0310    -2.0310    -3.6257   106.1100   110.5100   110.5100 
+  5    -1.9852    -1.9852    -1.9852   106.1100   106.1100   106.1100 
+  6     0.0000     0.0000     0.0000   105.8500   109.6700     0.0000 
+  7     6.0274     7.0292     4.2440   112.1300   110.7700   105.8500 
+  8     0.0000     0.0000     0.0000   112.1300   104.4900     0.0000 
+  9     2.4594    -1.0033    -0.0414   110.7700   109.6700   104.4900 
+ 10     0.2738    -0.4825     0.2738   110.7700   107.6600   110.7700 
+ 11     1.0827    -1.8202     2.0403   110.7700   111.0000   108.4000 
+ 12     2.3794     2.3794     3.0118   107.6600   111.0000   111.0000 
+
+AngleAngleTorsion Coeffs
+
+  1    -9.0674   110.5100   105.8500 
+  2     0.0000   110.5100     0.0000 
+  3   -15.9511   110.5100   112.1300 
+  4     0.0000     0.0000   115.0600 
+  5   -19.4570   109.6700   115.0600 
+  6   -28.7420   104.4900   115.0600 
+  7   -18.9263   112.1300   110.7700 
+  8     0.0000   112.1300   108.4000 
+  9   -12.5640   110.7700   110.7700 
+ 10     0.0000   110.7700   108.4000 
+ 11   -15.6070   110.7700   104.4900 
+ 12     0.0000   104.4900   108.4000 
+ 13     0.0000   108.4000   120.0500 
+ 14    -5.8888   111.0000   120.0500 
+ 15     4.4444   120.0500   117.9400 
+ 16   -14.4097   120.0500   118.9000 
+ 17    -4.8141   117.9400   118.9000 
+ 18     0.0000   118.9000   118.9000 
+ 19     0.3598   117.9400   117.9400 
+
+EndBondTorsion Coeffs
+
+1     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.0119     1.1010 
+2     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.0119     1.5483 
+3     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.0119     1.5330 
+4     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5185     1.2339 
+5     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.1010     1.2339 
+6     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5330     1.2339 
+7     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5185     1.1010 
+8     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5185     1.5010 
+9     0.2130     0.3120     0.0777     0.2130     0.3120     0.0777     1.1010     1.1010 
+10     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.1010     1.5010 
+11     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.1010     1.5483 
+12     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5483     1.5010 
+13     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     1.5330     1.4314 
+14     1.3997     0.7756     0.0000    -0.5835     1.1220     0.3978     1.1010     1.4314 
+15     0.0000    -1.7970     0.0000     0.0000    -0.4879     0.0000     1.5010     1.0862 
+16     0.0000     0.2421     0.0000     0.0000    -0.6918     0.0000     1.5010     1.4314 
+17     0.0000    -0.4669     0.0000     0.0000    -6.8958     0.0000     1.0862     1.4314 
+18    -0.1185     6.3204     0.0000    -0.1185     6.3204     0.0000     1.4314     1.4314 
+19     0.0000    -0.6890     0.0000     0.0000    -0.6890     0.0000     1.0862     1.0862 
+
+MiddleBondTorsion Coeffs
+
+  1    -0.6980     0.8910    -0.1895     1.5185 
+  2     0.0000     0.0000     0.0000     1.5185 
+  3    -0.5922    -1.2262     0.4264     1.5185 
+  4     0.0000     0.0000     0.0000     1.5483 
+  5    -5.7009     0.7758    -0.4090     1.5483 
+  6     0.6798     0.9388    -1.8478     1.5483 
+  7    -9.8826    -3.7138    -0.1022     1.5330 
+  8     0.0000     0.0000     0.0000     1.5330 
+  9   -14.2610    -0.5322    -0.4864     1.5330 
+ 10     0.0000     0.0000     0.0000     1.5330 
+ 11   -13.6420    -0.8843     0.2118     1.5330 
+ 12     0.0000     0.0000     0.0000     1.5330 
+ 13     0.0000     0.0000     0.0000     1.5010 
+ 14    -5.5679     1.4083     0.3010     1.5010 
+ 15     0.0000     3.9421     0.0000     1.4314 
+ 16     0.0000     9.1792     0.0000     1.4314 
+ 17     0.0000    -1.1521     0.0000     1.4314 
+ 18    27.5989    -2.3120     0.0000     1.4314 
+ 19     0.0000     4.8228     0.0000     1.4314 
+
+BondBond13 Coeffs
+
+  1     0.0000     1.0119     1.1010 
+  2     0.0000     1.0119     1.5483 
+  3     0.0000     1.0119     1.5330 
+  4     0.0000     1.5185     1.2339 
+  5     0.0000     1.1010     1.2339 
+  6     0.0000     1.5330     1.2339 
+  7     0.0000     1.5185     1.1010 
+  8     0.0000     1.5185     1.5010 
+  9     0.0000     1.1010     1.1010 
+ 10     0.0000     1.1010     1.5010 
+ 11     0.0000     1.1010     1.5483 
+ 12     0.0000     1.5483     1.5010 
+ 13     0.0000     1.5330     1.4314 
+ 14    -3.4826     1.1010     1.4314 
+ 15     0.8743     1.5010     1.0862 
+ 16     2.5085     1.5010     1.4314 
+ 17    -6.2741     1.0862     1.4314 
+ 18   -73.6169     1.4314     1.4314 
+ 19    -1.7077     1.0862     1.0862 
+
+AngleTorsion Coeffs
+
+  1    -1.7705    -0.8407    -0.2881    -2.4112    -0.4658    -0.0738   110.5100   105.8500 
+  2     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   110.5100     0.0000 
+  3    -2.1025    -0.9363     0.4381    -3.5237    -0.3880    -0.4954   110.5100   112.1300 
+  4     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   115.0600 
+  5    12.0720     0.2388    -0.0426    -4.2825     1.1254    -0.1481   109.6700   115.0600 
+  6    13.2220     1.3271    -0.3941     2.9333     2.2593    -0.5573   104.4900   115.0600 
+  7    -2.8694     1.6172    -1.4627    -3.4109     0.6476    -0.9584   112.1300   110.7700 
+  8     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   112.1300   108.4000 
+  9    -0.8085     0.5569    -0.2466    -0.8085     0.5569    -0.2466   110.7700   110.7700 
+ 10     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   110.7700   108.4000 
+ 11     3.9318     2.2235     0.3670     1.6575    -0.4577     0.3610   110.7700   104.4900 
+ 12     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   104.4900   108.4000 
+ 13     0.0000     0.0000     0.0000     0.0000     0.0000     0.0000   108.4000   120.0500 
+ 14     4.6266     0.1632     0.0461     0.2251     0.6548     0.1237   111.0000   120.0500 
+ 15     0.0000    -0.1242     0.0000     0.0000     3.4601     0.0000   120.0500   117.9400 
+ 16     0.0000    -4.4683     0.0000     0.0000     3.8987     0.0000   120.0500   118.9000 
+ 17     0.0000     2.7147     0.0000     0.0000     2.5014     0.0000   117.9400   118.9000 
+ 18     1.9767     1.0239     0.0000     1.9767     1.0239     0.0000   118.9000   118.9000 
+ 19     0.0000     2.4501     0.0000     0.0000     2.4501     0.0000   117.9400   117.9400 
+
+Atoms
+
+      1      0   1 -0.045000     0.109592088    -0.199880913     0.000000478
+      2      0   2  0.280000    -0.124733858    -1.202872038    -0.000001981
+      3      0   2  0.280000    -0.285811990     0.244572327     0.840843439
+      4      0   2  0.280000    -0.285812497     0.244576558    -0.840839982
+      5      0   3 -0.078000     1.560634732    -0.038402185     0.000000465
+      6      0   4  0.053000     1.972637177    -0.500293911     0.916701555
+      7      0   5  0.297400     1.942531705     1.422506809     0.000000450
+      8      0   6 -0.533700     3.187694550     1.672445178     0.000000438
+      9      0   6 -0.533700     1.070737839     2.346019268     0.000000449
+     10      0   3 -0.106000     2.174581766    -0.718786478    -1.261021852
+     11      0   4  0.053000     1.839982390    -0.182426706    -2.172762394
+     12      0   4  0.053000     3.272250891    -0.569177628    -1.261509657
+     13      0   7  0.000000     1.889680982    -2.218492746    -1.435816169
+     14      0   7 -0.130530     0.737977445    -2.629161119    -2.116767168
+     15      0   4  0.130530     0.061427273    -1.894254208    -2.533302307
+     16      0   7 -0.130530     0.424228579    -3.980331659    -2.214080095
+     17      0   4  0.130530    -0.483345032    -4.285143852    -2.715474367
+     18      0   7 -0.130530     1.268485427    -4.931880474    -1.646431088
+     19      0   4  0.130530     1.020345688    -5.980008125    -1.718327641
+     20      0   7 -0.130530     2.423752546    -4.531005859    -0.977356374
+     21      0   4  0.130530     3.074717045    -5.268786907    -0.531340718
+     22      0   7 -0.130530     2.733307123    -3.177516222    -0.869901538
+     23      0   4  0.130530     3.619415522    -2.873045444    -0.331384182
+
+Bonds
+
+     1   1      1      5
+     2   2      1      2
+     3   2      1      3
+     4   2      1      4
+     5   3      5      6
+     6   4      5      7
+     7   5      5     10
+     8   6      7      9
+     9   6      7      8
+    10   3     10     11
+    11   3     10     12
+    12   7     10     13
+    13   8     13     14
+    14   8     13     22
+    15   9     15     14
+    16   8     14     16
+    17   9     17     16
+    18   8     16     18
+    19   9     19     18
+    20   8     18     20
+    21   9     21     20
+    22   8     20     22
+    23   9     23     22
+
+Angles
+
+     1   1      2      1      5
+     2   1      3      1      5
+     3   1      4      1      5
+     4   2      2      1      3
+     5   2      2      1      4
+     6   2      3      1      4
+     7   3      1      5      6
+     8   4      1      5      7
+     9   5      1      5     10
+    10   6      6      5      7
+    11   7     10      5      6
+    12   8     10      5      7
+    13   9      5      7      9
+    14   9      5      7      8
+    15  10      9      7      8
+    16   7      5     10     11
+    17   7      5     10     12
+    18  11      5     10     13
+    19  12     11     10     12
+    20  13     11     10     13
+    21  13     12     10     13
+    22  14     10     13     14
+    23  14     10     13     22
+    24  15     14     13     22
+    25  16     15     14     13
+    26  15     13     14     16
+    27  16     15     14     16
+    28  16     17     16     14
+    29  15     14     16     18
+    30  16     17     16     18
+    31  16     19     18     16
+    32  15     16     18     20
+    33  16     19     18     20
+    34  16     21     20     18
+    35  15     18     20     22
+    36  16     21     20     22
+    37  16     23     22     20
+    38  15     20     22     13
+    39  16     23     22     13
+
+Dihedrals
+
+     1   1      2      1      5      6
+     2   2      2      1      5      7
+     3   3      2      1      5     10
+     4   1      3      1      5      6
+     5   2      3      1      5      7
+     6   3      3      1      5     10
+     7   1      4      1      5      6
+     8   2      4      1      5      7
+     9   3      4      1      5     10
+    10   4      1      5      7      9
+    11   4      1      5      7      8
+    12   5      6      5      7      9
+    13   5      6      5      7      8
+    14   6     10      5      7      9
+    15   6     10      5      7      8
+    16   7      1      5     10     11
+    17   7      1      5     10     12
+    18   8      1      5     10     13
+    19   9      6      5     10     11
+    20   9      6      5     10     12
+    21  10      6      5     10     13
+    22  11     11     10      5      7
+    23  11     12     10      5      7
+    24  12      7      5     10     13
+    25  13      5     10     13     14
+    26  13      5     10     13     22
+    27  14     11     10     13     14
+    28  14     11     10     13     22
+    29  14     12     10     13     14
+    30  14     12     10     13     22
+    31  15     10     13     14     15
+    32  16     10     13     14     16
+    33  17     15     14     13     22
+    34  18     22     13     14     16
+    35  16     10     13     22     20
+    36  15     10     13     22     23
+    37  18     14     13     22     20
+    38  17     23     22     13     14
+    39  17     17     16     14     13
+    40  18     13     14     16     18
+    41  19     15     14     16     17
+    42  17     15     14     16     18
+    43  17     19     18     16     14
+    44  18     14     16     18     20
+    45  19     17     16     18     19
+    46  17     17     16     18     20
+    47  17     21     20     18     16
+    48  18     16     18     20     22
+    49  19     19     18     20     21
+    50  17     19     18     20     22
+    51  17     23     22     20     18
+    52  18     18     20     22     13
+    53  19     21     20     22     23
+    54  17     21     20     22     13
+
+Impropers
+
+     1   1      5      7      9      8 
+     2   2     10     13     14     22 
+     3   3     15     14     13     16 
+     4   3     17     16     14     18 
+     5   3     19     18     16     20 
+     6   3     21     20     18     22 
+     7   3     23     22     20     13 
+     8   4      2      1      3      5 
+     9   4      2      1      4      5 
+    10   4      3      1      4      5 
+    11   5      2      1      3      4 
+    12   6      1      5      6      7 
+    13   7      1      5     10      6 
+    14   8      1      5     10      7 
+    15   9     10      5      6      7 
+    16  10      5     10     11     12 
+    17  11      5     10     11     13 
+    18  11      5     10     12     13 
+    19  12     11     10     12     13 
+
diff --git a/tools/msi2lmp/test/crambin.car b/tools/msi2lmp/test/crambin.car
new file mode 100644
index 0000000000..cee005c9b9
--- /dev/null
+++ b/tools/msi2lmp/test/crambin.car
@@ -0,0 +1,649 @@
+!BIOSYM archive 3                                                               
+PBC=OFF                                                                         
+input file for discover                                                         
+!DATE Mon Jul 14 13:41:23 1997                                                  
+N       17.047000885   14.098999977    3.625000000 THRN 1      n4      N  -0.500
+HN3     16.238992691   14.681707382    3.886676073 THRN 1      hn      H   0.360
+HN1     17.917675018   14.581335068    3.889913321 THRN 1      hn      H   0.360
+HN2     17.039421082   13.939416885    2.607465982 THRN 1      hn      H   0.360
+CA      16.966999054   12.784000397    4.337999821 THRN 1      ca      C   0.320
+HA      16.972635269   11.928232193    3.662923098 THRN 1      h       H   0.100
+C       15.685000420   12.755000114    5.132999897 THRN 1      c'      C   0.380
+O       15.267999649   13.824999809    5.593999863 THRN 1      o'      O  -0.380
+CB      18.170000076   12.703000069    5.336999893 THRN 1      c1      C  -0.070
+HB      18.120826721   13.621001244    5.922624588 THRN 1      h       H   0.100
+OG1     19.333999634   12.829000473    4.462999821 THRN 1      oh      O  -0.380
+HG1     19.691650391   13.794054985    4.503693104 THRN 1      ho      H   0.350
+CG2     18.149999619   11.545999527    6.303999901 THRN 1      c3      C  -0.300
+HG21    19.007284164   11.616475105    6.973474979 THRN 1      h       H   0.100
+HG22    17.230155945   11.575787544    6.888035774 THRN 1      h       H   0.100
+HG23    18.198083878   10.608263016    5.750428200 THRN 1      h       H   0.100
+N       15.114999771   11.555000305    5.264999866 THR  2      n       N  -0.500
+HN      15.528337479   10.717791557    4.830105782 THR  2      hn      H   0.280
+CA      13.855999947   11.468999863    6.065999985 THR  2      ca      C   0.120
+HA      13.508913994   12.491562843    6.214313030 THR  2      h       H   0.100
+C       14.163999557   10.784999847    7.379000187 THR  2      c'      C   0.380
+O       14.993000031    9.862000465    7.442999840 THR  2      o'      O  -0.380
+CB      12.732000351   10.711000443    5.261000156 THR  2      c1      C  -0.070
+HB      11.753349304   10.621357918    5.732493877 THR  2      h       H   0.100
+OG1     13.307999611    9.439000130    4.926000118 THR  2      oh      O  -0.380
+HG1     12.585855484    8.833214760    4.510751247 THR  2      ho      H   0.350
+CG2     12.484000206   11.442000389    3.894999981 THR  2      c3      C  -0.300
+HG21    11.803796768   10.849267006    3.283370495 THR  2      h       H   0.100
+HG22    12.044157028   12.421771049    4.081242085 THR  2      h       H   0.100
+HG23    13.431519508   11.563512802    3.370076180 THR  2      h       H   0.100
+N       13.487999916   11.241000175    8.416999817 CYS  3      n       N  -0.500
+HN      12.810626030   12.002311707    8.267102242 CYS  3      hn      H   0.280
+CA      13.659999847   10.706999779    9.786999702 CYS  3      ca      C   0.120
+HA      14.238283157    9.783084869    9.778588295 CYS  3      h       H   0.100
+C       12.269000053   10.430999756   10.322999954 CYS  3      c'      C   0.380
+O       11.392999649   11.307999611   10.185000420 CYS  3      o'      O  -0.380
+CB      14.368000031   11.748000145   10.690999985 CYS  3      c2      C  -0.300
+HB1     13.670405388   12.570071220   10.851186752 CYS  3      h       H   0.100
+HB2     14.606354713   11.254445076   11.633172989 CYS  3      h       H   0.100
+SG      15.885000229   12.425999641   10.015999794 CYS  3      s1      S   0.100
+N       12.019000053    9.272000313   10.928000450 CYS  4      n       N  -0.500
+HN      12.770128250    8.579818726   11.060630798 CYS  4      hn      H   0.280
+CA      10.645999908    8.991000175   11.407999992 CYS  4      ca      C   0.120
+HA      10.045209885    9.855814934   11.126492500 CYS  4      h       H   0.100
+C       10.654000282    8.793000221   12.918999672 CYS  4      c'      C   0.380
+O       11.659000397    8.295999527   13.491000175 CYS  4      o'      O  -0.380
+CB      10.057000160    7.751999855   10.682000160 CYS  4      c2      C  -0.300
+HB1     10.731808662    6.925758839   10.905740738 CYS  4      h       H   0.100
+HB2      9.122684479    7.521792412   11.194015503 CYS  4      h       H   0.100
+SG       9.836999893    8.017999649    8.904000282 CYS  4      s1      S   0.100
+N        9.560999870    9.107999802   13.562999725 PRO  5      n       N  -0.420
+CA       9.447999954    9.034000397   15.012000084 PRO  5      ca      C   0.060
+HA      10.341467857    9.534400940   15.385380745 PRO  5      h       H   0.100
+CD       8.366000175    9.803999901   12.958000183 PRO  5      c2      C   0.060
+HD1      8.002507210    9.270477295   12.079748154 PRO  5      h       H   0.100
+HD2      8.616027832   10.819077492   12.649448395 PRO  5      h       H   0.100
+C        9.288000107    7.670000076   15.605999947 PRO  5      c'      C   0.380
+O        9.489999771    7.519000053   16.819000244 PRO  5      o'      O  -0.380
+CB       8.229999542    9.956999779   15.345000267 PRO  5      c2      C  -0.200
+HB1      7.714309216    9.644173622   16.252912521 PRO  5      h       H   0.100
+HB2      8.527364731   10.997467041   15.475772858 PRO  5      h       H   0.100
+CG       7.337999821    9.786000252   14.114000320 PRO  5      c2      C  -0.200
+HG1      6.782078266    8.848659515   14.135046959 PRO  5      h       H   0.100
+HG2      6.614880562   10.595389366   14.013560295 PRO  5      h       H   0.100
+N        8.875000000    6.685999870   14.795999527 SER  6      n       N  -0.500
+HN       8.693690300    6.898229599   13.804543495 SER  6      hn      H   0.280
+CA       8.673000336    5.314000130   15.279000282 SER  6      ca      C   0.120
+HA       9.487320900    5.098019123   15.970617294 SER  6      h       H   0.100
+C        8.753000259    4.375999928   14.083000183 SER  6      c'      C   0.380
+O        8.725999832    4.857999802   12.923000336 SER  6      o'      O  -0.380
+CB       7.340000153    5.120999813   15.996000290 SER  6      c2      C  -0.170
+HB1      7.303732872    4.135610104   16.460533142 SER  6      h       H   0.100
+HB2      7.204785347    5.896010399   16.750438690 SER  6      h       H   0.100
+OG       6.274000168    5.219999790   15.031000137 SER  6      oh      O  -0.380
+HG       6.086399078    6.211903572   14.826469421 SER  6      ho      H   0.350
+N        8.880999565    3.075000048   14.357999802 ILE  7      n       N  -0.500
+HN       8.958233833    2.761164188   15.335978508 ILE  7      hn      H   0.280
+CA       8.911999702    2.082999945   13.258000374 ILE  7      ca      C   0.120
+HA       9.752125740    2.304961205   12.599957466 ILE  7      h       H   0.100
+C        7.580999851    2.089999914   12.505999565 ILE  7      c'      C   0.380
+O        7.670000076    2.030999899   11.244999886 ILE  7      o'      O  -0.380
+CB       9.206999779    0.676999986   13.923999786 ILE  7      c1      C  -0.100
+HB       8.631069183    0.572530746   14.843504906 ILE  7      h       H   0.100
+CG1     10.713999748    0.702000022   14.312000275 ILE  7      c2      C  -0.200
+HG11    11.291265488    0.728613675   13.387794495 ILE  7      h       H   0.100
+HG12    10.887344360    1.603095889   14.900283813 ILE  7      h       H   0.100
+CG2      8.810999870   -0.476999998   12.968999863 ILE  7      c3      C  -0.300
+HG21     9.032923698   -1.433422685   13.442394257 ILE  7      h       H   0.100
+HG22     7.744652271   -0.418968171   12.750744820 ILE  7      h       H   0.100
+HG23     9.376438141   -0.391609550   12.041049957 ILE  7      h       H   0.100
+CD1     11.185000420   -0.515999973   15.142000198 ILE  7      c3      C  -0.300
+HD11    11.020709038   -1.430322766   14.571805000 ILE  7      h       H   0.100
+HD12    12.246717453   -0.414458960   15.366830826 ILE  7      h       H   0.100
+HD13    10.619837761   -0.562440276   16.072879791 ILE  7      h       H   0.100
+N        6.458000183    2.161999941   13.159000397 VAL  8      n       N  -0.500
+HN       6.476118088    2.187154531   14.188533783 VAL  8      hn      H   0.280
+CA       5.144999981    2.209000111   12.453000069 VAL  8      ca      C   0.120
+HA       5.026936531    1.265246391   11.920561790 VAL  8      h       H   0.100
+C        5.114999771    3.378999949   11.461000443 VAL  8      c'      C   0.380
+O        4.664000034    3.267999887   10.343000412 VAL  8      o'      O  -0.380
+CB       3.994999886    2.354000092   13.477999687 VAL  8      c1      C  -0.100
+HB       4.418568611    3.051678419   14.200449944 VAL  8      h       H   0.100
+CG1      2.716000080    2.891000032   12.869000435 VAL  8      c3      C  -0.300
+HG11     1.981043458    3.059607983   13.656088829 VAL  8      h       H   0.100
+HG12     2.923026085    3.831490993   12.358395576 VAL  8      h       H   0.100
+HG13     2.322393417    2.168816090   12.153719902 VAL  8      h       H   0.100
+CG2      3.757999897    1.031999946   14.208000183 VAL  8      c3      C  -0.300
+HG21     3.374393702    0.292122275   13.505486488 VAL  8      h       H   0.100
+HG22     4.697329521    0.676970363   14.631930351 VAL  8      h       H   0.100
+HG23     3.033046246    1.182916164   15.007855415 VAL  8      h       H   0.100
+N        5.605999947    4.546000004   11.940999985 ALA  9      n       N  -0.500
+HN       5.984637260    4.591287613   12.897809029 ALA  9      hn      H   0.280
+CA       5.598000050    5.767000198   11.081999779 ALA  9      ca      C   0.120
+HA       4.565777779    5.921326160   10.767674446 ALA  9      h       H   0.100
+C        6.440999985    5.526999950    9.850000381 ALA  9      c'      C   0.380
+O        6.052000046    5.933000088    8.744000435 ALA  9      o'      O  -0.380
+CB       6.021999836    6.977000237   11.890999794 ALA  9      c3      C  -0.300
+HB1      5.950239658    7.871601582   11.272420883 ALA  9      h       H   0.100
+HB2      5.369528770    7.081964016   12.757813454 ALA  9      h       H   0.100
+HB3      7.051515102    6.848640919   12.225253105 ALA  9      h       H   0.100
+N        7.646999836    4.908999920   10.005000114 ARG  10     n       N  -0.500
+HN       7.968383789    4.648912430   10.948380470 ARG  10     hn      H   0.280
+CA       8.496000290    4.609000206    8.836999893 ARG  10     ca      C   0.120
+HA       8.672454834    5.551135063    8.318015099 ARG  10     h       H   0.100
+C        7.797999859    3.608999968    7.875999928 ARG  10     c'      C   0.380
+O        7.877999783    3.778000116    6.651000023 ARG  10     o'      O  -0.380
+CB       9.847000122    4.019999981    9.305000305 ARG  10     c2      C  -0.200
+HB1     10.292553902    4.780714035    9.946011543 ARG  10     h       H   0.110
+HB2      9.592742920    3.191395044    9.965959549 ARG  10     h       H   0.110
+CG      10.751999855    3.607000113    8.149000168 ARG  10     c2      C  -0.200
+HG1     11.631093979    3.136696339    8.589575768 ARG  10     h       H   0.130
+HG2     10.187005997    2.897431850    7.544521332 ARG  10     h       H   0.130
+CD      11.225999832    4.698999882    7.243999958 ARG  10     c2      C  -0.160
+HD1     11.795847893    4.300052166    6.404825211 ARG  10     h       H   0.130
+HD2     10.397437096    5.319350719    6.902313709 ARG  10     h       H   0.130
+NE      12.142999649    5.571000099    8.034999847 ARG  10     n       N  -0.560
+CZ      12.758000374    6.609000206    7.442999840 ARG  10     cr      C   0.380
+NH1     12.538999557    6.932000160    6.157999992 ARG  10     n2      N  -0.560
+HH11    11.887275696    6.371951103    5.590105534 ARG  10     hn      H   0.280
+HH12    13.022671700    7.739827156    5.740416050 ARG  10     hn      H   0.280
+NH2     13.600999832    7.322000027    8.201999664 ARG  10     n2      N  -0.560
+HH21    13.756224632    7.059009075    9.185687065 ARG  10     hn      H   0.280
+HH22    14.093895912    8.133021355    7.801752567 ARG  10     hn      H   0.280
+N        7.185999870    2.582000017    8.444999695 SER  11     n       N  -0.500
+HN       7.181996822    2.472300768    9.469133377 SER  11     hn      H   0.280
+CA       6.500000000    1.583999991    7.565000057 SER  11     ca      C   0.120
+HA       7.232992172    1.158654571    6.879504681 SER  11     h       H   0.100
+C        5.381999969    2.312999964    6.772999763 SER  11     c'      C   0.380
+O        5.212999821    2.016000032    5.557000160 SER  11     o'      O  -0.380
+CB       5.907999992    0.462000012    8.399999619 SER  11     c2      C  -0.170
+HB1      5.275885105    0.867496729    9.190001488 SER  11     h       H   0.100
+HB2      5.339412212   -0.222457558    7.770455360 SER  11     h       H   0.100
+OG       6.989999771   -0.272000015    9.012000084 SER  11     oh      O  -0.380
+HG       6.754035950   -0.477917194    9.993233681 SER  11     ho      H   0.350
+N        4.647999763    3.181999922    7.446000099 ASN  12     n       N  -0.500
+HN       4.830713749    3.344167471    8.446608543 ASN  12     hn      H   0.280
+CA       3.545000076    3.934999943    6.750999928 ASN  12     ca      C   0.120
+HA       2.931945086    3.139469147    6.327450275 ASN  12     h       H   0.100
+C        4.106999874    4.850999832    5.690999985 ASN  12     c'      C   0.380
+O        3.536000013    5.000999928    4.617000103 ASN  12     o'      O  -0.380
+CB       2.663000107    4.677000046    7.748000145 ASN  12     c2      C  -0.200
+HB1      3.340831280    5.294844151    8.336993217 ASN  12     h       H   0.100
+HB2      2.070847750    5.373784065    7.154748440 ASN  12     h       H   0.100
+CG       1.802000046    3.734999895    8.609999657 ASN  12     c'      C   0.380
+OD1      1.567000031    2.612999916    8.164999962 ASN  12     o'      O  -0.380
+ND2      1.394000053    4.251999855    9.767000198 ASN  12     n2      N  -0.560
+HD21     1.661958218    5.212530613   10.024837494 ASN  12     hn      H   0.280
+HD22     0.810311615    3.691485643   10.404206276 ASN  12     hn      H   0.280
+N        5.258999825    5.498000145    6.005000114 PHE  13     n       N  -0.500
+HN       5.665558815    5.373039246    6.943080425 PHE  13     hn      H   0.280
+CA       5.928999901    6.357999802    5.054999828 PHE  13     ca      C   0.120
+HA       5.242126465    7.176824093    4.840915680 PHE  13     h       H   0.100
+C        6.303999901    5.578000069    3.799000025 PHE  13     c'      C   0.380
+O        6.136000156    6.072000027    2.653000116 PHE  13     o'      O  -0.380
+CB       7.183000088    6.993999958    5.754000187 PHE  13     c2      C  -0.200
+HB1      6.822110653    7.422051907    6.689217091 PHE  13     h       H   0.100
+HB2      7.827757359    6.160566807    6.032885551 PHE  13     h       H   0.100
+CG       7.883999825    8.005999565    4.882999897 PHE  13     cp      C   0.000
+CD1      8.906000137    7.585999966    4.026999950 PHE  13     cp      C  -0.100
+HD1      9.200509071    6.536970615    3.996972561 PHE  13     h       H   0.100
+CD2      7.532000065    9.373000145    4.982999802 PHE  13     cp      C  -0.100
+HD2      6.777885437    9.706417084    5.695912361 PHE  13     h       H   0.100
+CE1      9.560000420    8.538999557    3.194000006 PHE  13     cp      C  -0.100
+HE1     10.356478691    8.246096611    2.509945869 PHE  13     h       H   0.100
+CE2      8.175999641   10.281000137    4.144999981 PHE  13     cp      C  -0.100
+HE2      7.907211304   11.336964607    4.173122406 PHE  13     h       H   0.100
+CZ       9.140999794    9.845000267    3.292000055 PHE  13     cp      C  -0.100
+HZ       9.614526749   10.580624580    2.641823530 PHE  13     h       H   0.100
+N        6.900000095    4.389999866    3.989000082 ASN  14     n       N  -0.500
+HN       7.056817055    4.026083469    4.939722538 ASN  14     hn      H   0.280
+CA       7.330999851    3.607000113    2.790999889 ASN  14     ca      C   0.120
+HA       8.025202751    4.266238213    2.269859314 ASN  14     h       H   0.100
+C        6.116000175    3.210000038    1.914999962 ASN  14     c'      C   0.380
+O        6.239999771    3.144000053    0.684000015 ASN  14     o'      O  -0.380
+CB       8.145000458    2.404000044    3.240000010 ASN  14     c2      C  -0.200
+HB1      7.607684612    1.901341796    4.044192791 ASN  14     h       H   0.100
+HB2      8.238607407    1.714848042    2.400710344 ASN  14     h       H   0.100
+CG       9.555000305    2.855999947    3.730000019 ASN  14     c'      C   0.380
+OD1     10.012999535    3.894999981    3.322999954 ASN  14     o'      O  -0.380
+ND2     10.119999886    1.955999970    4.539000034 ASN  14     n2      N  -0.560
+HD21     9.602790833    1.105753064    4.804471970 ASN  14     hn      H   0.280
+HD22    11.072957993    2.112127066    4.897321224 ASN  14     hn      H   0.280
+N        4.993000031    2.927000046    2.571000099 VAL  15     n       N  -0.500
+HN       4.955123901    2.932416916    3.600289106 VAL  15     hn      H   0.280
+CA       3.782000065    2.598999977    1.741999984 VAL  15     ca      C   0.120
+HA       4.121348858    1.813766837    1.066462040 VAL  15     h       H   0.100
+C        3.296000004    3.871000051    1.003999949 VAL  15     c'      C   0.380
+O        2.947000027    3.816999912   -0.188999996 VAL  15     o'      O  -0.380
+CB       2.697999954    1.952999949    2.608000040 VAL  15     c1      C  -0.100
+HB       2.505213737    2.550559521    3.498986244 VAL  15     h       H   0.100
+CG1      1.383999944    1.825999975    1.805999994 VAL  15     c3      C  -0.300
+HG11     0.627347350    1.339950681    2.421900034 VAL  15     h       H   0.100
+HG12     1.035640240    2.818121433    1.518877268 VAL  15     h       H   0.100
+HG13     1.560454965    1.230180860    0.910475850 VAL  15     h       H   0.100
+CG2      3.174000025    0.532999992    3.005000114 VAL  15     c3      C  -0.300
+HG21     3.344338417   -0.058414809    2.105381727 VAL  15     h       H   0.100
+HG22     4.101772785    0.605659664    3.572501659 VAL  15     h       H   0.100
+HG23     2.411232710    0.051358268    3.616807222 VAL  15     h       H   0.100
+N        3.321000099    4.986999989    1.720000029 CYS  16     n       N  -0.500
+HN       3.642014980    4.956790447    2.698231459 CYS  16     hn      H   0.280
+CA       2.890000105    6.284999847    1.126000047 CYS  16     ca      C   0.120
+HA       1.819724441    6.204565048    0.935894310 CYS  16     h       H   0.100
+C        3.687000036    6.597000122   -0.111000001 CYS  16     c'      C   0.380
+O        3.200000048    7.146999836   -1.103000045 CYS  16     o'      O  -0.380
+CB       3.039000034    7.368999958    2.240000010 CYS  16     c2      C  -0.300
+HB1      2.427302361    7.046223164    3.082461596 CYS  16     h       H   0.100
+HB2      4.076938152    7.344151497    2.571914196 CYS  16     h       H   0.100
+SG       2.559000015    9.013999939    1.649000049 CYS  16     s1      S   0.100
+N        4.997000217    6.227000237   -0.100000001 ARG  17     n       N  -0.500
+HN       5.366806507    5.742030144    0.730028629 ARG  17     hn      H   0.280
+CA       5.894999981    6.488999844   -1.213000059 ARG  17     ca      C   0.120
+HA       5.606140137    7.505477905   -1.480268955 ARG  17     h       H   0.100
+C        5.737999916    5.559999943   -2.408999920 ARG  17     c'      C   0.380
+O        6.228000164    5.901000023   -3.506999969 ARG  17     o'      O  -0.380
+CB       7.369999886    6.506999969   -0.731000006 ARG  17     c2      C  -0.200
+HB1      7.554117680    5.576966763   -0.193190947 ARG  17     h       H   0.110
+HB2      8.006169319    6.572014809   -1.613701701 ARG  17     h       H   0.110
+CG       7.717000008    7.686999798    0.206000000 ARG  17     c2      C  -0.200
+HG1      6.892404079    7.845237732    0.901055515 ARG  17     h       H   0.130
+HG2      8.617112160    7.442208767    0.769892812 ARG  17     h       H   0.130
+CD       7.948999882    8.946999550   -0.615000010 ARG  17     c2      C  -0.160
+HD1      7.120620728    9.063755989   -1.313753128 ARG  17     h       H   0.130
+HD2      7.958537579    9.803778648    0.058749799 ARG  17     h       H   0.130
+NE       9.211999893    8.855999947   -1.337000012 ARG  17     n       N  -0.560
+CZ       9.536999702    9.532999992   -2.430999994 ARG  17     cr      C   0.380
+NH1      8.659000397   10.350000381   -3.032000065 ARG  17     n2      N  -0.560
+HH11     7.687877178   10.401560783   -2.692646742 ARG  17     hn      H   0.280
+HH12     8.956042290   10.925786018   -3.832710981 ARG  17     hn      H   0.280
+NH2     10.793000221    9.491000175   -2.898999929 ARG  17     n2      N  -0.560
+HH21    11.487204552    8.872345924   -2.456000090 ARG  17     hn      H   0.280
+HH22    11.063426018   10.077307701   -3.701504469 ARG  17     hn      H   0.280
+N        5.051000118    4.410999775   -2.203999996 LEU  18     n       N  -0.500
+HN       4.617259026    4.215945244   -1.290368676 LEU  18     hn      H   0.280
+CA       4.933000088    3.430999994   -3.325999975 LEU  18     ca      C   0.120
+HA       5.980045319    3.132587433   -3.378404140 LEU  18     h       H   0.100
+C        4.396999836    4.013999939   -4.619999886 LEU  18     c'      C   0.380
+O        4.987999916    3.755000114   -5.686999798 LEU  18     o'      O  -0.380
+CB       4.196000099    2.184000015   -2.862999916 LEU  18     c2      C  -0.200
+HB1      3.339328766    2.530950308   -2.285211325 LEU  18     h       H   0.100
+HB2      3.882649422    1.660040379   -3.765982628 LEU  18     h       H   0.100
+CG       4.960000038    1.177999973   -1.991000056 LEU  18     c1      C  -0.100
+HG       5.379372120    1.654240489   -1.104759574 LEU  18     h       H   0.100
+CD1      3.907000065    0.097000003   -1.633999944 LEU  18     c3      C  -0.300
+HD11     4.372385025   -0.676563323   -1.023166656 LEU  18     h       H   0.100
+HD12     3.089181185    0.555318415   -1.077927470 LEU  18     h       H   0.100
+HD13     3.518241882   -0.348654836   -2.549619913 LEU  18     h       H   0.100
+CD2      6.129000187    0.606000006   -2.767999887 LEU  18     c3      C  -0.300
+HD21     5.767732143    0.166402578   -3.697698832 LEU  18     h       H   0.100
+HD22     6.839241505    1.401178122   -2.994605541 LEU  18     h       H   0.100
+HD23     6.621874809   -0.161501810   -2.171245098 LEU  18     h       H   0.100
+N        3.328999996    4.795000076   -4.543000221 PRO  19     n       N  -0.420
+CA       2.792000055    5.375999928   -5.796999931 PRO  19     ca      C   0.060
+HA       2.750592709    4.562232971   -6.520994663 PRO  19     h       H   0.100
+CD       2.421000004    4.940999985   -3.407999992 PRO  19     c2      C   0.060
+HD1      2.893075705    5.502179623   -2.601574659 PRO  19     h       H   0.100
+HD2      2.129873276    3.967023134   -3.014662504 PRO  19     h       H   0.100
+C        3.572999954    6.539999962   -6.322000027 PRO  19     c'      C   0.380
+O        3.259999990    7.045000076   -7.421999931 PRO  19     o'      O  -0.380
+CB       1.358000040    5.765999794   -5.472000122 PRO  19     c2      C  -0.200
+HB1      1.137144327    6.795158386   -5.755116940 PRO  19     h       H   0.100
+HB2      0.636163235    5.061525822   -5.885241508 PRO  19     h       H   0.100
+CG       1.223000050    5.693999767   -3.993000031 PRO  19     c2      C  -0.200
+HG1      1.192069173    6.702612400   -3.580879211 PRO  19     h       H   0.100
+HG2      0.303467065    5.167813301   -3.736705542 PRO  19     h       H   0.100
+N        4.565000057    7.046999931   -5.559000015 GLY  20     n       N  -0.500
+HN       4.763685703    6.625352859   -4.640502453 GLY  20     hn      H   0.280
+CA       5.366000175    8.190999985   -6.018000126 GLY  20     cg      C   0.020
+HA1      6.411324024    7.914688587   -5.879978657 GLY  20     h       H   0.100
+HA2      5.204787731    8.272821426   -7.092902660 GLY  20     h       H   0.100
+C        5.006999969    9.480999947   -5.280000210 GLY  20     c'      C   0.380
+O        5.534999847   10.510000229   -5.730000019 GLY  20     o'      O  -0.380
+N        4.181000233    9.437999725   -4.262000084 THR  21     n       N  -0.500
+HN       3.805485964    8.521671295   -3.978747845 THR  21     hn      H   0.280
+CA       3.766999960   10.609000206   -3.513000011 THR  21     ca      C   0.120
+HA       3.186850548   11.287978172   -4.137912750 THR  21     h       H   0.100
+C        5.017000198   11.397000313   -3.042000055 THR  21     c'      C   0.380
+O        5.947000027   10.756999969   -2.523000002 THR  21     o'      O  -0.380
+CB       2.992000103   10.187999725   -2.224999905 THR  21     c1      C  -0.070
+HB       3.722551346    9.746408463   -1.547215223 THR  21     h       H   0.100
+OG1      2.051000118    9.144000053   -2.622999907 THR  21     oh      O  -0.380
+HG1      1.135602355    9.567562103   -2.831667185 THR  21     ho      H   0.350
+CG2      2.259999990   11.348999977   -1.550999999 THR  21     c3      C  -0.300
+HG21     1.741620898   10.986124992   -0.663473487 THR  21     h       H   0.100
+HG22     2.980043650   12.114913940   -1.262877345 THR  21     h       H   0.100
+HG23     1.535783529   11.774766922   -2.245502472 THR  21     h       H   0.100
+N        4.971000195   12.703000069   -3.176000118 PRO  22     n       N  -0.420
+CA       6.143000126   13.512999535   -2.696000099 PRO  22     ca      C   0.060
+HA       7.038496494   13.344851494   -3.294257641 PRO  22     h       H   0.100
+CD       3.963999987   13.567000389   -3.811000109 PRO  22     c2      C   0.060
+HD1      3.145355940   13.595741272   -3.091906309 PRO  22     h       H   0.100
+HD2      3.722736835   13.055393219   -4.742746353 PRO  22     h       H   0.100
+C        6.400000095   13.232999802   -1.225000024 PRO  22     c'      C   0.380
+O        5.485000134   13.060999870   -0.381999999 PRO  22     o'      O  -0.380
+CB       5.703000069   14.968999863   -2.920000076 PRO  22     c2      C  -0.200
+HB1      5.180837631   15.406009674   -2.068842649 PRO  22     h       H   0.100
+HB2      6.486554623   15.606681824   -3.329272270 PRO  22     h       H   0.100
+CG       4.676000118   14.892999649   -3.996000051 PRO  22     c2      C  -0.200
+HG1      3.913127184   15.665482521   -3.899067879 PRO  22     h       H   0.100
+HG2      5.117558002   14.866248131   -4.992198467 PRO  22     h       H   0.100
+N        7.728000164   13.296999931   -0.921000004 GLU  23     n       N  -0.500
+HN       8.435604095   13.473001480   -1.648475647 GLU  23     hn      H   0.280
+CA       8.114000320   13.102999687    0.500000000 GLU  23     ca      C   0.120
+HA       7.816065788   12.094260216    0.785972416 GLU  23     h       H   0.100
+C        7.427000046   14.072999954    1.409999967 GLU  23     c'      C   0.380
+O        7.035999775   13.682000160    2.539999962 GLU  23     o'      O  -0.380
+CB       9.647999763   13.284999847    0.660000026 GLU  23     c2      C  -0.200
+HB1      9.905550957   14.228507996    0.178793058 GLU  23     h       H   0.100
+HB2      9.841214180   13.411215782    1.725287557 GLU  23     h       H   0.100
+CG      10.439999580   12.093000412    0.063000001 GLU  23     c2      C  -0.200
+HG1      9.979146957   11.185737610    0.453625947 GLU  23     h       H   0.100
+HG2     10.252198219   12.100539207   -1.010673165 GLU  23     h       H   0.100
+CD      11.940999985   12.170000076    0.391000003 GLU  23     c'      C   0.380
+OE1     12.416000366   13.225000381    0.680999994 GLU  23     o'      O  -0.350
+OE2     12.538999557   11.069999695    0.291999996 GLU  23     oh      O  -0.380
+HE2     11.852339745   10.318097115    0.136945918 GLU  23     ho      H   0.350
+N        7.211999893   15.333999634    0.966000021 ALA  24     n       N  -0.500
+HN       7.454528332   15.605654716    0.002525384 ALA  24     hn      H   0.280
+CA       6.613999844   16.316999435    1.912999988 ALA  24     ca      C   0.120
+HA       7.281579018   16.350204468    2.774008274 ALA  24     h       H   0.100
+C        5.211999893   15.935999870    2.349999905 ALA  24     c'      C   0.380
+O        4.782000065   16.166000366    3.494999886 ALA  24     o'      O  -0.380
+CB       6.605000019   17.694999695    1.246000051 ALA  24     c3      C  -0.300
+HB1      6.237848759   18.439016342    1.952922821 ALA  24     h       H   0.100
+HB2      7.617130280   17.956361771    0.937162876 ALA  24     h       H   0.100
+HB3      5.953601360   17.672107697    0.372354269 ALA  24     h       H   0.100
+N        4.445000172   15.317999840    1.404999971 ILE  25     n       N  -0.500
+HN       4.817237854   15.149471283    0.459517360 ILE  25     hn      H   0.280
+CA       3.073999882   14.894000053    1.756000042 ILE  25     ca      C   0.120
+HA       2.651019573   15.738821983    2.299565554 ILE  25     h       H   0.100
+C        3.085000038   13.642999649    2.644999981 ILE  25     c'      C   0.380
+O        2.315000057   13.522999763    3.578000069 ILE  25     o'      O  -0.380
+CB       2.203999996   14.637000084    0.462000012 ILE  25     c1      C  -0.100
+HB       2.766484499   14.064008713   -0.275151134 ILE  25     h       H   0.100
+CG1      1.815000057   16.048000336   -0.128999993 ILE  25     c2      C  -0.200
+HG11     2.730222702   16.635150909   -0.204643890 ILE  25     h       H   0.100
+HG12     1.443681121   15.888158798   -1.141261339 ILE  25     h       H   0.100
+CG2      0.902999997   13.864000320    0.810999990 ILE  25     c3      C  -0.300
+HG21     0.304098606   13.734000206   -0.090398379 ILE  25     h       H   0.100
+HG22     1.159095764   12.886850357    1.220502138 ILE  25     h       H   0.100
+HG23     0.331401974   14.427850723    1.548189402 ILE  25     h       H   0.100
+CD1      0.755999982   16.760999680    0.757000029 ILE  25     c3      C  -0.300
+HD11     1.158126354   16.905153275    1.759802103 ILE  25     h       H   0.100
+HD12     0.510290921   17.729721069    0.321907312 ILE  25     h       H   0.100
+HD13    -0.144283146   16.148948669    0.811632454 ILE  25     h       H   0.100
+N        4.032000065   12.763999939    2.312999964 CYS  26     n       N  -0.500
+HN       4.636651039   12.911288261    1.492266655 CYS  26     hn      H   0.280
+CA       4.179999828   11.548999786    3.187000036 CYS  26     ca      C   0.120
+HA       3.168948889   11.146821976    3.251257181 CYS  26     h       H   0.100
+C        4.631999969   11.944000244    4.596000195 CYS  26     c'      C   0.380
+O        4.227000237   11.251999855    5.546999931 CYS  26     o'      O  -0.380
+CB       5.038000107   10.517999649    2.539000034 CYS  26     c2      C  -0.300
+HB1      5.986673355   10.992624283    2.288298368 CYS  26     h       H   0.100
+HB2      5.186637402    9.715300560    3.261275530 CYS  26     h       H   0.100
+SG       4.348999977    9.793999672    1.021999955 CYS  26     s1      S   0.100
+N        5.407999992   13.012000084    4.693999767 ALA  27     n       N  -0.500
+HN       5.691634178   13.513016701    3.839930773 ALA  27     hn      H   0.280
+CA       5.879000187   13.501999855    6.026000023 ALA  27     ca      C   0.120
+HA       6.445541859   12.670074463    6.444367886 ALA  27     h       H   0.100
+C        4.696000099   13.907999992    6.881999969 ALA  27     c'      C   0.380
+O        4.527999878   13.421999931    8.024999619 ALA  27     o'      O  -0.380
+CB       6.880000114   14.614999771    5.829999924 ALA  27     c3      C  -0.300
+HB1      7.267490864   14.930619240    6.798676968 ALA  27     h       H   0.100
+HB2      7.702079296   14.259757042    5.208639622 ALA  27     h       H   0.100
+HB3      6.394177914   15.459349632    5.340969563 ALA  27     h       H   0.100
+N        3.826999903   14.802000046    6.357999802 THR  28     n       N  -0.500
+HN       3.955853701   15.176399231    5.407146454 THR  28     hn      H   0.280
+CA       2.690999985   15.220999718    7.193999767 THR  28     ca      C   0.120
+HA       3.191283464   15.484881401    8.125762939 THR  28     h       H   0.100
+C        1.672000051   14.131999969    7.434000015 THR  28     c'      C   0.380
+O        0.947000027   14.112000465    8.468000412 THR  28     o'      O  -0.380
+CB       1.985999942   16.520000458    6.613999844 THR  28     c1      C  -0.070
+HB       1.055821180   16.708566666    7.150013447 THR  28     h       H   0.100
+OG1      1.664000034   16.221000671    5.230000019 THR  28     oh      O  -0.380
+HG1      1.387834191   17.087430954    4.746335030 THR  28     ho      H   0.350
+CG2      2.914000034   17.739000320    6.699999809 THR  28     c3      C  -0.300
+HG21     2.420290470   18.604087830    6.257310867 THR  28     h       H   0.100
+HG22     3.144372940   17.947925568    7.744690895 THR  28     h       H   0.100
+HG23     3.837480545   17.532133102    6.159175873 THR  28     h       H   0.100
+N        1.621000051   13.189999580    6.511000156 TYR  29     n       N  -0.500
+HN       2.223951578   13.259345055    5.678810120 TYR  29     hn      H   0.280
+CA       0.714999974   12.045000076    6.657000065 TYR  29     ca      C   0.120
+HA      -0.294524491   12.413607597    6.838903904 TYR  29     h       H   0.100
+C        1.125000000   11.125000000    7.815000057 TYR  29     c'      C   0.380
+O        0.286000013   10.631999969    8.545000076 TYR  29     o'      O  -0.380
+CB       0.754999995   11.229000092    5.322000027 TYR  29     c2      C  -0.200
+HB1      0.514248192   11.922528267    4.516296864 TYR  29     h       H   0.100
+HB2      1.786919236   10.911371231    5.172484398 TYR  29     h       H   0.100
+CG      -0.202999994   10.043999672    5.354000092 TYR  29     cp      C   0.000
+CD1     -1.547000051   10.336999893    5.644999981 TYR  29     cp      C  -0.100
+HD1     -1.844175816   11.365451813    5.850120068 TYR  29     h       H   0.100
+CD2      0.193000004    8.750000000    5.099999905 TYR  29     cp      C  -0.100
+HD2      1.231727839    8.520407677    4.862445831 TYR  29     h       H   0.100
+CE1     -2.496000051    9.329000473    5.672999859 TYR  29     cp      C  -0.100
+HE1     -3.542724609    9.551148415    5.880649567 TYR  29     h       H   0.100
+CE2     -0.800999999    7.704999924    5.156000137 TYR  29     cp      C  -0.100
+HE2     -0.521442473    6.666428089    4.979036331 TYR  29     h       H   0.100
+CZ      -2.078999996    8.031000137    5.429999828 TYR  29     cp      C   0.030
+OH      -3.096999884    7.057000160    5.458000183 TYR  29     oh      O  -0.380
+HH      -4.016462326    7.520978928    5.472573757 TYR  29     ho      H   0.350
+N        2.470000029   10.984000206    7.994999886 THR  30     n       N  -0.500
+HN       3.124760151   11.572608948    7.460463524 THR  30     hn      H   0.280
+CA       2.986000061    9.994000435    8.949999809 THR  30     ca      C   0.120
+HA       2.109365702    9.410336494    9.230978012 THR  30     h       H   0.100
+C        3.608999968   10.505000114   10.229999542 THR  30     c'      C   0.380
+O        3.766000032    9.715000153   11.185999870 THR  30     o'      O  -0.380
+CB       4.076000214    9.102999687    8.225000381 THR  30     c1      C  -0.070
+HB       4.516047001    8.447491646    8.976511002 THR  30     h       H   0.100
+OG1      5.125000000   10.027000427    7.823999882 THR  30     oh      O  -0.380
+HG1      5.989885330    9.809993744    8.339540482 THR  30     ho      H   0.350
+CG2      3.493000031    8.324000359    7.034999847 THR  30     c3      C  -0.300
+HG21     4.283595562    7.746788025    6.555538177 THR  30     h       H   0.100
+HG22     2.714145184    7.648486614    7.388787270 THR  30     h       H   0.100
+HG23     3.067262888    9.023551941    6.315641403 THR  30     h       H   0.100
+N        3.983999968   11.763999939   10.241000175 GLY  31     n       N  -0.500
+HN       3.725119591   12.370410919    9.449706078 GLY  31     hn      H   0.280
+CA       4.769000053   12.336000443   11.359999657 GLY  31     cg      C   0.020
+HA1      4.444449425   13.369131088   11.484130859 GLY  31     h       H   0.100
+HA2      4.479221344   11.798232079   12.262736320 GLY  31     h       H   0.100
+C        6.255000114   12.243000031   11.105999947 GLY  31     c'      C   0.380
+O        7.037000179   12.750000000   11.954000473 GLY  31     o'      O  -0.380
+N        6.710000038   11.630999565    9.991999626 CYS  32     n       N  -0.500
+HN       6.054100990   11.116460800    9.387064934 CYS  32     hn      H   0.280
+CA       8.140000343   11.694000244    9.635000229 CYS  32     ca      C   0.120
+HA       8.678412437   11.410507202   10.539347649 CYS  32     h       H   0.100
+C        8.500000000   13.140999794    9.206000328 CYS  32     c'      C   0.380
+O        7.580999851   13.949000359    8.944000244 CYS  32     o'      O  -0.380
+CB       8.503999710   10.685999870    8.529999733 CYS  32     c2      C  -0.300
+HB1      7.987734795   10.995699883    7.621343136 CYS  32     h       H   0.100
+HB2      9.584586143   10.726516724    8.392916679 CYS  32     h       H   0.100
+SG       8.048000336    8.987000465    8.880999565 CYS  32     s1      S   0.100
+N        9.793000221   13.409999847    9.173000336 ILE  33     n       N  -0.500
+HN      10.471553802   12.667460442    9.394585609 ILE  33     hn      H   0.280
+CA      10.279999733   14.760000229    8.822999954 ILE  33     ca      C   0.120
+HA       9.389740944   15.283022881    8.473735809 ILE  33     h       H   0.100
+C       11.345999718   14.657999992    7.743000031 ILE  33     c'      C   0.380
+O       11.970999718   13.583000183    7.552000046 ILE  33     o'      O  -0.380
+CB      10.789999962   15.534999847   10.085000038 ILE  33     c1      C  -0.100
+HB      11.123229027   16.501873016    9.707884789 ILE  33     h       H   0.100
+CG1     12.059000015   14.803000450   10.670999527 ILE  33     c2      C  -0.200
+HG11    11.743847847   13.842393875   11.078448296 ILE  33     h       H   0.100
+HG12    12.756343842   14.617484093    9.854057312 ILE  33     h       H   0.100
+CG2      9.684000015   15.685999870   11.137999535 ILE  33     c3      C  -0.300
+HG21    10.058896065   16.270494461   11.978191376 ILE  33     h       H   0.100
+HG22     8.827452660   16.194667816   10.695638657 ILE  33     h       H   0.100
+HG23     9.378940582   14.700247765   11.489184380 ILE  33     h       H   0.100
+CD1     12.732999802   15.675999641   11.781000137 ILE  33     c3      C  -0.300
+HD11    12.021772385   15.850844383   12.588270187 ILE  33     h       H   0.100
+HD12    13.606328964   15.155009270   12.173381805 ILE  33     h       H   0.100
+HD13    13.041068077   16.631135941   11.355658531 ILE  33     h       H   0.100
+N       11.489999771   15.772999763    7.038000107 ILE  34     n       N  -0.500
+HN      10.853153229   16.566915512    7.196191311 ILE  34     hn      H   0.280
+CA      12.552000046   15.876999855    6.035999775 ILE  34     ca      C   0.120
+HA      13.043725967   14.912866592    5.906565666 ILE  34     h       H   0.100
+C       13.590000153   16.916999817    6.559999943 ILE  34     c'      C   0.380
+O       13.168000221   18.006000519    6.945000172 ILE  34     o'      O  -0.380
+CB      11.987000465   16.360000610    4.681000233 ILE  34     c1      C  -0.100
+HB      11.502662659   17.321004868    4.854168892 ILE  34     h       H   0.100
+CG1     10.913999557   15.338000298    4.163000107 ILE  34     c2      C  -0.200
+HG11    11.380437851   14.426782608    3.788544178 ILE  34     h       H   0.100
+HG12    10.170696259   15.118617058    4.929467201 ILE  34     h       H   0.100
+CG2     13.130999565   16.517000198    3.628999949 ILE  34     c3      C  -0.300
+HG21    12.714348793   16.881505966    2.690041304 ILE  34     h       H   0.100
+HG22    13.869889259   17.228136063    3.998366594 ILE  34     h       H   0.100
+HG23    13.608166695   15.551076889    3.463472128 ILE  34     h       H   0.100
+CD1     10.151000023   16.024000168    2.937999964 ILE  34     c3      C  -0.300
+HD11    10.865941048   16.258329391    2.149300337 ILE  34     h       H   0.100
+HD12     9.395269394   15.340338707    2.551244020 ILE  34     h       H   0.100
+HD13     9.670580864   16.941936493    3.276658058 ILE  34     h       H   0.100
+N       14.855999947   16.493000031    6.535999775 ILE  35     n       N  -0.500
+HN      15.087069511   15.531770706    6.246958256 ILE  35     hn      H   0.280
+CA      15.930000305   17.454000473    6.940999985 ILE  35     ca      C   0.120
+HA      15.448633194   18.412040710    7.137327194 ILE  35     h       H   0.100
+C       16.913000107   17.549999237    5.818999767 ILE  35     c'      C   0.380
+O       17.097000122   16.659999847    4.969999790 ILE  35     o'      O  -0.380
+CB      16.621999741   16.995000839    8.284999847 ILE  35     c1      C  -0.100
+HB      17.372821808   17.751832962    8.512095451 ILE  35     h       H   0.100
+CG1     17.360000610   15.651000023    8.067000389 ILE  35     c2      C  -0.200
+HG11    16.597890854   14.882443428    7.938127518 ILE  35     h       H   0.100
+HG12    17.962522507   15.757192612    7.164896488 ILE  35     h       H   0.100
+CG2     15.592000008   16.974000931    9.434000015 ILE  35     c3      C  -0.300
+HG21    16.095645905   16.731447220   10.369737625 ILE  35     h       H   0.100
+HG22    15.121275902   17.953468323    9.518616676 ILE  35     h       H   0.100
+HG23    14.830537796   16.222230911    9.226348877 ILE  35     h       H   0.100
+CD1     18.298000336   15.206000328    9.218999863 ILE  35     c3      C  -0.300
+HD11    17.719526291   15.091951370   10.135765076 ILE  35     h       H   0.100
+HD12    18.762899399   14.254055977    8.962544441 ILE  35     h       H   0.100
+HD13    19.071800232   15.958778381    9.369535446 ILE  35     h       H   0.100
+N       17.663999557   18.669000626    5.806000233 PRO  36     n       N  -0.420
+CA      18.635000229   18.861000061    4.737999916 PRO  36     ca      C   0.060
+HA      18.191711426   18.625682831    3.770414352 PRO  36     h       H   0.100
+CD      17.371000290   19.899999619    6.596000195 PRO  36     c2      C   0.060
+HD1     17.637220383   19.770334244    7.645006180 PRO  36     h       H   0.100
+HD2     16.312007904   20.154773712    6.554459572 PRO  36     h       H   0.100
+C       19.924999237   18.041999817    4.948999882 PRO  36     c'      C   0.380
+O       20.593000412   17.742000580    3.944999933 PRO  36     o'      O  -0.380
+CB      18.944999695   20.364000320    4.782999992 PRO  36     c2      C  -0.200
+HB1     20.011636734   20.533958435    4.929625034 PRO  36     h       H   0.100
+HB2     18.596609116   20.857370377    3.875635624 PRO  36     h       H   0.100
+CG      18.238000870   20.937000275    5.907999992 PRO  36     c2      C  -0.200
+HG1     18.980670929   21.346309662    6.592840672 PRO  36     h       H   0.100
+HG2     17.637973785   21.766929626    5.534794807 PRO  36     h       H   0.100
+N       20.172000885   17.729999542    6.217000008 GLY  37     n       N  -0.500
+HN      19.520402908   17.994186401    6.969678879 GLY  37     hn      H   0.280
+CA      21.451999664   16.968999863    6.513000011 GLY  37     cg      C   0.020
+HA1     22.220170975   17.196077347    5.773777485 GLY  37     h       H   0.100
+HA2     21.806970596   17.180898666    7.521560192 GLY  37     h       H   0.100
+C       21.142999649   15.477999687    6.427000046 GLY  37     c'      C   0.380
+O       20.138000488   15.022999763    5.877999783 GLY  37     o'      O  -0.380
+N       22.055000305   14.701000214    7.032000065 ALA  38     n       N  -0.500
+HN      22.826601028   15.162067413    7.534940720 ALA  38     hn      H   0.280
+CA      22.018999100   13.241999626    7.019999981 ALA  38     ca      C   0.120
+HA      21.118928909   12.994981766    6.457010269 ALA  38     h       H   0.100
+C       21.944000244   12.628000259    8.395999908 ALA  38     c'      C   0.380
+O       21.868999481   11.387000084    8.435000420 ALA  38     o'      O  -0.380
+CB      23.246000290   12.696999550    6.275000095 ALA  38     c3      C  -0.300
+HB1     23.164216995   11.613998413    6.182674408 ALA  38     h       H   0.100
+HB2     23.296331406   13.143034935    5.281710148 ALA  38     h       H   0.100
+HB3     24.149721146   12.946521759    6.830985546 ALA  38     h       H   0.100
+N       21.893999100   13.435000420    9.435999870 THR  39     n       N  -0.500
+HN      21.824220657   14.451409340    9.284524918 THR  39     hn      H   0.280
+CA      21.936000824   12.911000252   10.809000015 THR  39     ca      C   0.120
+HA      22.114582062   11.836632729   10.764920235 THR  39     h       H   0.100
+C       20.614999771   13.190999985   11.520999908 THR  39     c'      C   0.380
+O       20.357000351   14.317000389   11.947999954 THR  39     o'      O  -0.380
+CB      23.131000519   13.600999832   11.593000412 THR  39     c1      C  -0.070
+HB      22.981323242   14.676721573   11.685302734 THR  39     h       H   0.100
+OG1     24.284000397   13.401000023   10.708999634 THR  39     oh      O  -0.380
+HG1     24.421899796   14.240586281   10.128500938 THR  39     ho      H   0.350
+CG2     23.340000153   12.935000420   12.961999893 THR  39     c3      C  -0.300
+HG21    24.219049454   13.362584114   13.444229126 THR  39     h       H   0.100
+HG22    22.463815689   13.106077194   13.587406158 THR  39     h       H   0.100
+HG23    23.485591888   11.863260269   12.826802254 THR  39     h       H   0.100
+N       19.826999664   12.109999657   11.642000198 CYS  40     n       N  -0.500
+HN      20.122940063   11.185415268   11.297814369 CYS  40     hn      H   0.280
+CA      18.503999710   12.312000275   12.298000336 CYS  40     ca      C   0.120
+HA      18.057098389   13.220839500   11.895023346 CYS  40     h       H   0.100
+C       18.684000015   12.451000214   13.784000397 CYS  40     c'      C   0.380
+O       19.533000946   11.718000412   14.362000465 CYS  40     o'      O  -0.380
+CB      17.582000732   11.116999626   11.996000290 CYS  40     c2      C  -0.300
+HB1     18.086227417   10.251184464   12.425209045 CYS  40     h       H   0.100
+HB2     16.700305939   11.271791458   12.617895126 CYS  40     h       H   0.100
+SG      17.198999405   10.928999901   10.237000465 CYS  40     s1      S   0.100
+N       17.879999161   13.265999794   14.425999641 PRO  41     n       N  -0.420
+CA      17.923999786   13.420999527   15.876999855 PRO  41     ca      C   0.060
+HA      18.941534042   13.662834167   16.183986664 PRO  41     h       H   0.100
+CD      16.858999252   14.149999619   13.779000282 PRO  41     c2      C   0.060
+HD1     16.215919495   13.587250710   13.102345467 PRO  41     h       H   0.100
+HD2     17.329374313   14.943244934   13.197958946 PRO  41     h       H   0.100
+C       17.392000198   12.206000328   16.593999863 PRO  41     c'      C   0.380
+O       16.652000427   11.368000031   16.033000946 PRO  41     o'      O  -0.380
+CB      17.076000214   14.657999992   16.145000458 PRO  41     c2      C  -0.200
+HB1     16.444255829   14.584781647   17.030233383 PRO  41     h       H   0.100
+HB2     17.617696762   15.599854469   16.057970047 PRO  41     h       H   0.100
+CG      16.097999573   14.689000130   14.996999741 PRO  41     c2      C  -0.200
+HG1     15.253420830   14.016077042   15.145191193 PRO  41     h       H   0.100
+HG2     15.789084435   15.700772285   14.734343529 PRO  41     h       H   0.100
+N       17.728000641   12.123999596   17.884000778 GLY  42     n       N  -0.500
+HN      18.268247604   12.885299683   18.319267273 GLY  42     hn      H   0.280
+CA      17.333999634   10.956000328   18.690999985 GLY  42     cg      C   0.020
+HA1     17.766984940   10.084270477   18.200376511 GLY  42     h       H   0.100
+HA2     17.761390686   11.109748840   19.681858063 GLY  42     h       H   0.100
+C       15.875000000   10.687999725   18.871000290 GLY  42     c'      C   0.380
+O       15.434000015    9.550000191   19.166000366 GLY  42     o'      O  -0.380
+N       15.036000252   11.746999741   18.715000153 ASP  43     n       N  -0.500
+HN      15.424054146   12.679033279   18.510971069 ASP  43     hn      H   0.280
+CA      13.564000130   11.572999954   18.836000443 ASP  43     ca      C   0.120
+HA      13.474464417   10.696401596   19.477605820 ASP  43     h       H   0.100
+C       12.935999870   11.227000237   17.469999313 ASP  43     c'      C   0.380
+O       11.720000267   11.039999962   17.427999496 ASP  43     o'      O  -0.380
+CB      12.932999611   12.737000465   19.579999924 ASP  43     c2      C  -0.200
+HB1     11.860553741   12.547567368   19.625556946 ASP  43     h       H   0.100
+HB2     13.367670059   12.754883766   20.579420090 ASP  43     h       H   0.100
+CG      13.140000343   14.093999863   18.958000183 ASP  43     c'      C   0.380
+OD1     14.109000206   14.303000450   18.211999893 ASP  43     o'      O  -0.350
+OD2     12.267000198   14.963000298   19.264999390 ASP  43     oh      O  -0.380
+HD2     12.695192337   15.899699211   19.252908707 ASP  43     ho      H   0.350
+N       13.725000381   11.173999786   16.424999237 TYR  44     n       N  -0.500
+HN      14.713005066   11.441411018   16.540052414 TYR  44     hn      H   0.280
+CA      13.256999969   10.744999886   15.081000328 TYR  44     ca      C   0.120
+HA      12.264418602   10.301728249   15.160951614 TYR  44     h       H   0.100
+C       14.274999619    9.687000275   14.612000465 TYR  44     c'      C   0.380
+O       14.930000305    9.862000465   13.567999840 TYR  44     o'      O  -0.380
+CB      13.199999809   11.913999557   14.071000099 TYR  44     c2      C  -0.200
+HB1     14.121270180   12.493051529   14.134719849 TYR  44     h       H   0.100
+HB2     13.091276169   11.516075134   13.062071800 TYR  44     h       H   0.100
+CG      12.000000000   12.819000244   14.399000168 TYR  44     cp      C   0.000
+CD1     12.119000435   13.852999687   15.331999779 TYR  44     cp      C  -0.100
+HD1     13.067806244   14.011770248   15.844503403 TYR  44     h       H   0.100
+CD2     10.774999619   12.616999626   13.762000084 TYR  44     cp      C  -0.100
+HD2     10.673528671   11.813380241   13.032616615 TYR  44     h       H   0.100
+CE1     11.045000076   14.675000191   15.609999657 TYR  44     cp      C  -0.100
+HE1     11.163392067   15.500525475   16.311847687 TYR  44     h       H   0.100
+CE2      9.675999641   13.432999611   14.048000336 TYR  44     cp      C  -0.100
+HE2      8.726944923   13.273748398   13.536108017 TYR  44     h       H   0.100
+CZ       9.802000046   14.456000328   14.996000290 TYR  44     cp      C   0.030
+OH       8.739999771   15.265000343   15.269000053 TYR  44     oh      O  -0.380
+HH       9.048466682   16.247716904   15.272980690 TYR  44     ho      H   0.350
+N       14.342000008    8.640000343   15.421999931 ALA  45     n       N  -0.500
+HN      13.638368607    8.505084991   16.162000656 ALA  45     hn      H   0.280
+CA      15.444999695    7.666999817   15.246000290 ALA  45     ca      C   0.120
+HA      16.332574844    8.216528893   14.932426453 ALA  45     h       H   0.100
+C       15.170999527    6.532999992   14.279999733 ALA  45     c'      C   0.380
+O       16.093000412    5.704999924   14.038999557 ALA  45     o'      O  -0.380
+CB      15.680000305    7.098999977   16.681999207 ALA  45     c3      C  -0.300
+HB1     16.535034180    6.423069000   16.670495987 ALA  45     h       H   0.100
+HB2     15.876356125    7.920741558   17.370683670 ALA  45     h       H   0.100
+HB3     14.792826653    6.556271553   17.008296967 ALA  45     h       H   0.100
+N       13.965999603    6.501999855   13.739000320 ASNC 46     n       N  -0.500
+HN      13.318986893    7.281283855   13.926057816 ASNC 46     hn      H   0.280
+CA      13.512000084    5.394999981   12.878000259 ASNC 46     ca      C   0.120
+HA      14.292015076    4.641647816   12.988171577 ASNC 46     h       H   0.100
+C       13.310999870    5.853000164   11.454999924 ASNC 46     c-      C   0.140
+O       13.732999802    6.928999901   11.026000023 ASNC 46     o-      O  -0.570
+OXT     12.703000069    4.973000050   10.746000290 ASNC 46     o-      O  -0.570
+CB      12.265999794    4.769000053   13.501000404 ASNC 46     c2      C  -0.200
+HB1     11.471806526    5.515164375   13.476576805 ASNC 46     h       H   0.100
+HB2     11.959742546    3.937092304   12.866779327 ASNC 46     h       H   0.100
+CG      12.538000107    4.303999901   14.921999931 ASNC 46     c'      C   0.380
+OD1     11.982000351    4.848999977   15.885999680 ASNC 46     o'      O  -0.380
+ND2     13.406999588    3.298000097   15.015000343 ASNC 46     n2      N  -0.560
+HD21    13.826193810    2.899175167   14.162875175 ASNC 46     hn      H   0.280
+HD22    13.659525871    2.919377804   15.938999176 ASNC 46     hn      H   0.280
+end                                                                             
+end                                                                             
+
diff --git a/tools/msi2lmp/test/crambin.mdf b/tools/msi2lmp/test/crambin.mdf
new file mode 100644
index 0000000000..9539629ee2
--- /dev/null
+++ b/tools/msi2lmp/test/crambin.mdf
@@ -0,0 +1,840 @@
+!BIOSYM molecular_data 4
+
+!DATE:      Mon Jul 14 13:41:24 1997     INSIGHT generated molecular data file 
+
+#topology                                                                      
+
+@column 1 element                                                              
+@column 2 atom_type cvff                                                       
+@column 3 charge_group cvff                                                    
+@column 4 isotope                                                              
+@column 5 formal_charge                                                        
+@column 6 charge cvff                                                          
+@column 7 switching_atom cvff                                                  
+@column 8 oop_flag cvff                                                        
+@column 9 chirality_flag                                                       
+@column 10 occupancy                                                           
+@column 11 xray_temp_factor                                                    
+@column 12 connections                                                         
+
+@molecule CRAMBIN                                                             
+
+THRN_1:N            N  n4      pep+ 0  0  -0.5000 1 0 8  1.0000 13.7900 CA HN1 HN2 HN3 
+THRN_1:HN3          H  hn      pep+ 0  0   0.3600 0 0 8  1.0000  0.0000 N 
+THRN_1:HN1          H  hn      pep+ 0  0   0.3600 0 0 8  1.0000  0.0000 N 
+THRN_1:HN2          H  hn      pep+ 0  0   0.3600 0 0 8  1.0000  0.0000 N 
+THRN_1:CA           C  ca      pep+ 0  0   0.3200 0 0 8  1.0000 10.8000 C CB N HA 
+THRN_1:HA           H  h       pep+ 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+THRN_1:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  9.1900 O/2.0 CA THR_2:N/1.5 
+THRN_1:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.8500 C/2.0 
+THRN_1:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000 13.0200 CG2 OG1 CA HB 
+THRN_1:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THRN_1:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000 15.0600 CB HG1 
+THRN_1:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
+THRN_1:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000 14.2300 CB HG21 HG22 HG23 
+THRN_1:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THRN_1:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THRN_1:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_2:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.8100 CA THRN_1:C/1.5 HN 
+THR_2:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+THR_2:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  8.3100 C CB N HA 
+THR_2:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+THR_2:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.8000 O/2.0 CA CYS_3:N/1.5 
+THR_2:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.9400 C/2.0 
+THR_2:CB            C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000 10.3200 CG2 OG1 CA HB 
+THR_2:HB            H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THR_2:OG1           O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000 12.8100 CB HG1 
+THR_2:HG1           H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
+THR_2:CG2           C  c3      meG  0  0  -0.3000 1 0 8  1.0000 11.9000 CB HG21 HG22 HG23 
+THR_2:HG21          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_2:HG22          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_2:HG23          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+CYS_3:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.2400 CA THR_2:C/1.5 HN 
+CYS_3:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+CYS_3:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.3900 C CB N HA 
+CYS_3:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+CYS_3:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.4500 O/2.0 CA CYS_4:N/1.5 
+CYS_3:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.5400 C/2.0 
+CYS_3:CB            C  c2      cs   0  0  -0.3000 1 0 8  1.0000  5.9900 SG CA HB1 HB2 
+CYS_3:HB1           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_3:HB2           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_3:SG            S  s1      cs   0  0   0.1000 0 0 8  1.0000  7.0100 CB CYS_40:SG 
+CYS_4:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.9000 CA CYS_3:C/1.5 HN 
+CYS_4:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+CYS_4:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.2400 C CB N HA 
+CYS_4:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+CYS_4:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.7200 O/2.0 CA PRO_5:N/1.5 
+CYS_4:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.3000 C/2.0 
+CYS_4:CB            C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.4100 SG CA HB1 HB2 
+CYS_4:HB1           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_4:HB2           H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_4:SG            S  s1      cs   0  0   0.1000 0 0 8  1.0000  4.7200 CB CYS_32:SG 
+PRO_5:N             N  n       pepN 0  0  -0.4200 1 1 8  1.0000  3.9600 CA CD CYS_4:C/1.5 
+PRO_5:CA            C  ca      pepN 0  0   0.0600 0 0 8  1.0000  4.2500 C CB N HA 
+PRO_5:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+PRO_5:CD            C  c2      pepN 0  0   0.0600 0 0 8  1.0000  5.2000 N CG HD1 HD2 
+PRO_5:HD1           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_5:HD2           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_5:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.9600 O/2.0 CA SER_6:N/1.5 
+PRO_5:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.4400 C/2.0 
+PRO_5:CB            C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.1100 CG CA HB1 HB2 
+PRO_5:HB1           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_5:HB2           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_5:CG            C  c2      meG  0  0  -0.2000 1 0 8  1.0000  5.2400 CD CB HG1 HG2 
+PRO_5:HG1           H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+PRO_5:HG2           H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+SER_6:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.8300 CA PRO_5:C/1.5 HN 
+SER_6:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+SER_6:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.4500 C CB N HA 
+SER_6:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+SER_6:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.9900 O/2.0 CA ILE_7:N/1.5 
+SER_6:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.6100 C/2.0 
+SER_6:CB            C  c2      coh  0  0  -0.1700 0 0 8  1.0000  5.0500 OG CA HB1 HB2 
+SER_6:HB1           H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+SER_6:HB2           H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+SER_6:OG            O  oh      coh  0  0  -0.3800 1 0 8  1.0000  6.3900 CB HG 
+SER_6:HG            H  ho      coh  0  0   0.3500 0 0 8  1.0000  0.0000 OG 
+ILE_7:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.9400 CA SER_6:C/1.5 HN 
+ILE_7:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ILE_7:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.3300 C CB N HA 
+ILE_7:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ILE_7:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.3200 O/2.0 CA VAL_8:N/1.5 
+ILE_7:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.8500 C/2.0 
+ILE_7:CB            C  c1      meB  0  0  -0.1000 1 0 8  1.0000  8.4300 CG2 CG1 CA HB 
+ILE_7:HB            H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ILE_7:CG1           C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  9.7800 CD1 CB HG11 HG12 
+ILE_7:HG11          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_7:HG12          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_7:CG2           C  c3      meG2 0  0  -0.3000 1 0 8  1.0000 11.7000 CB HG21 HG22 HG23 
+ILE_7:HG21          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_7:HG22          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_7:HG23          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_7:CD1           C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  9.9200 CG1 HD11 HD12 HD13 
+ILE_7:HD11          H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_7:HD12          H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_7:HD13          H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+VAL_8:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.0200 CA ILE_7:C/1.5 HN 
+VAL_8:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+VAL_8:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.9300 C CB N HA 
+VAL_8:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+VAL_8:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.3900 O/2.0 CA ALA_9:N/1.5 
+VAL_8:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.3000 C/2.0 
+VAL_8:CB            C  c1      meB  0  0  -0.1000 1 0 8  1.0000  9.6400 CG1 CG2 CA HB 
+VAL_8:HB            H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+VAL_8:CG1           C  c3      meG1 0  0  -0.3000 1 0 8  1.0000 13.8500 CB HG11 HG12 HG13 
+VAL_8:HG11          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+VAL_8:HG12          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+VAL_8:HG13          H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+VAL_8:CG2           C  c3      meG2 0  0  -0.3000 1 0 8  1.0000 11.9700 CB HG21 HG22 HG23 
+VAL_8:HG21          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+VAL_8:HG22          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+VAL_8:HG23          H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ALA_9:N             N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7300 CA VAL_8:C/1.5 HN 
+ALA_9:HN            H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ALA_9:CA            C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.5600 C CB N HA 
+ALA_9:HA            H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ALA_9:C             C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1300 O/2.0 CA ARG_10:N/1.5 
+ALA_9:O             O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.3600 C/2.0 
+ALA_9:CB            C  c3      meB  0  0  -0.3000 1 0 8  1.0000  4.8000 CA HB1 HB2 HB3 
+ALA_9:HB1           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_9:HB2           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_9:HB3           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ARG_10:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7300 CA ALA_9:C/1.5 HN 
+ARG_10:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ARG_10:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.3800 C CB N HA 
+ARG_10:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ARG_10:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.4700 O/2.0 CA SER_11:N/1.5 
+ARG_10:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.6700 C/2.0 
+ARG_10:CB           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  3.9500 CG CA HB1 HB2 
+ARG_10:HB1          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
+ARG_10:HB2          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
+ARG_10:CG           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  4.5500 CD CB HG1 HG2 
+ARG_10:HG1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
+ARG_10:HG2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
+ARG_10:CD           C  c2      c3nc 0  0  -0.1600 1 0 8  1.0000  5.8900 NE CG HD1 HD2 
+ARG_10:HD1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
+ARG_10:HD2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
+ARG_10:NE           N  n       c3nc 0  0  -0.5600 0 0 8  1.0000  6.2000 CZ/2.0 CD 
+ARG_10:CZ           C  cr      c3nc 0  0   0.3800 0 1 8  1.0000  7.5200 NH1 NH2 NE/2.0 
+ARG_10:NH1          N  n2      am1  0  0  -0.5600 1 1 8  1.0000 10.6800 CZ HH11 HH12 
+ARG_10:HH11         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
+ARG_10:HH12         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
+ARG_10:NH2          N  n2      am2  0  0  -0.5600 1 1 8  1.0000  9.4800 CZ HH21 HH22 
+ARG_10:HH21         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
+ARG_10:HH22         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
+SER_11:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.1900 CA ARG_10:C/1.5 HN 
+SER_11:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+SER_11:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.6000 C CB N HA 
+SER_11:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+SER_11:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.8400 O/2.0 CA ASN_12:N/1.5 
+SER_11:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.8400 C/2.0 
+SER_11:CB           C  c2      coh  0  0  -0.1700 0 0 8  1.0000  5.9100 OG CA HB1 HB2 
+SER_11:HB1          H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+SER_11:HB2          H  h       coh  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+SER_11:OG           O  oh      coh  0  0  -0.3800 1 0 8  1.0000  8.3800 CB HG 
+SER_11:HG           H  ho      coh  0  0   0.3500 0 0 8  1.0000  0.0000 OG 
+ASN_12:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.5400 CA SER_11:C/1.5 HN 
+ASN_12:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ASN_12:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.5700 C CB N HA 
+ASN_12:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ASN_12:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1400 O/2.0 CA PHE_13:N/1.5 
+ASN_12:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.5200 C/2.0 
+ASN_12:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.4200 CG CA HB1 HB2 
+ASN_12:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASN_12:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASN_12:CG           C  c'      coG  0  0   0.3800 1 1 8  1.0000  8.2500 OD1/2.0 ND2/1.5 CB 
+ASN_12:OD1          O  o'      coG  0  0  -0.3800 0 0 8  1.0000 12.7200 CG/2.0 
+ASN_12:ND2          N  n2      amD  0  0  -0.5600 1 1 8  1.0000  9.9200 CG/1.5 HD21 HD22 
+ASN_12:HD21         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
+ASN_12:HD22         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
+PHE_13:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.4300 CA ASN_12:C/1.5 HN 
+PHE_13:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+PHE_13:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.4900 C CB N HA 
+PHE_13:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+PHE_13:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.4000 O/2.0 CA ASN_14:N/1.5 
+PHE_13:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.0700 C/2.0 
+PHE_13:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.4800 CG CA HB1 HB2 
+PHE_13:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PHE_13:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PHE_13:CG           C  cp      arG  0  0   0.0000 1 1 8  1.0000  5.5700 CD1/1.5 CD2/1.5 CB 
+PHE_13:CD1          C  cp      arD1 0  0  -0.1000 1 1 8  1.0000  6.9900 CE1/1.5 CG/1.5 HD1 
+PHE_13:HD1          H  h       arD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+PHE_13:CD2          C  cp      arD2 0  0  -0.1000 1 1 8  1.0000  6.5200 CG/1.5 CE2/1.5 HD2 
+PHE_13:HD2          H  h       arD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
+PHE_13:CE1          C  cp      arE1 0  0  -0.1000 1 1 8  1.0000  8.2000 CZ/1.5 CD1/1.5 HE1 
+PHE_13:HE1          H  h       arE1 0  0   0.1000 0 0 8  1.0000  0.0000 CE1 
+PHE_13:CE2          C  cp      arE2 0  0  -0.1000 1 1 8  1.0000  6.3400 CD2/1.5 CZ/1.5 HE2 
+PHE_13:HE2          H  h       arE2 0  0   0.1000 0 0 8  1.0000  0.0000 CE2 
+PHE_13:CZ           C  cp      arZ  0  0  -0.1000 1 1 8  1.0000  6.8400 CE2/1.5 CE1/1.5 HZ 
+PHE_13:HZ           H  h       arZ  0  0   0.1000 0 0 8  1.0000  0.0000 CZ 
+ASN_14:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.6400 CA PHE_13:C/1.5 HN 
+ASN_14:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ASN_14:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.3100 C CB N HA 
+ASN_14:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ASN_14:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.9800 O/2.0 CA VAL_15:N/1.5 
+ASN_14:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.2200 C/2.0 
+ASN_14:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.8100 CG CA HB1 HB2 
+ASN_14:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASN_14:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASN_14:CG           C  c'      coG  0  0   0.3800 1 1 8  1.0000  6.8200 OD1/2.0 ND2/1.5 CB 
+ASN_14:OD1          O  o'      coG  0  0  -0.3800 0 0 8  1.0000  9.4300 CG/2.0 
+ASN_14:ND2          N  n2      amD  0  0  -0.5600 1 1 8  1.0000  8.2100 CG/1.5 HD21 HD22 
+ASN_14:HD21         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
+ASN_14:HD22         H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
+VAL_15:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7600 CA ASN_14:C/1.5 HN 
+VAL_15:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+VAL_15:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.9800 C CB N HA 
+VAL_15:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+VAL_15:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.8000 O/2.0 CA CYS_16:N/1.5 
+VAL_15:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.8500 C/2.0 
+VAL_15:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  4.7100 CG1 CG2 CA HB 
+VAL_15:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+VAL_15:CG1          C  c3      meG1 0  0  -0.3000 1 0 8  1.0000  6.6700 CB HG11 HG12 HG13 
+VAL_15:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+VAL_15:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+VAL_15:HG13         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+VAL_15:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  6.2600 CB HG21 HG22 HG23 
+VAL_15:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+VAL_15:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+VAL_15:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+CYS_16:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.7900 CA VAL_15:C/1.5 HN 
+CYS_16:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+CYS_16:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.5400 C CB N HA 
+CYS_16:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+CYS_16:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.4800 O/2.0 CA ARG_17:N/1.5 
+CYS_16:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.6300 C/2.0 
+CYS_16:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.5800 SG CA HB1 HB2 
+CYS_16:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_16:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_16:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  5.6600 CB CYS_26:SG 
+ARG_17:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.9900 CA CYS_16:C/1.5 HN 
+ARG_17:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ARG_17:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.8300 C CB N HA 
+ARG_17:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ARG_17:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.7900 O/2.0 CA LEU_18:N/1.5 
+ARG_17:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.3900 C/2.0 
+ARG_17:CB           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  4.1100 CG CA HB1 HB2 
+ARG_17:HB1          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
+ARG_17:HB2          H  h       c3nc 0  0   0.1100 0 0 8  1.0000  0.0000 CB 
+ARG_17:CG           C  c2      c3nc 0  0  -0.2000 0 0 8  1.0000  4.6900 CD CB HG1 HG2 
+ARG_17:HG1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
+ARG_17:HG2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CG 
+ARG_17:CD           C  c2      c3nc 0  0  -0.1600 1 0 8  1.0000  5.1000 NE CG HD1 HD2 
+ARG_17:HD1          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
+ARG_17:HD2          H  h       c3nc 0  0   0.1300 0 0 8  1.0000  0.0000 CD 
+ARG_17:NE           N  n       c3nc 0  0  -0.5600 0 0 8  1.0000  4.7100 CZ/2.0 CD 
+ARG_17:CZ           C  cr      c3nc 0  0   0.3800 0 1 8  1.0000  5.2800 NH1 NH2 NE/2.0 
+ARG_17:NH1          N  n2      am1  0  0  -0.5600 1 1 8  1.0000  6.6700 CZ HH11 HH12 
+ARG_17:HH11         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
+ARG_17:HH12         H  hn      am1  0  0   0.2800 0 0 8  1.0000  0.0000 NH1 
+ARG_17:NH2          N  n2      am2  0  0  -0.5600 1 1 8  1.0000  6.4100 CZ HH21 HH22 
+ARG_17:HH21         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
+ARG_17:HH22         H  hn      am2  0  0   0.2800 0 0 8  1.0000  0.0000 NH2 
+LEU_18:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.7000 CA ARG_17:C/1.5 HN 
+LEU_18:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+LEU_18:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.4600 C CB N HA 
+LEU_18:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+LEU_18:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.1300 O/2.0 CA PRO_19:N/1.5 
+LEU_18:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.5500 C/2.0 
+LEU_18:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.4700 CG CA HB1 HB2 
+LEU_18:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+LEU_18:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+LEU_18:CG           C  c1      meG  0  0  -0.1000 1 0 8  1.0000  7.4300 CD1 CD2 CB HG 
+LEU_18:HG           H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+LEU_18:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  8.7000 CG HD11 HD12 HD13 
+LEU_18:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+LEU_18:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+LEU_18:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+LEU_18:CD2          C  c3      meD2 0  0  -0.3000 1 0 8  1.0000  9.3900 CG HD21 HD22 HD23 
+LEU_18:HD21         H  h       meD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
+LEU_18:HD22         H  h       meD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
+LEU_18:HD23         H  h       meD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
+PRO_19:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  4.2800 CA CD LEU_18:C/1.5 
+PRO_19:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  5.3800 C CB N HA 
+PRO_19:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+PRO_19:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000  6.4500 N CG HD1 HD2 
+PRO_19:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_19:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_19:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.3000 O/2.0 CA GLY_20:N/1.5 
+PRO_19:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.6200 C/2.0 
+PRO_19:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.8700 CG CA HB1 HB2 
+PRO_19:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_19:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_19:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000  6.4700 CD CB HG1 HG2 
+PRO_19:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+PRO_19:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+GLY_20:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.9400 CA PRO_19:C/1.5 HN 
+GLY_20:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+GLY_20:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  5.3900 C N HA1 HA2 
+GLY_20:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_20:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_20:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.0300 O/2.0 CA THR_21:N/1.5 
+GLY_20:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.3400 C/2.0 
+THR_21:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.1000 CA GLY_20:C/1.5 HN 
+THR_21:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+THR_21:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  3.9400 C CB N HA 
+THR_21:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+THR_21:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.9600 O/2.0 CA PRO_22:N/1.5 
+THR_21:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.8200 C/2.0 
+THR_21:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000  4.1300 CG2 OG1 CA HB 
+THR_21:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THR_21:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000  5.4500 CB HG1 
+THR_21:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
+THR_21:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000  5.4100 CB HG21 HG22 HG23 
+THR_21:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_21:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_21:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+PRO_22:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  5.0400 CA CD THR_21:C/1.5 
+PRO_22:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  4.6900 C CB N HA 
+PRO_22:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+PRO_22:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000  4.9000 N CG HD1 HD2 
+PRO_22:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_22:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_22:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1900 O/2.0 CA GLU_23:N/1.5 
+PRO_22:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.4700 C/2.0 
+PRO_22:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  7.1200 CG CA HB1 HB2 
+PRO_22:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_22:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_22:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000  7.0300 CD CB HG1 HG2 
+PRO_22:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+PRO_22:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+GLU_23:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.1600 CA PRO_22:C/1.5 HN 
+GLU_23:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+GLU_23:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.3100 C CB N HA 
+GLU_23:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLU_23:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1100 O/2.0 CA ALA_24:N/1.5 
+GLU_23:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.1100 C/2.0 
+GLU_23:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.1600 CG CA HB1 HB2 
+GLU_23:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+GLU_23:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+GLU_23:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000  7.4800 CD CB HG1 HG2 
+GLU_23:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+GLU_23:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+GLU_23:CD           C  c'      cooh 0  0   0.3800 1 1 8  1.0000  9.4000 OE1/2.0 OE2 CG 
+GLU_23:OE1          O  o'      cooh 0  0  -0.3500 0 0 8  1.0000 10.4000 CD/2.0 
+GLU_23:OE2          O  oh      cooh 0  0  -0.3800 0 0 8  1.0000 13.3200 CD HE2 
+GLU_23:HE2          H  ho      cooh 0  0   0.3500 0 0 8  1.0000  0.0000 OE2 
+ALA_24:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.5600 CA GLU_23:C/1.5 HN 
+ALA_24:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ALA_24:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.4900 C CB N HA 
+ALA_24:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ALA_24:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1000 O/2.0 CA ILE_25:N/1.5 
+ALA_24:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.6400 C/2.0 
+ALA_24:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000  5.8000 CA HB1 HB2 HB3 
+ALA_24:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_24:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_24:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ILE_25:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.3700 CA ALA_24:C/1.5 HN 
+ILE_25:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ILE_25:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.4400 C CB N HA 
+ILE_25:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ILE_25:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.3200 O/2.0 CA CYS_26:N/1.5 
+ILE_25:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.7200 C/2.0 
+ILE_25:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  6.4200 CG2 CG1 CA HB 
+ILE_25:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ILE_25:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  7.5000 CD1 CB HG11 HG12 
+ILE_25:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_25:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_25:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  7.6500 CB HG21 HG22 HG23 
+ILE_25:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_25:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_25:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_25:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  7.8000 CG1 HD11 HD12 HD13 
+ILE_25:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_25:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_25:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+CYS_26:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.9200 CA ILE_25:C/1.5 HN 
+CYS_26:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+CYS_26:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.3700 C CB N HA 
+CYS_26:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+CYS_26:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  3.9500 O/2.0 CA ALA_27:N/1.5 
+CYS_26:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  4.7400 C/2.0 
+CYS_26:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.6300 SG CA HB1 HB2 
+CYS_26:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_26:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_26:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  5.6100 CB CYS_16:SG 
+ALA_27:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  3.8900 CA CYS_26:C/1.5 HN 
+ALA_27:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ALA_27:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.4300 C CB N HA 
+ALA_27:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ALA_27:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.2600 O/2.0 CA THR_28:N/1.5 
+ALA_27:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.4400 C/2.0 
+ALA_27:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000  5.3600 CA HB1 HB2 HB3 
+ALA_27:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_27:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_27:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THR_28:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.5300 CA ALA_27:C/1.5 HN 
+THR_28:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+THR_28:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.0800 C CB N HA 
+THR_28:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+THR_28:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.6200 O/2.0 CA TYR_29:N/1.5 
+THR_28:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.8000 C/2.0 
+THR_28:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000  6.0300 CG2 OG1 CA HB 
+THR_28:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THR_28:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000  7.1900 CB HG1 
+THR_28:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
+THR_28:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000  7.3400 CB HG21 HG22 HG23 
+THR_28:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_28:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_28:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+TYR_29:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.0100 CA THR_28:C/1.5 HN 
+TYR_29:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+TYR_29:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.6000 C CB N HA 
+TYR_29:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+TYR_29:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.9200 O/2.0 CA THR_30:N/1.5 
+TYR_29:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.1300 C/2.0 
+TYR_29:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  9.6600 CG CA HB1 HB2 
+TYR_29:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+TYR_29:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+TYR_29:CG           C  cp      arG  0  0   0.0000 1 1 8  1.0000 11.5600 CD1/1.5 CD2/1.5 CB 
+TYR_29:CD1          C  cp      arD1 0  0  -0.1000 1 1 8  1.0000 12.8500 CE1/1.5 CG/1.5 HD1 
+TYR_29:HD1          H  h       arD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+TYR_29:CD2          C  cp      arD2 0  0  -0.1000 1 1 8  1.0000 14.4400 CG/1.5 CE2/1.5 HD2 
+TYR_29:HD2          H  h       arD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
+TYR_29:CE1          C  cp      arE1 0  0  -0.1000 1 1 8  1.0000 16.6100 CZ/1.5 CD1/1.5 HE1 
+TYR_29:HE1          H  h       arE1 0  0   0.1000 0 0 8  1.0000  0.0000 CE1 
+TYR_29:CE2          C  cp      arE2 0  0  -0.1000 1 1 8  1.0000 17.1100 CD2/1.5 CZ/1.5 HE2 
+TYR_29:HE2          H  h       arE2 0  0   0.1000 0 0 8  1.0000  0.0000 CE2 
+TYR_29:CZ           C  cp      phol 0  0   0.0300 0 1 8  1.0000 19.9900 OH CE2/1.5 CE1/1.5 
+TYR_29:OH           O  oh      phol 0  0  -0.3800 1 0 8  1.0000 28.9800 CZ HH 
+TYR_29:HH           H  ho      phol 0  0   0.3500 0 0 8  1.0000  0.0000 OH 
+THR_30:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.3100 CA TYR_29:C/1.5 HN 
+THR_30:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+THR_30:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.7000 C CB N HA 
+THR_30:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+THR_30:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.2800 O/2.0 CA GLY_31:N/1.5 
+THR_30:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  8.7700 C/2.0 
+THR_30:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000  6.5500 CG2 OG1 CA HB 
+THR_30:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THR_30:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000  6.5700 CB HG1 
+THR_30:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
+THR_30:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000  7.2900 CB HG21 HG22 HG23 
+THR_30:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_30:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_30:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+GLY_31:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.9900 CA THR_30:C/1.5 HN 
+GLY_31:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+GLY_31:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  5.5000 C N HA1 HA2 
+GLY_31:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_31:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_31:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.1900 O/2.0 CA CYS_32:N/1.5 
+GLY_31:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.1200 C/2.0 
+CYS_32:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.3000 CA GLY_31:C/1.5 HN 
+CYS_32:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+CYS_32:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  4.8900 C CB N HA 
+CYS_32:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+CYS_32:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.5000 O/2.0 CA ILE_33:N/1.5 
+CYS_32:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  5.8200 C/2.0 
+CYS_32:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  4.6600 SG CA HB1 HB2 
+CYS_32:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_32:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_32:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  5.3300 CB CYS_4:SG 
+ILE_33:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  6.0200 CA CYS_32:C/1.5 HN 
+ILE_33:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ILE_33:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.2400 C CB N HA 
+ILE_33:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ILE_33:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.1600 O/2.0 CA ILE_34:N/1.5 
+ILE_33:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.1900 C/2.0 
+ILE_33:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  5.4900 CG2 CG1 CA HB 
+ILE_33:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ILE_33:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  6.8500 CD1 CB HG11 HG12 
+ILE_33:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_33:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_33:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  6.4500 CB HG21 HG22 HG23 
+ILE_33:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_33:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_33:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_33:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  8.9400 CG1 HD11 HD12 HD13 
+ILE_33:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_33:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_33:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_34:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.5200 CA ILE_33:C/1.5 HN 
+ILE_34:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ILE_34:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.8200 C CB N HA 
+ILE_34:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ILE_34:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.9200 O/2.0 CA ILE_35:N/1.5 
+ILE_34:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.2200 C/2.0 
+ILE_34:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  8.1100 CG2 CG1 CA HB 
+ILE_34:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ILE_34:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  9.5900 CD1 CB HG11 HG12 
+ILE_34:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_34:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_34:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  9.7300 CB HG21 HG22 HG23 
+ILE_34:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_34:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_34:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_34:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000 13.4100 CG1 HD11 HD12 HD13 
+ILE_34:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_34:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_34:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_35:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.0600 CA ILE_34:C/1.5 HN 
+ILE_35:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ILE_35:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  7.5200 C CB N HA 
+ILE_35:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ILE_35:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.6300 O/2.0 CA PRO_36:N/1.5 
+ILE_35:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.9000 C/2.0 
+ILE_35:CB           C  c1      meB  0  0  -0.1000 1 0 8  1.0000  8.0700 CG2 CG1 CA HB 
+ILE_35:HB           H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ILE_35:CG1          C  c2      meG1 0  0  -0.2000 1 0 8  1.0000  9.4100 CD1 CB HG11 HG12 
+ILE_35:HG11         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_35:HG12         H  h       meG1 0  0   0.1000 0 0 8  1.0000  0.0000 CG1 
+ILE_35:CG2          C  c3      meG2 0  0  -0.3000 1 0 8  1.0000  9.4600 CB HG21 HG22 HG23 
+ILE_35:HG21         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_35:HG22         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_35:HG23         H  h       meG2 0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+ILE_35:CD1          C  c3      meD1 0  0  -0.3000 1 0 8  1.0000  9.8500 CG1 HD11 HD12 HD13 
+ILE_35:HD11         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_35:HD12         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+ILE_35:HD13         H  h       meD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+PRO_36:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  8.0700 CA CD ILE_35:C/1.5 
+PRO_36:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  8.7800 C CB N HA 
+PRO_36:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+PRO_36:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000  9.5300 N CG HD1 HD2 
+PRO_36:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_36:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_36:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  8.3100 O/2.0 CA GLY_37:N/1.5 
+PRO_36:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.0900 C/2.0 
+PRO_36:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  9.6700 CG CA HB1 HB2 
+PRO_36:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_36:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_36:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000 10.1500 CD CB HG1 HG2 
+PRO_36:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+PRO_36:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+GLY_37:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  8.4800 CA PRO_36:C/1.5 HN 
+GLY_37:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+GLY_37:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  9.2000 C N HA1 HA2 
+GLY_37:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_37:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_37:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000 10.4100 O/2.0 CA ALA_38:N/1.5 
+GLY_37:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000 12.0600 C/2.0 
+ALA_38:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  9.2400 CA GLY_37:C/1.5 HN 
+ALA_38:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ALA_38:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  9.2400 C CB N HA 
+ALA_38:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ALA_38:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  9.6000 O/2.0 CA THR_39:N/1.5 
+ALA_38:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000 13.6500 C/2.0 
+ALA_38:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000 10.4300 CA HB1 HB2 HB3 
+ALA_38:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_38:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_38:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THR_39:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  8.7000 CA ALA_38:C/1.5 HN 
+THR_39:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+THR_39:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  9.4600 C CB N HA 
+THR_39:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+THR_39:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  8.3200 O/2.0 CA CYS_40:N/1.5 
+THR_39:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.8900 C/2.0 
+THR_39:CB           C  c1      cBoh 0  0  -0.0700 0 0 8  1.0000 10.7200 CG2 OG1 CA HB 
+THR_39:HB           H  h       cBoh 0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+THR_39:OG1          O  oh      cBoh 0  0  -0.3800 1 0 8  1.0000 11.6600 CB HG1 
+THR_39:HG1          H  ho      cBoh 0  0   0.3500 0 0 8  1.0000  0.0000 OG1 
+THR_39:CG2          C  c3      meG  0  0  -0.3000 1 0 8  1.0000 11.8100 CB HG21 HG22 HG23 
+THR_39:HG21         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_39:HG22         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+THR_39:HG23         H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG2 
+CYS_40:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.6400 CA THR_39:C/1.5 HN 
+CYS_40:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+CYS_40:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  8.0500 C CB N HA 
+CYS_40:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+CYS_40:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  7.6300 O/2.0 CA PRO_41:N/1.5 
+CYS_40:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  9.6400 C/2.0 
+CYS_40:CB           C  c2      cs   0  0  -0.3000 1 0 8  1.0000  7.8000 SG CA HB1 HB2 
+CYS_40:HB1          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_40:HB2          H  h       cs   0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+CYS_40:SG           S  s1      cs   0  0   0.1000 0 0 8  1.0000  7.3000 CB CYS_3:SG 
+PRO_41:N            N  n       pepN 0  0  -0.4200 1 1 8  1.0000  8.0000 CA CD CYS_40:C/1.5 
+PRO_41:CA           C  ca      pepN 0  0   0.0600 0 0 8  1.0000  8.9600 C CB N HA 
+PRO_41:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+PRO_41:CD           C  c2      pepN 0  0   0.0600 0 0 8  1.0000 10.4900 N CG HD1 HD2 
+PRO_41:HD1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_41:HD2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CD 
+PRO_41:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  9.0600 O/2.0 CA GLY_42:N/1.5 
+PRO_41:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  8.8200 C/2.0 
+PRO_41:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000 10.3900 CG CA HB1 HB2 
+PRO_41:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_41:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+PRO_41:CG           C  c2      meG  0  0  -0.2000 1 0 8  1.0000 10.9900 CD CB HG1 HG2 
+PRO_41:HG1          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+PRO_41:HG2          H  h       meG  0  0   0.1000 0 0 8  1.0000  0.0000 CG 
+GLY_42:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  7.5500 CA PRO_41:C/1.5 HN 
+GLY_42:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+GLY_42:CA           C  cg      pepN 0  0   0.0200 0 0 8  1.0000  8.0000 C N HA1 HA2 
+GLY_42:HA1          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_42:HA2          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+GLY_42:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  7.2200 O/2.0 CA ASP_43:N/1.5 
+GLY_42:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  8.4100 C/2.0 
+ASP_43:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.5400 CA GLY_42:C/1.5 HN 
+ASP_43:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ASP_43:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.8500 C CB N HA 
+ASP_43:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ASP_43:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  5.8700 O/2.0 CA TYR_44:N/1.5 
+ASP_43:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.2900 C/2.0 
+ASP_43:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  6.7200 CG CA HB1 HB2 
+ASP_43:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASP_43:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASP_43:CG           C  c'      cooh 0  0   0.3800 1 1 8  1.0000  8.5900 OD1/2.0 OD2 CB 
+ASP_43:OD1          O  o'      cooh 0  0  -0.3500 0 0 8  1.0000  9.5900 CG/2.0 
+ASP_43:OD2          O  oh      cooh 0  0  -0.3800 0 0 8  1.0000 11.4500 CG HD2 
+ASP_43:HD2          H  ho      cooh 0  0   0.3500 0 0 8  1.0000  0.0000 OD2 
+TYR_44:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.2200 CA ASP_43:C/1.5 HN 
+TYR_44:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+TYR_44:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.5600 C CB N HA 
+TYR_44:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+TYR_44:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  4.6100 O/2.0 CA ALA_45:N/1.5 
+TYR_44:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  6.0400 C/2.0 
+TYR_44:CB           C  c2      meB  0  0  -0.2000 1 0 8  1.0000  5.4100 CG CA HB1 HB2 
+TYR_44:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+TYR_44:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+TYR_44:CG           C  cp      arG  0  0   0.0000 1 1 8  1.0000  5.3400 CD1/1.5 CD2/1.5 CB 
+TYR_44:CD1          C  cp      arD1 0  0  -0.1000 1 1 8  1.0000  6.5900 CE1/1.5 CG/1.5 HD1 
+TYR_44:HD1          H  h       arD1 0  0   0.1000 0 0 8  1.0000  0.0000 CD1 
+TYR_44:CD2          C  cp      arD2 0  0  -0.1000 1 1 8  1.0000  5.9400 CG/1.5 CE2/1.5 HD2 
+TYR_44:HD2          H  h       arD2 0  0   0.1000 0 0 8  1.0000  0.0000 CD2 
+TYR_44:CE1          C  cp      arE1 0  0  -0.1000 1 1 8  1.0000  5.9700 CZ/1.5 CD1/1.5 HE1 
+TYR_44:HE1          H  h       arE1 0  0   0.1000 0 0 8  1.0000  0.0000 CE1 
+TYR_44:CE2          C  cp      arE2 0  0  -0.1000 1 1 8  1.0000  5.1700 CD2/1.5 CZ/1.5 HE2 
+TYR_44:HE2          H  h       arE2 0  0   0.1000 0 0 8  1.0000  0.0000 CE2 
+TYR_44:CZ           C  cp      phol 0  0   0.0300 0 1 8  1.0000  5.9600 OH CE2/1.5 CE1/1.5 
+TYR_44:OH           O  oh      phol 0  0  -0.3800 1 0 8  1.0000  8.6000 CZ HH 
+TYR_44:HH           H  ho      phol 0  0   0.3500 0 0 8  1.0000  0.0000 OH 
+ALA_45:N            N  n       pepN 0  0  -0.5000 1 1 8  1.0000  4.7600 CA TYR_44:C/1.5 HN 
+ALA_45:HN           H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ALA_45:CA           C  ca      pepN 0  0   0.1200 0 0 8  1.0000  5.8900 C CB N HA 
+ALA_45:HA           H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ALA_45:C            C  c'      pepC 0  0   0.3800 1 1 8  1.0000  6.6700 O/2.0 CA ASNC_46:N/1.5 
+ALA_45:O            O  o'      pepC 0  0  -0.3800 0 0 8  1.0000  7.5600 C/2.0 
+ALA_45:CB           C  c3      meB  0  0  -0.3000 1 0 8  1.0000  6.8200 CA HB1 HB2 HB3 
+ALA_45:HB1          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_45:HB2          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ALA_45:HB3          H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASNC_46:N           N  n       pepN 0  0  -0.5000 1 1 8  1.0000  5.8000 CA ALA_45:C/1.5 HN 
+ASNC_46:HN          H  hn      pepN 0  0   0.2800 0 0 8  1.0000  0.0000 N 
+ASNC_46:CA          C  ca      pepN 0  0   0.1200 0 0 8  1.0000  6.1500 C CB N HA 
+ASNC_46:HA          H  h       pepN 0  0   0.1000 0 0 8  1.0000  0.0000 CA 
+ASNC_46:C           C  c-      pep- 0  0   0.1400 1 1 8  1.0000  6.6100 O/1.5 OXT/1.5 CA 
+ASNC_46:O           O  o-      pep- 0  0  -0.5700 0 0 8  1.0000  7.1800 C/1.5 
+ASNC_46:OXT         O  o-      pep- 0  0  -0.5700 0 0 8  1.0000  7.8600 C/1.5 
+ASNC_46:CB          C  c2      meB  0  0  -0.2000 1 0 8  1.0000  7.2700 CG CA HB1 HB2 
+ASNC_46:HB1         H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASNC_46:HB2         H  h       meB  0  0   0.1000 0 0 8  1.0000  0.0000 CB 
+ASNC_46:CG          C  c'      coG  0  0   0.3800 1 1 8  1.0000  7.9800 OD1/2.0 ND2/1.5 CB 
+ASNC_46:OD1         O  o'      coG  0  0  -0.3800 0 0 8  1.0000 11.0000 CG/2.0 
+ASNC_46:ND2         N  n2      amD  0  0  -0.5600 1 1 8  1.0000 10.3200 CG/1.5 HD21 HD22 
+ASNC_46:HD21        H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
+ASNC_46:HD22        H  hn      amD  0  0   0.2800 0 0 8  1.0000  0.0000 ND2 
+
+
+#atomset                                                                      
+
+
+@quartet torsion *:*_*:chi1
+N      CA     CB     OG1   
+
+@quartet torsion *:*_*:chi2
+CA     CB     OG1    HG1   
+
+@quartet torsion *:*_*:ch2'
+CA     CB     CG2    HG21  
+
+@quartet torsion *:*_*:psi 
+N      CA     C      *:N   
+
+@quartet torsion *:*_*:omeg
+CA     C      *:N    *:CA  
+
+@quartet torsion *:*_*:phi 
+*:C    N      CA     C     
+
+@quartet torsion *:CYS_*:chi1
+N      CA     CB     SG    
+
+@quartet torsion *:*_*:chi1
+N      CA     CB     CG    
+
+@quartet torsion *:SER_*:chi1
+N      CA     CB     OG    
+
+@quartet torsion *:SER_*:chi2
+CA     CB     OG     HG    
+
+@quartet torsion *:*_*:chi1
+N      CA     CB     CG1   
+
+@quartet torsion *:ILE_*:chi2
+CA     CB     CG1    CD1   
+
+@quartet torsion *:ILE_*:chi3
+CB     CG1    CD1    HD11  
+
+@quartet torsion *:VAL_*:chi2
+CA     CB     CG1    HG11  
+
+@quartet torsion *:ALA_*:chi1
+N      CA     CB     HB1   
+
+@quartet torsion *:*_*:chi2
+CA     CB     CG     CD    
+
+@quartet torsion *:ARG_*:chi3
+CB     CG     CD     NE    
+
+@quartet torsion *:ARG_*:chi4
+CG     CD     NE     CZ    
+
+@quartet torsion *:ARG_*:chi5
+CD     NE     CZ     NH1   
+
+@quartet torsion *:*_*:chi2
+CA     CB     CG     ND2   
+
+@quartet torsion *:*_*:chi3
+CB     CG     ND2    HD21  
+
+@quartet torsion *:*_*:chi2
+CA     CB     CG     CD1   
+
+@quartet torsion *:LEU_18:chi3
+CB     CG     CD1    HD11  
+
+@quartet torsion *:LEU_18:ch2'
+CA     CB     CG     CD2   
+
+@quartet torsion *:LEU_18:ch3'
+CB     CG     CD2    HD21  
+
+@quartet torsion *:GLU_23:chi3
+CB     CG     CD     OE2   
+
+@quartet torsion *:GLU_23:chi4
+CG     CD     OE2    HE2   
+
+@quartet torsion *:TYR_*:chi3
+CE1    CZ     OH     HH    
+
+@quartet torsion *:ASP_43:chi2
+CA     CB     CG     OD2   
+
+@quartet torsion *:ASP_43:chi3
+CB     CG     OD2    HD2   
+
+
+@list subset  CRN$TURNT1
+CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
+GLY_42:N HN CA HA1 HA2 C O 
+ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 
+TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
+
+@list subset  CRN$TURN
+CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
+GLY_42:N HN CA HA1 HA2 C O 
+ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2 
+TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
+
+@list subset  CRN$SHEETS1
+CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+CYS_3:N HN CA HA C O CB HB1 HB2 SG 
+CYS_4:N HN CA HA C O CB HB1 HB2 SG 
+CYS_32:N HN CA HA C O CB HB1 HB2 SG 
+ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+
+@list subset  CRN$SHEET
+CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+CYS_3:N HN CA HA C O CB HB1 HB2 SG 
+CYS_4:N HN CA HA C O CB HB1 HB2 SG 
+CYS_32:N HN CA HA C O CB HB1 HB2 SG 
+ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+
+@list subset  CRN$HELIXH2
+CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 
+ALA_24:N HN CA HA C O CB HB1 HB2 HB3 
+ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+CYS_26:N HN CA HA C O CB HB1 HB2 SG 
+ALA_27:N HN CA HA C O CB HB1 HB2 HB3 
+THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
+THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+
+@list subset  CRN$HELIXH1
+CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
+ALA_9:N HN CA HA C O CB HB1 HB2 HB3 
+ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
+SER_11:N HN CA HA C O CB HB1 HB2 OG HG 
+ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
+PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ 
+ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
+VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
+CYS_16:N HN CA HA C O CB HB1 HB2 SG 
+ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
+LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 
+PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
+
+@list subset  CRN$HELIX
+CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
+ALA_9:N HN CA HA C O CB HB1 HB2 HB3 
+ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
+SER_11:N HN CA HA C O CB HB1 HB2 OG HG 
+ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
+PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ 
+ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22 
+VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23 
+CYS_16:N HN CA HA C O CB HB1 HB2 SG 
+ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22 
+LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 
+PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2 
+GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2 
+ALA_24:N HN CA HA C O CB HB1 HB2 HB3 
+ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13 
+CYS_26:N HN CA HA C O CB HB1 HB2 SG 
+ALA_27:N HN CA HA C O CB HB1 HB2 HB3 
+THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH 
+THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23 
+#end
+
diff --git a/tools/msi2lmp/test/nylon.car b/tools/msi2lmp/test/nylon.car
new file mode 100644
index 0000000000..824666b24f
--- /dev/null
+++ b/tools/msi2lmp/test/nylon.car
@@ -0,0 +1,124 @@
+!BIOSYM archive 3                                                               
+PBC=OFF                                                                         
+input file for discover                                                         
+!DATE Mon Jul 14 17:01:24 1997                                                  
+C        1.493000031   20.593999863   -0.449999988 MOL  1      c2      C   0.220
+C1       2.328000069   19.871000290    0.623000026 MOL  1      c2      C  -0.200
+C2       2.887000084   20.902999878    1.621000051 MOL  1      c2      C  -0.200
+C3       3.533999920   20.169000626    2.809999943 MOL  1      c2      C  -0.200
+C4       4.085000038   21.201000214    3.812999964 MOL  1      c2      C  -0.200
+C5       4.731999874   20.466999054    5.001999855 MOL  1      c2      C   0.020
+N        5.270999908   21.479000092    5.985000134 MOL  1      n       N  -0.500
+C6       6.477000237   21.142000198    6.829999924 MOL  1      c'      C   0.380
+O        7.435999870   22.232000351    7.244999886 MOL  1      o'      O  -0.380
+C7       6.728000164   19.687000275    7.267000198 MOL  1      c2      C  -0.200
+C8       7.763999939   19.665000916    8.406999588 MOL  1      c2      C  -0.200
+C9       7.464000225   18.486000061    9.350999832 MOL  1      c2      C  -0.200
+C10      8.416000366   18.541000366   10.560999870 MOL  1      c2      C  -0.200
+C11      8.112999916   17.364999771   11.506999969 MOL  1      c'      C   0.380
+O1       6.711999893   16.809000015   11.597000122 MOL  1      o'      O  -0.380
+HC1      2.111000061   20.704999924   -1.401000023 MOL  1      h       H   0.100
+HC2      1.195999980   21.625999451   -0.067000002 MOL  1      h       H   0.100
+H11      3.191999912   19.319000244    0.125000000 MOL  1      h       H   0.100
+H12      1.669999957   19.124000549    1.179000020 MOL  1      h       H   0.100
+H21      3.670000076   21.548999786    1.101999998 MOL  1      h       H   0.100
+H22      2.039000034   21.563999176    1.998999953 MOL  1      h       H   0.100
+H31      4.388000011   19.513999939    2.434000015 MOL  1      h       H   0.100
+H32      2.753999949   19.517999649    3.325999975 MOL  1      h       H   0.100
+H41      4.866000175   21.853000641    3.298000097 MOL  1      h       H   0.100
+H42      3.232000113   21.857000351    4.190000057 MOL  1      h       H   0.100
+H51      5.585000038   19.811000824    4.625999928 MOL  1      h       H   0.100
+H52      3.951999903   19.815999985    5.518000126 MOL  1      h       H   0.100
+HN       4.782000065   22.469999313    6.085999966 MOL  1      hn      H   0.280
+H71      7.124000072   19.086999893    6.382999897 MOL  1      h       H   0.100
+H72      5.751999855   19.225000381    7.632999897 MOL  1      h       H   0.100
+H81      8.809000015   19.542999268    7.967999935 MOL  1      h       H   0.100
+H82      7.709000111   20.642000198    8.989999771 MOL  1      h       H   0.100
+H91      7.614999771   17.503000259    8.793999672 MOL  1      h       H   0.100
+H92      6.385000229   18.555000305    9.713999748 MOL  1      h       H   0.100
+H101     9.494999886   18.468999863   10.199000359 MOL  1      h       H   0.100
+H102     8.267000198   19.524000168   11.118000031 MOL  1      h       H   0.100
+N1       9.217000008   16.766000748   12.345000267 MOL  1      n       N  -0.500
+C12      8.902999878   16.179000854   13.701000214 MOL  1      c2      C   0.020
+C13      9.892000198   15.039999962   14.008999825 MOL  1      c2      C  -0.200
+C14      9.138999939   13.871000290   14.671999931 MOL  1      c2      C  -0.200
+C15     10.074000359   12.652999878   14.779999733 MOL  1      c2      C  -0.200
+C16      9.317999840   11.480999947   15.434000015 MOL  1      c2      C  -0.200
+C17     10.253000259   10.262000084   15.543000221 MOL  1      c2      C   0.020
+N2       9.512000084    9.114000320   16.184000015 MOL  1      n       N  -0.500
+C18     10.263999939    8.095999718   17.007999420 MOL  1      c'      C   0.380
+O2      11.720000267    8.319999695   17.337999344 MOL  1      o'      O  -0.380
+C19      9.545000076    6.831999779   17.513000488 MOL  1      c2      C  -0.200
+C20     10.385999680    6.170000076   18.621000290 MOL  1      c2      C  -0.200
+C21      9.451999664    5.482999802   19.634000778 MOL  1      c2      C  -0.200
+C22     10.281999588    4.934999943   20.809999466 MOL  1      c2      C  -0.200
+H221    10.808575630    5.755126953   21.298067093 MOL  1      h       H   0.100
+H222    11.006152153    4.209916592   20.438573837 MOL  1      h       H   0.100
+C23      9.347999573    4.250999928   21.825000763 MOL  1      c'      C   0.380
+O3       9.854000092    3.098999977   22.659999847 MOL  1      o'      O  -0.380
+H1      10.260000229   16.757999420   11.965000153 MOL  1      hn      H   0.280
+H121     8.998000145   16.989000320   14.496999741 MOL  1      h       H   0.100
+H122     7.839000225   15.769000053   13.699999809 MOL  1      h       H   0.100
+H131    10.701999664   15.418999672   14.715999603 MOL  1      h       H   0.100
+H132    10.373000145   14.680000305   13.039999962 MOL  1      h       H   0.100
+H141     8.796999931   14.180999756   15.713999748 MOL  1      h       H   0.100
+H142     8.229999542   13.597000122   14.039999962 MOL  1      h       H   0.100
+H151    10.979000092   12.923000336   15.418000221 MOL  1      h       H   0.100
+H152    10.421999931   12.345999718   13.739000320 MOL  1      h       H   0.100
+H161     8.970999718   11.786999702   16.475999832 MOL  1      h       H   0.100
+H162     8.413000107   11.208999634   14.796999931 MOL  1      h       H   0.100
+H171    11.159000397   10.532999992   16.180000305 MOL  1      h       H   0.100
+H172    10.600999832    9.956000328   14.501000404 MOL  1      h       H   0.100
+H2       8.413999557    9.017000198   16.048999786 MOL  1      hn      H   0.280
+H191     9.411000252    6.098999977   16.649999619 MOL  1      h       H   0.100
+H192     8.522999763    7.116000175   17.930999756 MOL  1      h       H   0.100
+H201    11.081000328    5.394000053   18.159000397 MOL  1      h       H   0.100
+H202    11.005000114    6.965000153   19.155000687 MOL  1      h       H   0.100
+H211     8.904000282    4.623000145   19.124000549 MOL  1      h       H   0.100
+H212     8.692000389    6.237999916   20.024999619 MOL  1      h       H   0.100
+N3       7.925000191    4.731999874   21.985000610 MOL  1      n       N  -0.500
+C24      7.053999901    4.160999775   23.077999115 MOL  1      c2      C   0.020
+C25      6.034999847    5.223000050   23.531999588 MOL  1      c2      C  -0.200
+C26      5.895999908    5.179999828   25.065000534 MOL  1      c2      C  -0.200
+C27      5.052000046    6.377999783   25.538000107 MOL  1      c2      C  -0.200
+C28      4.921000004    6.340000153   27.072000504 MOL  1      c2      C  -0.200
+C29      4.077000141    7.538000107   27.545999527 MOL  1      c2      C   0.020
+N4       3.948999882    7.500999928   29.049999237 MOL  1      n       N  -0.500
+C30      2.717999935    8.065999985   29.716999054 MOL  1      c'      C   0.380
+O4       1.600000024    8.638999939   28.878000259 MOL  1      o'      O  -0.380
+C31      2.601000071    8.059000015   31.252000809 MOL  1      c2      C  -0.200
+C32      1.139000058    8.319000244   31.658000946 MOL  1      c2      C  -0.200
+C33      0.828000009    7.570000172   32.967998505 MOL  1      c2      C  -0.200
+C34     -0.667999983    7.721000195   33.304000854 MOL  1      c2      C  -0.200
+C35     -0.978999972    6.969999790   34.611000061 MOL  1      c'      C   0.450
+O5      -2.085999966    7.455999851   35.515998840 MOL  1      o-      O  -0.500
+H3       7.519999981    5.506000042   21.299999237 MOL  1      hn      H   0.280
+H241     6.498000145    3.246999979   22.683000565 MOL  1      h       H   0.100
+H242     7.703999996    3.855999947   23.962999344 MOL  1      h       H   0.100
+H251     5.022999763    5.008999825   23.052999496 MOL  1      h       H   0.100
+H252     6.395999908    6.256000042   23.211999893 MOL  1      h       H   0.100
+H261     5.383999825    4.209000111   25.372999191 MOL  1      h       H   0.100
+H262     6.929999828    5.231999874   25.541999817 MOL  1      h       H   0.100
+H271     4.014999866    6.322000027   25.068000793 MOL  1      h       H   0.100
+H272     5.559999943    7.348999977   25.224000931 MOL  1      h       H   0.100
+H281     4.413000107    5.369999886   27.386999130 MOL  1      h       H   0.100
+H282     5.958000183    6.395999908   27.544000626 MOL  1      h       H   0.100
+H291     3.039999962    7.482999802   27.075000763 MOL  1      h       H   0.100
+H292     4.585000038    8.508999825   27.232000351 MOL  1      h       H   0.100
+H4       4.760000229    7.059000015   29.665000916 MOL  1      hn      H   0.280
+H311     3.266999960    8.875000000   31.687999725 MOL  1      h       H   0.100
+H312     2.931999922    7.044000149   31.653999329 MOL  1      h       H   0.100
+H321     0.980000019    9.437000275   31.813999176 MOL  1      h       H   0.100
+H322     0.442999989    7.947999954   30.834999084 MOL  1      h       H   0.100
+H331     1.452999949    8.008000374   33.813999176 MOL  1      h       H   0.100
+H332     1.078999996    6.465000153   32.842998505 MOL  1      h       H   0.100
+H341    -0.919000030    8.826000214   33.431999207 MOL  1      h       H   0.100
+H342    -1.294000030    7.285999775   32.457000732 MOL  1      h       H   0.100
+O6      -0.179000005    5.745999813   34.987998962 MOL  1      o-      O  -0.500
+N5       0.250000000   19.790000916   -0.746999979 MOL  1      n4      N  -0.500
+HN51     0.118000001   19.704999924   -1.845999956 MOL  1      hn      H   0.360
+HN52    -0.634000003   20.298000336   -0.307000011 MOL  1      hn      H   0.360
+H53      0.349999994   18.775999069   -0.307000011 MOL  1      hn      H   0.360
+end                                                                             
+end                                                                             
+
diff --git a/tools/msi2lmp/test/nylon.mdf b/tools/msi2lmp/test/nylon.mdf
new file mode 100644
index 0000000000..38e189834b
--- /dev/null
+++ b/tools/msi2lmp/test/nylon.mdf
@@ -0,0 +1,142 @@
+!BIOSYM molecular_data 4
+
+!DATE:      Mon Jul 14 17:01:24 1997     INSIGHT generated molecular data file 
+
+#topology                                                                      
+
+@column 1 element                                                              
+@column 2 atom_type cvff                                                       
+@column 3 charge_group cvff                                                    
+@column 4 isotope                                                              
+@column 5 formal_charge                                                        
+@column 6 charge cvff                                                          
+@column 7 switching_atom cvff                                                  
+@column 8 oop_flag cvff                                                        
+@column 9 chirality_flag                                                       
+@column 10 occupancy                                                           
+@column 11 xray_temp_factor                                                    
+@column 12 connections                                                         
+
+@molecule NYLON2                                                              
+
+MOL_1:C             C  c2      MOL  0  0   0.2200 0 0 8  1.0000  0.0000 C1 HC1 HC2 N5 
+MOL_1:C1            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C C2 H11 H12 
+MOL_1:C2            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C1 C3 H21 H22 
+MOL_1:C3            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C2 C4 H31 H32 
+MOL_1:C4            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C3 C5 H41 H42 
+MOL_1:C5            C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 C4 N H51 H52 
+MOL_1:N             N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C5 C6 HN 
+MOL_1:C6            C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 N O/2.0 C7 
+MOL_1:O             O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C6/2.0 
+MOL_1:C7            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C6 C8 H71 H72 
+MOL_1:C8            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C7 C9 H81 H82 
+MOL_1:C9            C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C8 C10 H91 H92 
+MOL_1:C10           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C9 C11 H101 H102 
+MOL_1:C11           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 C10 O1/2.0 N1/1.5 
+MOL_1:O1            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C11/2.0 
+MOL_1:HC1           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C 
+MOL_1:HC2           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C 
+MOL_1:H11           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C1 
+MOL_1:H12           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C1 
+MOL_1:H21           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C2 
+MOL_1:H22           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C2 
+MOL_1:H31           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C3 
+MOL_1:H32           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C3 
+MOL_1:H41           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C4 
+MOL_1:H42           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C4 
+MOL_1:H51           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C5 
+MOL_1:H52           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C5 
+MOL_1:HN            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N 
+MOL_1:H71           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C7 
+MOL_1:H72           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C7 
+MOL_1:H81           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C8 
+MOL_1:H82           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C8 
+MOL_1:H91           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C9 
+MOL_1:H92           H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C9 
+MOL_1:H101          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C10 
+MOL_1:H102          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C10 
+MOL_1:N1            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C11/1.5 C12 H1 
+MOL_1:C12           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 N1 C13 H121 H122 
+MOL_1:C13           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C12 C14 H131 H132 
+MOL_1:C14           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C13 C15 H141 H142 
+MOL_1:C15           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C14 C16 H151 H152 
+MOL_1:C16           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C15 C17 H161 H162 
+MOL_1:C17           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 C16 N2 H171 H172 
+MOL_1:N2            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C17 C18 H2 
+MOL_1:C18           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 N2 O2/2.0 C19 
+MOL_1:O2            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C18/2.0 
+MOL_1:C19           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C18 C20 H191 H192 
+MOL_1:C20           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C19 C21 H201 H202 
+MOL_1:C21           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C20 C22 H211 H212 
+MOL_1:C22           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C21 C23 H221 H222 
+MOL_1:H221          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C22 
+MOL_1:H222          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C22 
+MOL_1:C23           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 C22 O3/2.0 N3/1.5 
+MOL_1:O3            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C23/2.0 
+MOL_1:H1            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N1 
+MOL_1:H121          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C12 
+MOL_1:H122          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C12 
+MOL_1:H131          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C13 
+MOL_1:H132          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C13 
+MOL_1:H141          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C14 
+MOL_1:H142          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C14 
+MOL_1:H151          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C15 
+MOL_1:H152          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C15 
+MOL_1:H161          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C16 
+MOL_1:H162          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C16 
+MOL_1:H171          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C17 
+MOL_1:H172          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C17 
+MOL_1:H2            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N2 
+MOL_1:H191          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C19 
+MOL_1:H192          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C19 
+MOL_1:H201          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C20 
+MOL_1:H202          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C20 
+MOL_1:H211          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C21 
+MOL_1:H212          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C21 
+MOL_1:N3            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C23/1.5 C24 H3 
+MOL_1:C24           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 N3 C25 H241 H242 
+MOL_1:C25           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C24 C26 H251 H252 
+MOL_1:C26           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C25 C27 H261 H262 
+MOL_1:C27           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C26 C28 H271 H272 
+MOL_1:C28           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C27 C29 H281 H282 
+MOL_1:C29           C  c2      MOL  0  0   0.0200 0 0 8  1.0000  0.0000 C28 N4 H291 H292 
+MOL_1:N4            N  n       MOL  0  0  -0.5000 0 1 8  1.0000  0.0000 C29 C30 H4 
+MOL_1:C30           C  c'      MOL  0  0   0.3800 0 1 8  1.0000  0.0000 N4 O4/2.0 C31 
+MOL_1:O4            O  o'      MOL  0  0  -0.3800 0 0 8  1.0000  0.0000 C30/2.0 
+MOL_1:C31           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C30 C32 H311 H312 
+MOL_1:C32           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C31 C33 H321 H322 
+MOL_1:C33           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C32 C34 H331 H332 
+MOL_1:C34           C  c2      MOL  0  0  -0.2000 0 0 8  1.0000  0.0000 C33 C35 H341 H342 
+MOL_1:C35           C  c'      MOL  0  0   0.4500 0 1 8  1.0000  0.0000 C34 O5 O6/2.0 
+MOL_1:O5            O  o-      MOL  0  1- -0.5000 0 0 8  1.0000  0.0000 C35 
+MOL_1:H3            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N3 
+MOL_1:H241          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C24 
+MOL_1:H242          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C24 
+MOL_1:H251          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C25 
+MOL_1:H252          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C25 
+MOL_1:H261          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C26 
+MOL_1:H262          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C26 
+MOL_1:H271          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C27 
+MOL_1:H272          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C27 
+MOL_1:H281          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C28 
+MOL_1:H282          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C28 
+MOL_1:H291          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C29 
+MOL_1:H292          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C29 
+MOL_1:H4            H  hn      MOL  0  0   0.2800 0 0 8  1.0000  0.0000 N4 
+MOL_1:H311          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C31 
+MOL_1:H312          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C31 
+MOL_1:H321          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C32 
+MOL_1:H322          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C32 
+MOL_1:H331          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C33 
+MOL_1:H332          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C33 
+MOL_1:H341          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C34 
+MOL_1:H342          H  h       MOL  0  0   0.1000 0 0 8  1.0000  0.0000 C34 
+MOL_1:O6            O  o-      MOL  0  0  -0.5000 0 0 8  1.0000  0.0000 C35/2.0 
+MOL_1:N5            N  n4      MOL  0  1+ -0.5000 0 0 8  1.0000  0.0000 C HN51 HN52 H53 
+MOL_1:HN51          H  hn      MOL  0  0   0.3600 0 0 8  1.0000  0.0000 N5 
+MOL_1:HN52          H  hn      MOL  0  0   0.3600 0 0 8  1.0000  0.0000 N5 
+MOL_1:H53           H  hn      MOL  0  0   0.3600 0 0 8  1.0000  0.0000 N5 
+
+
+#end
+
diff --git a/tools/msi2lmp/test/phen3_cff97.car b/tools/msi2lmp/test/phen3_cff97.car
new file mode 100644
index 0000000000..7e1bce6e03
--- /dev/null
+++ b/tools/msi2lmp/test/phen3_cff97.car
@@ -0,0 +1,29 @@
+!BIOSYM archive 3                                                               
+PBC=OFF                                                                         
+input file for discover                                                         
+!DATE Tue Jul 15 15:14:54 1997                                                  
+N        0.109592088   -0.199880913    0.000000478 PHEN 1      n+      N -0.0450
+HN1     -0.124733858   -1.202872038   -0.000001981 PHEN 1      h+      H  0.2800
+HN2     -0.285811990    0.244572327    0.840843439 PHEN 1      h+      H  0.2800
+HN3     -0.285812497    0.244576558   -0.840839982 PHEN 1      h+      H  0.2800
+CA       1.560634732   -0.038402185    0.000000465 PHEN 1      c       C -0.0780
+HA       1.972637177   -0.500293911    0.916701555 PHEN 1      h       H  0.0530
+C        1.942531705    1.422506809    0.000000450 PHEN 1      c-      C  0.2974
+OXT      3.187694550    1.672445178    0.000000438 PHEN 1      o-      O -0.5337
+O        1.070737839    2.346019268    0.000000449 PHEN 1      o-      O -0.5337
+CB       2.174581766   -0.718786478   -1.261021852 PHEN 1      c       C -0.1060
+HB1      1.839982390   -0.182426706   -2.172762394 PHEN 1      h       H  0.0530
+HB2      3.272250891   -0.569177628   -1.261509657 PHEN 1      h       H  0.0530
+CG       1.889680982   -2.218492746   -1.435816169 PHEN 1      cp      C  0.0000
+CD1      0.737977445   -2.629161119   -2.116767168 PHEN 1      cp      C -0.1305
+HD1      0.061427273   -1.894254208   -2.533302307 PHEN 1      h       H  0.1305
+CE1      0.424228579   -3.980331659   -2.214080095 PHEN 1      cp      C -0.1305
+HE1     -0.483345032   -4.285143852   -2.715474367 PHEN 1      h       H  0.1305
+CZ       1.268485427   -4.931880474   -1.646431088 PHEN 1      cp      C -0.1305
+HZ       1.020345688   -5.980008125   -1.718327641 PHEN 1      h       H  0.1305
+CE2      2.423752546   -4.531005859   -0.977356374 PHEN 1      cp      C -0.1305
+HE2      3.074717045   -5.268786907   -0.531340718 PHEN 1      h       H  0.1305
+CD2      2.733307123   -3.177516222   -0.869901538 PHEN 1      cp      C -0.1305
+HD2      3.619415522   -2.873045444   -0.331384182 PHEN 1      h       H  0.1305
+end
+end
diff --git a/tools/msi2lmp/test/phen3_cff97.mdf b/tools/msi2lmp/test/phen3_cff97.mdf
new file mode 100644
index 0000000000..733a904d41
--- /dev/null
+++ b/tools/msi2lmp/test/phen3_cff97.mdf
@@ -0,0 +1,57 @@
+!BIOSYM molecular_data 4
+
+!DATE:      Tue Jul 15 15:14:54 1997     INSIGHT generated molecular data file 
+
+#topology                                                                      
+
+@column 1 element                                                              
+@column 2 atom_type cvff                                                       
+@column 3 charge_group cvff                                                    
+@column 4 isotope                                                              
+@column 5 formal_charge                                                        
+@column 6 charge cvff                                                          
+@column 7 switching_atom cvff                                                  
+@column 8 oop_flag cvff                                                        
+@column 9 chirality_flag                                                       
+@column 10 occupancy                                                           
+@column 11 xray_temp_factor                                                    
+@column 12 connections                                                         
+
+@molecule PHE_CVFF                                                            
+
+PHEN_1:N            N  n+      pepN 0  0 -0.04500 1 0 8  1.0000  0.0000 CA HN1 HN2 HN3 
+PHEN_1:HN1          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
+PHEN_1:HN2          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
+PHEN_1:HN3          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
+PHEN_1:CA           C  c       pepN 0  0 -0.07800 0 0 8  1.0000  0.0000 N HA C CB 
+PHEN_1:HA           H  h       pepN 0  0  0.05300 0 0 8  1.0000  0.0000 CA 
+PHEN_1:C            C  c-      pepC 0  0  0.29740 1 1 8  1.0000  0.0000 CA O/1.5 OXT/1.5 
+PHEN_1:OXT          O  o-      pepC 0  0 -0.53370 0 0 8  1.0000  0.0000 C/1.5 
+PHEN_1:O            O  o-      pepC 0  0 -0.53370 0 0 8  1.0000  0.0000 C/1.5 
+PHEN_1:CB           C  c       meB  0  0 -0.10600 1 0 8  1.0000  0.0000 CA HB1 HB2 CG 
+PHEN_1:HB1          H  h       meB  0  0  0.05300 0 0 8  1.0000  0.0000 CB 
+PHEN_1:HB2          H  h       meB  0  0  0.05300 0 0 8  1.0000  0.0000 CB 
+PHEN_1:CG           C  cp      arG  0  0  0.00000 1 1 8  1.0000  0.0000 CB CD1/1.5 CD2/1.5 
+PHEN_1:CD1          C  cp      arD1 0  0 -0.13053 1 1 8  1.0000  0.0000 CG/1.5 HD1 CE1/1.5 
+PHEN_1:HD1          H  h       arD1 0  0  0.13053 0 0 8  1.0000  0.0000 CD1 
+PHEN_1:CE1          C  cp      arE1 0  0 -0.13053 1 1 8  1.0000  0.0000 CD1/1.5 HE1 CZ/1.5 
+PHEN_1:HE1          H  h       arE1 0  0  0.13053 0 0 8  1.0000  0.0000 CE1 
+PHEN_1:CZ           C  cp      arZ  0  0 -0.13053 1 1 8  1.0000  0.0000 CE1/1.5 HZ CE2/1.5 
+PHEN_1:HZ           H  h       arZ  0  0  0.13053 0 0 8  1.0000  0.0000 CZ 
+PHEN_1:CE2          C  cp      arE2 0  0 -0.13053 1 1 8  1.0000  0.0000 CZ/1.5 HE2 CD2/1.5 
+PHEN_1:HE2          H  h       arE2 0  0  0.13053 0 0 8  1.0000  0.0000 CE2 
+PHEN_1:CD2          C  cp      arD2 0  0 -0.13053 1 1 8  1.0000  0.0000 CE2/1.5 HD2 CG/1.5 
+PHEN_1:HD2          H  h       arD2 0  0  0.13053 0 0 8  1.0000  0.0000 CD2 
+
+
+#atomset                                                                      
+
+
+@quartet torsion *:PHEN_1:chi1
+N      CA     CB     CG    
+
+@quartet torsion *:PHEN_1:chi2
+CA     CB     CG     CD1   
+
+#end
+
diff --git a/tools/msi2lmp/test/test.input b/tools/msi2lmp/test/test.input
new file mode 100644
index 0000000000..a87c4bed57
--- /dev/null
+++ b/tools/msi2lmp/test/test.input
@@ -0,0 +1,27 @@
+units           real
+atom_style      full
+
+pair_style lj/cut/coul/cut 10.0 8.0
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  harmonic
+improper_style  harmonic
+
+read_data       crambin.lammps05
+
+neighbor        2.0 bin
+neigh_modify    delay 5
+
+timestep        2.0
+
+thermo_style    multi
+thermo          50
+
+fix             1 all nvt 275.0 275.0 100.0
+
+# fix             2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+# group           peptide type <= 12
+# dump            1 peptide atom 10 dump.peptide
+
+run             10000
+