diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index b69476668f..2fcdd99f45 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -33,4 +33,4 @@ jobs:
 
   conda:
     uses: ./.github/workflows/condaWF.yml
-    secrets: inherit
\ No newline at end of file
+    secrets: inherit
diff --git a/.github/workflows/codecheckWF.yml b/.github/workflows/codecheckWF.yml
index 6c7ae076c0..cb5dc8ad75 100644
--- a/.github/workflows/codecheckWF.yml
+++ b/.github/workflows/codecheckWF.yml
@@ -18,7 +18,7 @@ jobs:
   codecheck:
     runs-on: ubuntu-20.04
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - name: Set path
       run: |
          echo "$HOME/opt/bin" >> $GITHUB_PATH
diff --git a/.github/workflows/codeql.yml b/.github/workflows/codeql.yml
index 6b57047dad..896a969ee1 100644
--- a/.github/workflows/codeql.yml
+++ b/.github/workflows/codeql.yml
@@ -24,7 +24,7 @@ jobs:
 
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
 
       - name: Install Packages (cpp)
         if: ${{ matrix.language == 'cpp' }}
diff --git a/.github/workflows/condaWF.yml b/.github/workflows/condaWF.yml
index 8e47afabd9..a90fa888a3 100644
--- a/.github/workflows/condaWF.yml
+++ b/.github/workflows/condaWF.yml
@@ -21,7 +21,7 @@ jobs:
         os: [ubuntu-20.04 , macos-11]
     runs-on: ${{ matrix.os }}
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - name: Install conda
       run: |
         curl -LO https://raw.githubusercontent.com/GiovanniBussi/conda-ci/master/conda-ci
diff --git a/.github/workflows/dockerWF.yml b/.github/workflows/dockerWF.yml
index ff535fa80d..78ec0606f8 100644
--- a/.github/workflows/dockerWF.yml
+++ b/.github/workflows/dockerWF.yml
@@ -19,15 +19,13 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        # centos7 (gcc 4.8)
-        # fedora38 (gcc 13)
+        # fedora39 (gcc 13)
         # rockylinux8
         variant:
-        - centos7
-        - fedora38
+        - fedora39
         - rocky8
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - name: Build and run tests
       run: |
         make -C docker ${{ matrix.variant }}
diff --git a/.github/workflows/linuxWF.yml b/.github/workflows/linuxWF.yml
index 56917c64a4..2de2b34946 100644
--- a/.github/workflows/linuxWF.yml
+++ b/.github/workflows/linuxWF.yml
@@ -24,9 +24,11 @@ jobs:
         - -coverage-mpi-
         - -debug-
         - -debug-mpi-
-        - -intel-
+# temporarily commented out
+# see https://github.com/plumed/plumed2/issues/976
+#        - -intel-
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - uses: actions/cache@v3
       with:
         path: ~/.ccache
@@ -35,7 +37,7 @@ jobs:
     - name: Set up Python
       uses: actions/setup-python@v4
       with:
-        python-version: 3.7
+        python-version: 3.9
     - name: Set paths
       run: |
         echo "$HOME/opt/bin" >> $GITHUB_PATH
@@ -46,8 +48,6 @@ jobs:
         echo "LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH" >> $GITHUB_ENV
         echo "LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV
         echo "PYTHONPATH=$HOME/opt/lib/plumed/python:$PYTHONPATH" >> $GITHUB_ENV
-        # this is to avoid errors on ubuntu 22. this is overridden in intel build
-        echo "FC=gfortran -fallow-argument-mismatch" >> $GITHUB_ENV
     - name: Install generic packages
       run: |
         sudo apt-get update -qq
@@ -82,8 +82,8 @@ jobs:
         # added by luigibonati
         mkdir -p $HOME/opt/
         cd $HOME/opt/ # GB: install in $HOME/opt/libtorch
-        wget --no-check-certificate https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.13.1%2Bcpu.zip ;
-        unzip libtorch-cxx11-abi-shared-with-deps-1.13.1+cpu.zip ;
+        wget --no-check-certificate https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip ;
+        unzip libtorch-cxx11-abi-shared-with-deps-2.0.0+cpu.zip ;
         echo "LIBRARY_PATH=$PWD/libtorch/lib:$LIBRARY_PATH" >> $GITHUB_ENV
         echo "LD_LIBRARY_PATH=$PWD/libtorch/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV
         echo "CPATH=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$CPATH" >> $GITHUB_ENV
diff --git a/.github/workflows/macWF.yml b/.github/workflows/macWF.yml
index 3ba17ad760..f6b95d7ba5 100644
--- a/.github/workflows/macWF.yml
+++ b/.github/workflows/macWF.yml
@@ -22,9 +22,9 @@ jobs:
         variant: [ "" , "+allmodules" ]
         # see https://github.community/t/how-to-conditionally-include-exclude-items-in-matrix-eg-based-on-branch/16853/6 for possible exclusions
     env:
-      PYVERS: "py37 py38 py39 py310"
+      PYVERS: "py39 py310"
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - uses: actions/cache@v3
       with:
         path: ~/.macports-ci-ccache
@@ -59,7 +59,7 @@ jobs:
   macsimple:
     runs-on: macos-11
     steps:
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - name: Set paths
       run: |
         echo "$HOME/opt/bin" >> $GITHUB_PATH
diff --git a/.github/workflows/nightly.yml b/.github/workflows/nightly.yml
index 068e4f3abb..0cca76a53d 100644
--- a/.github/workflows/nightly.yml
+++ b/.github/workflows/nightly.yml
@@ -9,10 +9,10 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest , macos-latest]
-        branch: [v2.6, v2.7, master]
+        branch: [v2.8, v2.9, master]
     runs-on: ${{ matrix.os }}
     steps:
-    - uses: actions/checkout@v2
+    - uses: actions/checkout@v4
       with:
         ref: ${{ matrix.branch }}
     - name: Install conda
diff --git a/CHANGES/v2.10.md b/CHANGES/v2.10.md
index 430998292d..0a5c12d1eb 100644
--- a/CHANGES/v2.10.md
+++ b/CHANGES/v2.10.md
@@ -4,5 +4,8 @@
 
 This page contains changes that will end up in 2.10
 
+- **PLUMED 2.10 requires a C++17 compatible compiler**.
+
 - Changes relevant for developers:
-  - Removed some shortcuts for `ActionRegister.h` (from the modules bias colvar function sasa and vatom) and `CLToolRegister.h` (from the module cltools), now the two headers can only be included with `#include "core/ActionRegister.h"` or `#include "core/CLToolRegister.h"`.
\ No newline at end of file
+  - Removed some shortcuts for `ActionRegister.h` (from the modules bias colvar function sasa and vatom) and `CLToolRegister.h` (from the module cltools), now the two headers can only be included with `#include "core/ActionRegister.h"` or `#include "core/CLToolRegister.h"`.
+  - `plumed mklib` can now process more than one cpp file. Files are combined in a single library.
diff --git a/CHANGES/v2.8.md b/CHANGES/v2.8.md
index e42c77c034..e59eb0c651 100644
--- a/CHANGES/v2.8.md
+++ b/CHANGES/v2.8.md
@@ -101,3 +101,7 @@ Changes from version 2.7 which are relevant for users:
 - Fixed a numerical instability in \ref OPES_EXPANDED that could cause `-inf` to appear in the DELTAFS file when biasing large systems
 - Small fixes in the test suite to make sure `plumed` is always invoked with `--no-mpi` when testing for features. This avoids
   problems that were appearing when testing with some specific versions of OpenMPI.
+
+## Version 2.8.4
+- Added the possibility to disable `RTLD_DEEPBIND` (see \issue{952}).
+- Fixed a bug in `switchingfunction` mode `Q` thanks to @nm3787, (see #951)
diff --git a/CHANGES/v2.9.md b/CHANGES/v2.9.md
index 3375e9c09f..9ec0461967 100644
--- a/CHANGES/v2.9.md
+++ b/CHANGES/v2.9.md
@@ -7,6 +7,7 @@ Changes from version 2.8 which are relevant for users:
 - Changes leading to differences with previous versions:
   - Number of bins in \ref METAD, \ref PBMETAD and \ref sum_hills is now computed correctly
     when setting a spacing that divide exactly the range. See \issue{868}.
+  - \ref SAXS in the ISDB module does not have the `SCALEINT` keyword anymore and the default normalisation of the intensity is to set the intensity at q=0 to 1.
 
 - New contributed modules:
   - A new pytorch module by Luigi Bonati
@@ -52,4 +53,8 @@ Changes from version 2.8 which are relevant for users:
   - Plumed patch now accepts the `--include` option. Might become the default in a future version.
   - Python (cython) wrappers now only use plain C instead of C++. Plumed exceptions are mapped to python exceptions.
   - Step number is now stored as a `long long int`. Might facilitate Windows compatibility.
+
+## Version 2.9.1 (to be released)
+- Includes all fixes up to 2.8.4
+- Plumed now fetches the massses correctly from QEspresso 7.0
   
diff --git a/README.md b/README.md
index 8438023bc7..f094687118 100644
--- a/README.md
+++ b/README.md
@@ -46,7 +46,7 @@ Below you find the status on [GitHub Actions](https://github.com/plumed/plumed2/
 | Branch   |      Status   | First stable release (year) | Still supported |
 |:--------:|:-------------:|:--------:|:------:|
 | master   | [![CI](https://github.com/plumed/plumed2/workflows/CI/badge.svg?branch=master)](https://github.com/plumed/plumed2/actions) | 2024 (expected) | / |
-| v2.9     | [![CI](https://github.com/plumed/plumed2/workflows/CI/badge.svg?branch=v2.9)](https://github.com/plumed/plumed2/actions)   | 2023 (expected) | yes |
+| v2.9     | [![CI](https://github.com/plumed/plumed2/workflows/CI/badge.svg?branch=v2.9)](https://github.com/plumed/plumed2/actions)   | 2023 | yes |
 | v2.8     | [![CI](https://github.com/plumed/plumed2/workflows/CI/badge.svg?branch=v2.8)](https://github.com/plumed/plumed2/actions)   | 2022 | yes |
 | v2.7     | [![CI](https://github.com/plumed/plumed2/workflows/CI/badge.svg?branch=v2.7)](https://github.com/plumed/plumed2/actions)   | 2020 | no |
 | v2.6     | [![CI](https://github.com/plumed/plumed2/workflows/CI/badge.svg?branch=v2.6)](https://github.com/plumed/plumed2/actions)   | 2019 | no |
@@ -92,9 +92,8 @@ Required software
 Required software:
 
 * GNU make.
-* C/c++ compiler (c++11 support is required as of version 2.4).
+* C/c++ compiler (c++17 support is required as of version 2.10).
 * A modern version of the `patch` command line tool.
-* Support for POSIX library `dirent.h`.
 
 Suggested software (libraries are checked by `./configure` and enabled if available):
 
diff --git a/conda/plumed/build.sh b/conda/plumed/build.sh
index 2edb05b8b3..ef840ba13c 100644
--- a/conda/plumed/build.sh
+++ b/conda/plumed/build.sh
@@ -16,6 +16,11 @@ export CPPFLAGS="-D__PLUMED_DEFAULT_KERNEL=$PREFIX/lib/libplumedKernel$SHLIB_EXT
 # enable optimization
 export CXXFLAGS="${CXXFLAGS//-O2/-O3}"
 
+if [[ $(uname) == "Darwin" ]]; then
+# see https://conda-forge.org/docs/maintainer/knowledge_base.html#newer-c-features-with-old-sdk
+  CXXFLAGS="${CXXFLAGS} -D_LIBCPP_DISABLE_AVAILABILITY"
+fi
+
 # libraries are explicitly listed here due to --disable-libsearch
 export LIBS="-lfftw3 -lgsl -lgslcblas -llapack -lblas -lz $LIBS"
 
diff --git a/conda/py-plumed/build.sh b/conda/py-plumed/build.sh
index 5fad12387d..1e7f168369 100644
--- a/conda/py-plumed/build.sh
+++ b/conda/py-plumed/build.sh
@@ -3,5 +3,7 @@
 cd python
 make pip
 export plumed_default_kernel=$PREFIX/lib/libplumedKernel$SHLIB_EXT
+export plumed_disable_rtld_deepbind=yes
+
 $PYTHON -m pip install . --no-deps -vv
 
diff --git a/configure b/configure
index cbfff8ac9a..4780e5bec7 100755
--- a/configure
+++ b/configure
@@ -731,13 +731,9 @@ enable_external_blas
 enable_molfile_plugins
 enable_external_molfile_plugins
 enable_zlib
-enable_readdir_r
-enable_cregex
 enable_dlopen
 enable_rtld_default
-enable_chdir
 enable_subprocess
-enable_getcwd
 enable_popen
 enable_execinfo
 enable_gsl
@@ -1393,8 +1389,8 @@ Optional Features:
   --enable-pdfdoc         enable pdf version of the manual, default: no
   --enable-debug          enable debugging, default: no
   --enable-gcov           enable gcov to estimate code coverage, default: no
-  --enable-cxx            11 or 14. To link libraries with headers that need
-                          this C++ level. Use --enable-cxx=none to remove
+  --enable-cxx            17, 20, or 23. To link libraries with headers that
+                          need this C++ level. Use --enable-cxx=none to remove
                           -std=c++ flag
   --enable-basic-warnings enable basic warnings, default: yes
   --enable-fussy          enable fussy warnings, default: no
@@ -1433,15 +1429,10 @@ Optional Features:
                           enable search for external molfile_plugins, default:
                           yes
   --enable-zlib           enable search for zlib, default: yes
-  --enable-readdir-r      enable search for readdir_r (threadsafe), default:
-                          no
-  --enable-cregex         enable search for C regular expression, default: yes
   --enable-dlopen         enable search for dlopen, default: yes
   --enable-rtld_default   enable search for RTLD_DEFAULT macro, default: yes
-  --enable-chdir          enable search for chdir function, default: yes
   --enable-subprocess     enable search for functions needed to manage a
                           subprocess, default: yes
-  --enable-getcwd         enable search for getcwd function, default: yes
   --enable-popen          enable search for popen, default: yes
   --enable-execinfo       enable search for execinfo, default: yes
   --enable-gsl            enable search for gsl, default: yes
@@ -1769,6 +1760,48 @@ fi
 
 } # ac_fn_c_try_link
 
+# ac_fn_cxx_try_run LINENO
+# ------------------------
+# Try to link conftest.$ac_ext, and return whether this succeeded. Assumes
+# that executables *can* be run.
+ac_fn_cxx_try_run ()
+{
+  as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
+  if { { ac_try="$ac_link"
+case "(($ac_try" in
+  *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
+  *) ac_try_echo=$ac_try;;
+esac
+eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
+$as_echo "$ac_try_echo"; } >&5
+  (eval "$ac_link") 2>&5
+  ac_status=$?
+  $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
+  test $ac_status = 0; } && { ac_try='./conftest$ac_exeext'
+  { { case "(($ac_try" in
+  *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
+  *) ac_try_echo=$ac_try;;
+esac
+eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
+$as_echo "$ac_try_echo"; } >&5
+  (eval "$ac_try") 2>&5
+  ac_status=$?
+  $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
+  test $ac_status = 0; }; }; then :
+  ac_retval=0
+else
+  $as_echo "$as_me: program exited with status $ac_status" >&5
+       $as_echo "$as_me: failed program was:" >&5
+sed 's/^/| /' conftest.$ac_ext >&5
+
+       ac_retval=$ac_status
+fi
+  rm -rf conftest.dSYM conftest_ipa8_conftest.oo
+  eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
+  as_fn_set_status $ac_retval
+
+} # ac_fn_cxx_try_run
+
 # ac_fn_cxx_try_cpp LINENO
 # ------------------------
 # Try to preprocess conftest.$ac_ext, and return whether this succeeded.
@@ -1893,48 +1926,6 @@ fi
 
 } # ac_fn_cxx_check_header_mongrel
 
-# ac_fn_cxx_try_run LINENO
-# ------------------------
-# Try to link conftest.$ac_ext, and return whether this succeeded. Assumes
-# that executables *can* be run.
-ac_fn_cxx_try_run ()
-{
-  as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
-  if { { ac_try="$ac_link"
-case "(($ac_try" in
-  *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
-  *) ac_try_echo=$ac_try;;
-esac
-eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
-$as_echo "$ac_try_echo"; } >&5
-  (eval "$ac_link") 2>&5
-  ac_status=$?
-  $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
-  test $ac_status = 0; } && { ac_try='./conftest$ac_exeext'
-  { { case "(($ac_try" in
-  *\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
-  *) ac_try_echo=$ac_try;;
-esac
-eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
-$as_echo "$ac_try_echo"; } >&5
-  (eval "$ac_try") 2>&5
-  ac_status=$?
-  $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
-  test $ac_status = 0; }; }; then :
-  ac_retval=0
-else
-  $as_echo "$as_me: program exited with status $ac_status" >&5
-       $as_echo "$as_me: failed program was:" >&5
-sed 's/^/| /' conftest.$ac_ext >&5
-
-       ac_retval=$ac_status
-fi
-  rm -rf conftest.dSYM conftest_ipa8_conftest.oo
-  eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
-  as_fn_set_status $ac_retval
-
-} # ac_fn_cxx_try_run
-
 # ac_fn_cxx_check_header_compile LINENO HEADER VAR INCLUDES
 # ---------------------------------------------------------
 # Tests whether HEADER exists and can be compiled using the include files in
@@ -1965,73 +1956,6 @@ $as_echo "$ac_res" >&6; }
   eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
 
 } # ac_fn_cxx_check_header_compile
-
-# ac_fn_cxx_check_func LINENO FUNC VAR
-# ------------------------------------
-# Tests whether FUNC exists, setting the cache variable VAR accordingly
-ac_fn_cxx_check_func ()
-{
-  as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
-  { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $2" >&5
-$as_echo_n "checking for $2... " >&6; }
-if eval \${$3+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-/* Define $2 to an innocuous variant, in case <limits.h> declares $2.
-   For example, HP-UX 11i <limits.h> declares gettimeofday.  */
-#define $2 innocuous_$2
-
-/* System header to define __stub macros and hopefully few prototypes,
-    which can conflict with char $2 (); below.
-    Prefer <limits.h> to <assert.h> if __STDC__ is defined, since
-    <limits.h> exists even on freestanding compilers.  */
-
-#ifdef __STDC__
-# include <limits.h>
-#else
-# include <assert.h>
-#endif
-
-#undef $2
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char $2 ();
-/* The GNU C library defines this for functions which it implements
-    to always fail with ENOSYS.  Some functions are actually named
-    something starting with __ and the normal name is an alias.  */
-#if defined __stub_$2 || defined __stub___$2
-choke me
-#endif
-
-int
-main ()
-{
-return $2 ();
-  ;
-  return 0;
-}
-_ACEOF
-if ac_fn_cxx_try_link "$LINENO"; then :
-  eval "$3=yes"
-else
-  eval "$3=no"
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext conftest.$ac_ext
-fi
-eval ac_res=\$$3
-	       { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
-$as_echo "$ac_res" >&6; }
-  eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
-
-} # ac_fn_cxx_check_func
 cat >config.log <<_ACEOF
 This file contains any messages produced by compilers while
 running configure, to aid debugging if configure makes a mistake.
@@ -2622,8 +2546,11 @@ fi
 if test "${enable_cxx+set}" = set; then :
   enableval=$enable_cxx;
     case "${enableval}" in
-    (11) cxx_level=11 ;;
-    (14) cxx_level=14 ;;
+    (11) cxx_level=17 ;;
+    (14) cxx_level=17 ;;
+    (17) cxx_level=17 ;;
+    (20) cxx_level=20 ;;
+    (23) cxx_level=23 ;;
     (none) cxx_level="" ;;
     (*) as_fn_error $? "cxx level not supported" "$LINENO" 5
     esac
@@ -2632,7 +2559,7 @@ $as_echo "$as_me: Selected C++ level: $cxx_level" >&6;}
 
 else
 
-    cxx_level="11"
+    cxx_level="17"
 
 
 fi
@@ -3016,42 +2943,6 @@ fi
 
 
 
-readdir_r=
-# Check whether --enable-readdir-r was given.
-if test "${enable_readdir_r+set}" = set; then :
-  enableval=$enable_readdir_r; case "${enableval}" in
-             (yes) readdir_r=true ;;
-             (no)  readdir_r=false ;;
-             (*)   as_fn_error $? "wrong argument to --enable-readdir-r" "$LINENO" 5 ;;
-  esac
-else
-  case "no" in
-             (yes) readdir_r=true ;;
-             (no)  readdir_r=false ;;
-  esac
-
-fi
-
-
-
-cregex=
-# Check whether --enable-cregex was given.
-if test "${enable_cregex+set}" = set; then :
-  enableval=$enable_cregex; case "${enableval}" in
-             (yes) cregex=true ;;
-             (no)  cregex=false ;;
-             (*)   as_fn_error $? "wrong argument to --enable-cregex" "$LINENO" 5 ;;
-  esac
-else
-  case "yes" in
-             (yes) cregex=true ;;
-             (no)  cregex=false ;;
-  esac
-
-fi
-
-
-
 dlopen=
 # Check whether --enable-dlopen was given.
 if test "${enable_dlopen+set}" = set; then :
@@ -3088,24 +2979,6 @@ fi
 
 
 
-chdir=
-# Check whether --enable-chdir was given.
-if test "${enable_chdir+set}" = set; then :
-  enableval=$enable_chdir; case "${enableval}" in
-             (yes) chdir=true ;;
-             (no)  chdir=false ;;
-             (*)   as_fn_error $? "wrong argument to --enable-chdir" "$LINENO" 5 ;;
-  esac
-else
-  case "yes" in
-             (yes) chdir=true ;;
-             (no)  chdir=false ;;
-  esac
-
-fi
-
-
-
 subprocess=
 # Check whether --enable-subprocess was given.
 if test "${enable_subprocess+set}" = set; then :
@@ -3124,24 +2997,6 @@ fi
 
 
 
-getcwd=
-# Check whether --enable-getcwd was given.
-if test "${enable_getcwd+set}" = set; then :
-  enableval=$enable_getcwd; case "${enableval}" in
-             (yes) getcwd=true ;;
-             (no)  getcwd=false ;;
-             (*)   as_fn_error $? "wrong argument to --enable-getcwd" "$LINENO" 5 ;;
-  esac
-else
-  case "yes" in
-             (yes) getcwd=true ;;
-             (no)  getcwd=false ;;
-  esac
-
-fi
-
-
-
 popen=
 # Check whether --enable-popen was given.
 if test "${enable_popen+set}" = set; then :
@@ -5283,13 +5138,13 @@ rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
 
 fi
 
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX declares c++11 support" >&5
-$as_echo_n "checking whether $CXX declares c++11 support... " >&6; }
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX declares c++17 support" >&5
+$as_echo_n "checking whether $CXX declares c++17 support... " >&6; }
 cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
 
-#if __cplusplus <= 199711L
-this_compiler_does_not_support_cxx11
+#if __cplusplus < 201703L
+this_compiler_does_not_support_cxx17
 #endif
 
 int
@@ -5303,88 +5158,24 @@ _ACEOF
 if ac_fn_cxx_try_compile "$LINENO"; then :
   { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
 $as_echo "yes" >&6; };
-  support_cxx11=true
+  support_cxx17=true
 else
   { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
 $as_echo "no" >&6; } ;
-  support_cxx11=false
+  support_cxx17=false
 fi
 rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
 
-if test "$support_cxx11" = false
+if test "$support_cxx17" = false
 then
-   { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: C++11 support is required as of PLUMED 2.4" >&5
-$as_echo "$as_me: WARNING: C++11 support is required as of PLUMED 2.4" >&2;}
-   { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: Your compiler appears not to support C++11" >&5
-$as_echo "$as_me: WARNING: Your compiler appears not to support C++11" >&2;}
+   { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: C++17 support is required as of PLUMED 2.10" >&5
+$as_echo "$as_me: WARNING: C++17 support is required as of PLUMED 2.10" >&2;}
+   { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: Your compiler appears not to support C++17" >&5
+$as_echo "$as_me: WARNING: Your compiler appears not to support C++17" >&2;}
    { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: Please change compiler or make sure that everything works correctly" >&5
 $as_echo "$as_me: WARNING: Please change compiler or make sure that everything works correctly" >&2;}
 fi
 
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether C++ library supports C++11 exceptions" >&5
-$as_echo_n "checking whether C++ library supports C++11 exceptions... " >&6; }
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-#include <new>
-#include <functional>
-#include <memory>
-#include <system_error>
-#include <ios>
-#include <future>
-// capable to catch:
-void func(void) {
-  try{
-  } catch(std::bad_array_new_length &) {
-  } catch(std::bad_function_call &) {
-  } catch(std::bad_weak_ptr &) {
-  } catch(std::ios_base::failure &e) {
-    if(e.code().category()==std::generic_category()) {}
-    else if(e.code().category()==std::system_category()) {}
-    else if(e.code().category()==std::iostream_category()) {}
-    else if(e.code().category()==std::future_category()) {}
-  } catch(std::system_error &e) {
-    if(e.code().category()==std::generic_category()) {}
-    else if(e.code().category()==std::system_category()) {}
-    else if(e.code().category()==std::iostream_category()) {}
-    else if(e.code().category()==std::future_category()) {}
-  }
-// capable to throw:
-  auto a=std::bad_array_new_length();
-  auto b=std::bad_function_call();
-  auto c=std::bad_weak_ptr();
-  auto d=std::system_error(10,std::generic_category(),"msg");
-  auto e=std::system_error(10,std::system_category(),"msg");
-  auto f=std::system_error(10,std::iostream_category(),"msg");
-  auto g=std::system_error(10,std::future_category(),"msg");
-  auto h=std::ios_base::failure("msg",std::error_code(10,std::generic_category()));
-  auto i=std::ios_base::failure("msg",std::error_code(10,std::system_category()));
-  auto j=std::ios_base::failure("msg",std::error_code(10,std::iostream_category()));
-  auto k=std::ios_base::failure("msg",std::error_code(10,std::future_category()));
-}
-
-int
-main ()
-{
-
-  ;
-  return 0;
-}
-_ACEOF
-if ac_fn_cxx_try_compile "$LINENO"; then :
-
-  { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
-$as_echo "yes" >&6; };
-  $as_echo "#define __PLUMED_LIBCXX11 1" >>confdefs.h
-
-
-else
-  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
-$as_echo "no" >&6; }
-
-fi
-rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
-
 
 
 if test "$dependency_tracking" = true
@@ -5473,458 +5264,193 @@ fi
 # some of them might be made optional if we find that are not available in some system
 { $as_echo "$as_me:${as_lineno-$LINENO}: Now we will check compulsory headers and libraries" >&5
 $as_echo "$as_me: Now we will check compulsory headers and libraries" >&6;}
-ac_ext=cpp
-ac_cpp='$CXXCPP $CPPFLAGS'
-ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
-ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
-ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C++ preprocessor" >&5
-$as_echo_n "checking how to run the C++ preprocessor... " >&6; }
-if test -z "$CXXCPP"; then
-  if ${ac_cv_prog_CXXCPP+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-      # Double quotes because CXXCPP needs to be expanded
-    for CXXCPP in "$CXX -E" "/lib/cpp"
-    do
-      ac_preproc_ok=false
-for ac_cxx_preproc_warn_flag in '' yes
-do
-  # Use a header file that comes with gcc, so configuring glibc
-  # with a fresh cross-compiler works.
-  # Prefer <limits.h> to <assert.h> if __STDC__ is defined, since
-  # <limits.h> exists even on freestanding compilers.
-  # On the NeXT, cc -E runs the code through the compiler's parser,
-  # not just through cpp. "Syntax error" is here to catch this case.
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-#ifdef __STDC__
-# include <limits.h>
-#else
-# include <assert.h>
-#endif
-		     Syntax error
-_ACEOF
-if ac_fn_cxx_try_cpp "$LINENO"; then :
 
-else
-  # Broken: fails on valid input.
-continue
-fi
-rm -f conftest.err conftest.i conftest.$ac_ext
 
-  # OK, works on sane cases.  Now check whether nonexistent headers
-  # can be detected and how.
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-#include <ac_nonexistent.h>
-_ACEOF
-if ac_fn_cxx_try_cpp "$LINENO"; then :
-  # Broken: success on invalid input.
-continue
-else
-  # Passes both tests.
-ac_preproc_ok=:
-break
-fi
-rm -f conftest.err conftest.i conftest.$ac_ext
+    found=ko
+    __PLUMED_CXX17_FILESYSTEM=no
+    if test "${libsearch}" = true ; then
+      testlibs="stdc++fs"
+    else
+      testlibs=""
+    fi
+    save_LIBS="$LIBS"
 
-done
-# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
-rm -f conftest.i conftest.err conftest.$ac_ext
-if $ac_preproc_ok; then :
-  break
-fi
-
-    done
-    ac_cv_prog_CXXCPP=$CXXCPP
+    # check if multiple libraries are required simultaneously
+    multiple="no"
+    if test "" = "true"; then
+      multiple="yes"
+      all_LIBS=""
+      for testlib in $testlibs;
+      do
+        all_LIBS="$all_LIBS -l$testlib"
+      done
+      testlibs=" " # to check only without libraries, and later with all together
+    fi
 
-fi
-  CXXCPP=$ac_cv_prog_CXXCPP
-else
-  ac_cv_prog_CXXCPP=$CXXCPP
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $CXXCPP" >&5
-$as_echo "$CXXCPP" >&6; }
-ac_preproc_ok=false
-for ac_cxx_preproc_warn_flag in '' yes
-do
-  # Use a header file that comes with gcc, so configuring glibc
-  # with a fresh cross-compiler works.
-  # Prefer <limits.h> to <assert.h> if __STDC__ is defined, since
-  # <limits.h> exists even on freestanding compilers.
-  # On the NeXT, cc -E runs the code through the compiler's parser,
-  # not just through cpp. "Syntax error" is here to catch this case.
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+    # check without libraries
+    { $as_echo "$as_me:${as_lineno-$LINENO}: checking filesystem library without extra libs" >&5
+$as_echo_n "checking filesystem library without extra libs... " >&6; }
+    cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
-#ifdef __STDC__
-# include <limits.h>
-#else
-# include <assert.h>
-#endif
-		     Syntax error
-_ACEOF
-if ac_fn_cxx_try_cpp "$LINENO"; then :
 
+#include <filesystem>
+#include <iostream>
+#include <string>
+
+int main(){
+  std::filesystem::path path;
+  for (auto const& dir_entry : std::filesystem::directory_iterator{"a"}) {
+    std::cout<<std::string(dir_entry.path().filename())<<"\n";
+  }
+  return 0;
+}
+
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+          { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
 else
-  # Broken: fails on valid input.
-continue
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
 fi
-rm -f conftest.err conftest.i conftest.$ac_ext
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
 
-  # OK, works on sane cases.  Now check whether nonexistent headers
-  # can be detected and how.
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+    if test "$found" = "ko" ; then
+      if test "$multiple" = "yes" ; then
+        { $as_echo "$as_me:${as_lineno-$LINENO}: checking filesystem library with $all_LIBS" >&5
+$as_echo_n "checking filesystem library with $all_LIBS... " >&6; }
+        LIBS="$all_LIBS $LIBS"
+        cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
-#include <ac_nonexistent.h>
+
+#include <filesystem>
+#include <iostream>
+#include <string>
+
+int main(){
+  std::filesystem::path path;
+  for (auto const& dir_entry : std::filesystem::directory_iterator{"a"}) {
+    std::cout<<std::string(dir_entry.path().filename())<<"\n";
+  }
+  return 0;
+}
+
 _ACEOF
-if ac_fn_cxx_try_cpp "$LINENO"; then :
-  # Broken: success on invalid input.
-continue
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+              { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
 else
-  # Passes both tests.
-ac_preproc_ok=:
-break
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
 fi
-rm -f conftest.err conftest.i conftest.$ac_ext
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+      else
+        for testlib in $testlibs
+        do
+          { $as_echo "$as_me:${as_lineno-$LINENO}: checking filesystem library with -l$testlib" >&5
+$as_echo_n "checking filesystem library with -l$testlib... " >&6; }
+          LIBS="-l$testlib $LIBS"
+          cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
 
-done
-# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
-rm -f conftest.i conftest.err conftest.$ac_ext
-if $ac_preproc_ok; then :
+#include <filesystem>
+#include <iostream>
+#include <string>
+
+int main(){
+  std::filesystem::path path;
+  for (auto const& dir_entry : std::filesystem::directory_iterator{"a"}) {
+    std::cout<<std::string(dir_entry.path().filename())<<"\n";
+  }
+  return 0;
+}
 
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+                { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
 else
-  { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
-$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
-as_fn_error $? "C++ preprocessor \"$CXXCPP\" fails sanity check
-See \`config.log' for more details" "$LINENO" 5; }
-fi
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
 
-ac_ext=cpp
-ac_cpp='$CXXCPP $CPPFLAGS'
-ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
-ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
-ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+          if test $found = ok ; then
+            break
+          fi
+          LIBS="$save_LIBS"
+        done
+      fi
+    fi
 
+    if test $found = ok ; then
+      $as_echo "#define __PLUMED_CXX17_FILESYSTEM 1" >>confdefs.h
 
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for grep that handles long lines and -e" >&5
-$as_echo_n "checking for grep that handles long lines and -e... " >&6; }
-if ${ac_cv_path_GREP+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  if test -z "$GREP"; then
-  ac_path_GREP_found=false
-  # Loop through the user's path and test for each of PROGNAME-LIST
-  as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
-for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin
-do
-  IFS=$as_save_IFS
-  test -z "$as_dir" && as_dir=.
-    for ac_prog in grep ggrep; do
-    for ac_exec_ext in '' $ac_executable_extensions; do
-      ac_path_GREP="$as_dir/$ac_prog$ac_exec_ext"
-      as_fn_executable_p "$ac_path_GREP" || continue
-# Check for GNU ac_path_GREP and select it if it is found.
-  # Check for GNU $ac_path_GREP
-case `"$ac_path_GREP" --version 2>&1` in
-*GNU*)
-  ac_cv_path_GREP="$ac_path_GREP" ac_path_GREP_found=:;;
-*)
-  ac_count=0
-  $as_echo_n 0123456789 >"conftest.in"
-  while :
-  do
-    cat "conftest.in" "conftest.in" >"conftest.tmp"
-    mv "conftest.tmp" "conftest.in"
-    cp "conftest.in" "conftest.nl"
-    $as_echo 'GREP' >> "conftest.nl"
-    "$ac_path_GREP" -e 'GREP$' -e '-(cannot match)-' < "conftest.nl" >"conftest.out" 2>/dev/null || break
-    diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break
-    as_fn_arith $ac_count + 1 && ac_count=$as_val
-    if test $ac_count -gt ${ac_path_GREP_max-0}; then
-      # Best one so far, save it but keep looking for a better one
-      ac_cv_path_GREP="$ac_path_GREP"
-      ac_path_GREP_max=$ac_count
+      __PLUMED_CXX17_FILESYSTEM=yes
+    else
+      { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_CXX17_FILESYSTEM" >&5
+$as_echo "$as_me: WARNING: cannot enable __PLUMED_CXX17_FILESYSTEM" >&2;}
+      LIBS="$save_LIBS"
     fi
-    # 10*(2^10) chars as input seems more than enough
-    test $ac_count -gt 10 && break
-  done
-  rm -f conftest.in conftest.tmp conftest.nl conftest.out;;
-esac
 
-      $ac_path_GREP_found && break 3
-    done
-  done
-  done
-IFS=$as_save_IFS
-  if test -z "$ac_cv_path_GREP"; then
-    as_fn_error $? "no acceptable grep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5
-  fi
-else
-  ac_cv_path_GREP=$GREP
+
+if test "$__PLUMED_CXX17_FILESYSTEM" != yes
+then
+  as_fn_error $? "C++17 filesystem library not supported, please check your compiler" "$LINENO" 5
 fi
 
+
+# Then check for blas. This is a bit complicated because we want to allow
+# either the version with underscore or the one without
+blas_found=
+lapack_found=
+
+# external lapack can only work with external blas
+# thus, if external blas are disabled also external lapack should be disabled
+if test "$external_blas" = false && test "$external_lapack" = true ; then
+  { $as_echo "$as_me:${as_lineno-$LINENO}: Internal blas can only be used with internal lapack" >&5
+$as_echo "$as_me: Internal blas can only be used with internal lapack" >&6;}
+  { $as_echo "$as_me:${as_lineno-$LINENO}: Will not search for external lapack" >&5
+$as_echo "$as_me: Will not search for external lapack" >&6;}
+  external_lapack=false
 fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_GREP" >&5
-$as_echo "$ac_cv_path_GREP" >&6; }
- GREP="$ac_cv_path_GREP"
 
+# first look for blas
+if test "$external_blas" = true ; then
+  { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether dgemv_ can be linked with no library" >&5
+$as_echo_n "checking whether dgemv_ can be linked with no library... " >&6; }
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+/* Override any GCC internal prototype to avoid an error.
+   Use char because int might match the return type of a GCC
+   builtin and then its argument prototype would still apply.  */
+#ifdef __cplusplus
+extern "C"
+#endif
+char dgemv_ ();
+int
+main ()
+{
+return dgemv_ ();
+  ;
+  return 0;
+}
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+
+    { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+    blas_found=underscore
 
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for egrep" >&5
-$as_echo_n "checking for egrep... " >&6; }
-if ${ac_cv_path_EGREP+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  if echo a | $GREP -E '(a|b)' >/dev/null 2>&1
-   then ac_cv_path_EGREP="$GREP -E"
-   else
-     if test -z "$EGREP"; then
-  ac_path_EGREP_found=false
-  # Loop through the user's path and test for each of PROGNAME-LIST
-  as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
-for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin
-do
-  IFS=$as_save_IFS
-  test -z "$as_dir" && as_dir=.
-    for ac_prog in egrep; do
-    for ac_exec_ext in '' $ac_executable_extensions; do
-      ac_path_EGREP="$as_dir/$ac_prog$ac_exec_ext"
-      as_fn_executable_p "$ac_path_EGREP" || continue
-# Check for GNU ac_path_EGREP and select it if it is found.
-  # Check for GNU $ac_path_EGREP
-case `"$ac_path_EGREP" --version 2>&1` in
-*GNU*)
-  ac_cv_path_EGREP="$ac_path_EGREP" ac_path_EGREP_found=:;;
-*)
-  ac_count=0
-  $as_echo_n 0123456789 >"conftest.in"
-  while :
-  do
-    cat "conftest.in" "conftest.in" >"conftest.tmp"
-    mv "conftest.tmp" "conftest.in"
-    cp "conftest.in" "conftest.nl"
-    $as_echo 'EGREP' >> "conftest.nl"
-    "$ac_path_EGREP" 'EGREP$' < "conftest.nl" >"conftest.out" 2>/dev/null || break
-    diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break
-    as_fn_arith $ac_count + 1 && ac_count=$as_val
-    if test $ac_count -gt ${ac_path_EGREP_max-0}; then
-      # Best one so far, save it but keep looking for a better one
-      ac_cv_path_EGREP="$ac_path_EGREP"
-      ac_path_EGREP_max=$ac_count
-    fi
-    # 10*(2^10) chars as input seems more than enough
-    test $ac_count -gt 10 && break
-  done
-  rm -f conftest.in conftest.tmp conftest.nl conftest.out;;
-esac
-
-      $ac_path_EGREP_found && break 3
-    done
-  done
-  done
-IFS=$as_save_IFS
-  if test -z "$ac_cv_path_EGREP"; then
-    as_fn_error $? "no acceptable egrep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5
-  fi
-else
-  ac_cv_path_EGREP=$EGREP
-fi
-
-   fi
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_EGREP" >&5
-$as_echo "$ac_cv_path_EGREP" >&6; }
- EGREP="$ac_cv_path_EGREP"
-
-
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5
-$as_echo_n "checking for ANSI C header files... " >&6; }
-if ${ac_cv_header_stdc+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-#include <stdlib.h>
-#include <stdarg.h>
-#include <string.h>
-#include <float.h>
-
-int
-main ()
-{
-
-  ;
-  return 0;
-}
-_ACEOF
-if ac_fn_cxx_try_compile "$LINENO"; then :
-  ac_cv_header_stdc=yes
-else
-  ac_cv_header_stdc=no
-fi
-rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
-
-if test $ac_cv_header_stdc = yes; then
-  # SunOS 4.x string.h does not declare mem*, contrary to ANSI.
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-#include <string.h>
-
-_ACEOF
-if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
-  $EGREP "memchr" >/dev/null 2>&1; then :
-
-else
-  ac_cv_header_stdc=no
-fi
-rm -f conftest*
-
-fi
-
-if test $ac_cv_header_stdc = yes; then
-  # ISC 2.0.2 stdlib.h does not declare free, contrary to ANSI.
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-#include <stdlib.h>
-
-_ACEOF
-if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
-  $EGREP "free" >/dev/null 2>&1; then :
-
-else
-  ac_cv_header_stdc=no
-fi
-rm -f conftest*
-
-fi
-
-if test $ac_cv_header_stdc = yes; then
-  # /bin/cc in Irix-4.0.5 gets non-ANSI ctype macros unless using -ansi.
-  if test "$cross_compiling" = yes; then :
-  :
-else
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-#include <ctype.h>
-#include <stdlib.h>
-#if ((' ' & 0x0FF) == 0x020)
-# define ISLOWER(c) ('a' <= (c) && (c) <= 'z')
-# define TOUPPER(c) (ISLOWER(c) ? 'A' + ((c) - 'a') : (c))
-#else
-# define ISLOWER(c) \
-		   (('a' <= (c) && (c) <= 'i') \
-		     || ('j' <= (c) && (c) <= 'r') \
-		     || ('s' <= (c) && (c) <= 'z'))
-# define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c))
-#endif
-
-#define XOR(e, f) (((e) && !(f)) || (!(e) && (f)))
-int
-main ()
-{
-  int i;
-  for (i = 0; i < 256; i++)
-    if (XOR (islower (i), ISLOWER (i))
-	|| toupper (i) != TOUPPER (i))
-      return 2;
-  return 0;
-}
-_ACEOF
-if ac_fn_cxx_try_run "$LINENO"; then :
-
-else
-  ac_cv_header_stdc=no
-fi
-rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \
-  conftest.$ac_objext conftest.beam conftest.$ac_ext
-fi
-
-fi
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_header_stdc" >&5
-$as_echo "$ac_cv_header_stdc" >&6; }
-if test $ac_cv_header_stdc = yes; then
-
-$as_echo "#define STDC_HEADERS 1" >>confdefs.h
-
-fi
-
-# On IRIX 5.3, sys/types and inttypes.h are conflicting.
-for ac_header in sys/types.h sys/stat.h stdlib.h string.h memory.h strings.h \
-		  inttypes.h stdint.h unistd.h
-do :
-  as_ac_Header=`$as_echo "ac_cv_header_$ac_header" | $as_tr_sh`
-ac_fn_cxx_check_header_compile "$LINENO" "$ac_header" "$as_ac_Header" "$ac_includes_default
-"
-if eval test \"x\$"$as_ac_Header"\" = x"yes"; then :
-  cat >>confdefs.h <<_ACEOF
-#define `$as_echo "HAVE_$ac_header" | $as_tr_cpp` 1
-_ACEOF
-
-fi
-
-done
-
-
-ac_fn_cxx_check_header_mongrel "$LINENO" "dirent.h" "ac_cv_header_dirent_h" "$ac_includes_default"
-if test "x$ac_cv_header_dirent_h" = xyes; then :
-
-else
-  as_fn_error $? "compulsory header not found" "$LINENO" 5
-fi
-
-
-ac_fn_cxx_check_func "$LINENO" "readdir" "ac_cv_func_readdir"
-if test "x$ac_cv_func_readdir" = xyes; then :
-
-else
-  as_fn_error $? "compulsory function not found" "$LINENO" 5
-fi
-
-
-# Then check for blas. This is a bit complicated because we want to allow
-# either the version with underscore or the one without
-blas_found=
-lapack_found=
-
-# external lapack can only work with external blas
-# thus, if external blas are disabled also external lapack should be disabled
-if test "$external_blas" = false && test "$external_lapack" = true ; then
-  { $as_echo "$as_me:${as_lineno-$LINENO}: Internal blas can only be used with internal lapack" >&5
-$as_echo "$as_me: Internal blas can only be used with internal lapack" >&6;}
-  { $as_echo "$as_me:${as_lineno-$LINENO}: Will not search for external lapack" >&5
-$as_echo "$as_me: Will not search for external lapack" >&6;}
-  external_lapack=false
-fi
-
-# first look for blas
-if test "$external_blas" = true ; then
-  { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether dgemv_ can be linked with no library" >&5
-$as_echo_n "checking whether dgemv_ can be linked with no library... " >&6; }
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char dgemv_ ();
-int
-main ()
-{
-return dgemv_ ();
-  ;
-  return 0;
-}
-_ACEOF
-if ac_fn_cxx_try_link "$LINENO"; then :
-
-    { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
-$as_echo "yes" >&6; }
-    blas_found=underscore
-
 else
 
     { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
@@ -6390,248 +5916,641 @@ done
 if eval \${$as_ac_Search+:} false; then :
 
 else
-  eval "$as_ac_Search=no"
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
+  eval "$as_ac_Search=no"
+fi
+rm conftest.$ac_ext
+LIBS=$ac_func_search_save_LIBS
+fi
+eval ac_res=\$$as_ac_Search
+	       { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
+$as_echo "$ac_res" >&6; }
+eval ac_res=\$$as_ac_Search
+if test "$ac_res" != no; then :
+  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
+  lapack_found=yes
+fi
+
+  else
+    as_ac_Search=`$as_echo "ac_cv_search_$search_for" | $as_tr_sh`
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing $search_for" >&5
+$as_echo_n "checking for library containing $search_for... " >&6; }
+if eval \${$as_ac_Search+:} false; then :
+  $as_echo_n "(cached) " >&6
+else
+  ac_func_search_save_LIBS=$LIBS
+cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+/* Override any GCC internal prototype to avoid an error.
+   Use char because int might match the return type of a GCC
+   builtin and then its argument prototype would still apply.  */
+#ifdef __cplusplus
+extern "C"
+#endif
+char $search_for ();
+int
+main ()
+{
+return $search_for ();
+  ;
+  return 0;
+}
+_ACEOF
+for ac_lib in '' ; do
+  if test -z "$ac_lib"; then
+    ac_res="none required"
+  else
+    ac_res=-l$ac_lib
+    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
+  fi
+  if ac_fn_cxx_try_link "$LINENO"; then :
+  eval "$as_ac_Search=\$ac_res"
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext
+  if eval \${$as_ac_Search+:} false; then :
+  break
+fi
+done
+if eval \${$as_ac_Search+:} false; then :
+
+else
+  eval "$as_ac_Search=no"
+fi
+rm conftest.$ac_ext
+LIBS=$ac_func_search_save_LIBS
+fi
+eval ac_res=\$$as_ac_Search
+	       { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
+$as_echo "$ac_res" >&6; }
+eval ac_res=\$$as_ac_Search
+if test "$ac_res" != no; then :
+  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
+  lapack_found=yes
+fi
+
+  fi
+
+fi
+
+# if not found, then use internal lapack with external blas
+if test -z "$lapack_found" ; then
+{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using internal lapack, could be inefficient" >&5
+$as_echo "$as_me: WARNING: using internal lapack, could be inefficient" >&2;}
+else
+$as_echo "#define __PLUMED_HAS_EXTERNAL_LAPACK 1" >>confdefs.h
+
+fi
+
+fi
+
+# in case external blas have been found, take note of their underscoring
+# notice that this applies also when external blas are used with internal lapack
+# in the latter case, also (internal) lapack names will be underscored consistently
+if test "$blas_found" = nounderscore
+then
+  $as_echo "#define F77_NO_UNDERSCORE 1" >>confdefs.h
+
+fi
+
+if test -n "$blas_found" ; then
+
+
+
+
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether sdot returns float" >&5
+$as_echo_n "checking whether sdot returns float... " >&6; }
+if test "$cross_compiling" = yes; then :
+   { $as_echo "$as_me:${as_lineno-$LINENO}: result: not checked (cross compiling)" >&5
+$as_echo "not checked (cross compiling)" >&6; }
+
+else
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+#if ! defined(F77_NO_UNDERSCORE)
+#define sdot sdot_
+#endif
+extern "C"{
+float sdot(int *n, float *dx, int *incx, float *dy, int *incy);
+}
+
+int main(){
+  int size=5;
+// notice that [] is required to cheat autoconf
+  float af[5],bf[5];
+  for(unsigned i=0;i<size;i++){
+    af[i]=size;
+    bf[i]=size-i;
+  }
+  int inca=1;
+  int incb=1;
+  float f=sdot(&size,af,&inca,bf,&incb)-75;
+  if(f*f<1e-10) return 0;
+  else return 1;
+}
+
+_ACEOF
+if ac_fn_cxx_try_run "$LINENO"; then :
+   sdot_returns_float=yes ; { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+   sdot_returns_float=no ;  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+fi
+rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \
+  conftest.$ac_objext conftest.beam conftest.$ac_ext
+fi
+
+
+if test "$sdot_returns_float" = no ;
+then
+
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether sdot returns double" >&5
+$as_echo_n "checking whether sdot returns double... " >&6; }
+if test "$cross_compiling" = yes; then :
+   { $as_echo "$as_me:${as_lineno-$LINENO}: result: not checked (cross compiling)" >&5
+$as_echo "not checked (cross compiling)" >&6; }
+
+else
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+#if ! defined(F77_NO_UNDERSCORE)
+#define sdot sdot_
+#endif
+extern "C"{
+double sdot(int *n, float *dx, int *incx, float *dy, int *incy);
+}
+
+int main(){
+  int size=5;
+// notice that [] is required to cheat autoconf
+  float af[5],bf[5];
+  for(unsigned i=0;i<size;i++){
+    af[i]=size;
+    bf[i]=size-i;
+  }
+  int inca=1;
+  int incb=1;
+  double f=sdot(&size,af,&inca,bf,&incb)-75;
+  if(f*f<1e-10) return 0;
+  else return 1;
+}
+
+_ACEOF
+if ac_fn_cxx_try_run "$LINENO"; then :
+   sdot_returns_double=yes ; { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+   sdot_returns_double=no ;  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+fi
+rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \
+  conftest.$ac_objext conftest.beam conftest.$ac_ext
+fi
+
+
+fi
+
+if test "$sdot_returns_double" = yes ; then
+  { $as_echo "$as_me:${as_lineno-$LINENO}: Setting workaround for blas float functions returning double" >&5
+$as_echo "$as_me: Setting workaround for blas float functions returning double" >&6;}
+  $as_echo "#define __PLUMED_BLAS_RETURNS_FLOAT double" >>confdefs.h
+
+  if test -n "$lapack_found" ; then
+    { $as_echo "$as_me:${as_lineno-$LINENO}: Setting workaround for lapack float functions returning double" >&5
+$as_echo "$as_me: Setting workaround for lapack float functions returning double" >&6;}
+    $as_echo "#define __PLUMED_LAPACK_RETURNS_FLOAT double" >>confdefs.h
+
+  fi
+else if test "$sdot_returns_float" = no && test "$sdot_returns_double" = no ;
+then
+  { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: There is a problem with your blas implementation" >&5
+$as_echo "$as_me: WARNING: There is a problem with your blas implementation" >&2;}
+fi
+
+fi
+
+fi
+
+#### End of compulsory libraries ####
+
+#### Optional libraries ####
+{ $as_echo "$as_me:${as_lineno-$LINENO}: Now we will check for optional headers and libraries" >&5
+$as_echo "$as_me: Now we will check for optional headers and libraries" >&6;}
+
+#############################################################
+# I add the possibility to completely remove molfile_plugins
+# I would like to be 100% that the molfile module compiles
+# correctly on all machines
+# In case of problem, it is sufficient to configure with
+# ./configure --disable-molfile-plugins
+# GB
+#############################################################
+
+if test $molfile_plugins = true ; then
+
+# Check for molfile_plugins and use internal fallback if not found. TG
+
+# We always have molfile, now
+$as_echo "#define __PLUMED_HAS_MOLFILE_PLUGINS 1" >>confdefs.h
+
+
+  if test "$external_molfile_plugins" = true ; then
+    ac_ext=cpp
+ac_cpp='$CXXCPP $CPPFLAGS'
+ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
+ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
+ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C++ preprocessor" >&5
+$as_echo_n "checking how to run the C++ preprocessor... " >&6; }
+if test -z "$CXXCPP"; then
+  if ${ac_cv_prog_CXXCPP+:} false; then :
+  $as_echo_n "(cached) " >&6
+else
+      # Double quotes because CXXCPP needs to be expanded
+    for CXXCPP in "$CXX -E" "/lib/cpp"
+    do
+      ac_preproc_ok=false
+for ac_cxx_preproc_warn_flag in '' yes
+do
+  # Use a header file that comes with gcc, so configuring glibc
+  # with a fresh cross-compiler works.
+  # Prefer <limits.h> to <assert.h> if __STDC__ is defined, since
+  # <limits.h> exists even on freestanding compilers.
+  # On the NeXT, cc -E runs the code through the compiler's parser,
+  # not just through cpp. "Syntax error" is here to catch this case.
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+#ifdef __STDC__
+# include <limits.h>
+#else
+# include <assert.h>
+#endif
+		     Syntax error
+_ACEOF
+if ac_fn_cxx_try_cpp "$LINENO"; then :
+
+else
+  # Broken: fails on valid input.
+continue
+fi
+rm -f conftest.err conftest.i conftest.$ac_ext
+
+  # OK, works on sane cases.  Now check whether nonexistent headers
+  # can be detected and how.
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+#include <ac_nonexistent.h>
+_ACEOF
+if ac_fn_cxx_try_cpp "$LINENO"; then :
+  # Broken: success on invalid input.
+continue
+else
+  # Passes both tests.
+ac_preproc_ok=:
+break
+fi
+rm -f conftest.err conftest.i conftest.$ac_ext
+
+done
+# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
+rm -f conftest.i conftest.err conftest.$ac_ext
+if $ac_preproc_ok; then :
+  break
+fi
+
+    done
+    ac_cv_prog_CXXCPP=$CXXCPP
+
+fi
+  CXXCPP=$ac_cv_prog_CXXCPP
+else
+  ac_cv_prog_CXXCPP=$CXXCPP
+fi
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $CXXCPP" >&5
+$as_echo "$CXXCPP" >&6; }
+ac_preproc_ok=false
+for ac_cxx_preproc_warn_flag in '' yes
+do
+  # Use a header file that comes with gcc, so configuring glibc
+  # with a fresh cross-compiler works.
+  # Prefer <limits.h> to <assert.h> if __STDC__ is defined, since
+  # <limits.h> exists even on freestanding compilers.
+  # On the NeXT, cc -E runs the code through the compiler's parser,
+  # not just through cpp. "Syntax error" is here to catch this case.
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+#ifdef __STDC__
+# include <limits.h>
+#else
+# include <assert.h>
+#endif
+		     Syntax error
+_ACEOF
+if ac_fn_cxx_try_cpp "$LINENO"; then :
+
+else
+  # Broken: fails on valid input.
+continue
+fi
+rm -f conftest.err conftest.i conftest.$ac_ext
+
+  # OK, works on sane cases.  Now check whether nonexistent headers
+  # can be detected and how.
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+#include <ac_nonexistent.h>
+_ACEOF
+if ac_fn_cxx_try_cpp "$LINENO"; then :
+  # Broken: success on invalid input.
+continue
+else
+  # Passes both tests.
+ac_preproc_ok=:
+break
+fi
+rm -f conftest.err conftest.i conftest.$ac_ext
+
+done
+# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
+rm -f conftest.i conftest.err conftest.$ac_ext
+if $ac_preproc_ok; then :
+
+else
+  { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
+$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
+as_fn_error $? "C++ preprocessor \"$CXXCPP\" fails sanity check
+See \`config.log' for more details" "$LINENO" 5; }
+fi
+
+ac_ext=cpp
+ac_cpp='$CXXCPP $CPPFLAGS'
+ac_compile='$CXX -c $CXXFLAGS $CPPFLAGS conftest.$ac_ext >&5'
+ac_link='$CXX -o conftest$ac_exeext $CXXFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
+ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
+
+
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for grep that handles long lines and -e" >&5
+$as_echo_n "checking for grep that handles long lines and -e... " >&6; }
+if ${ac_cv_path_GREP+:} false; then :
+  $as_echo_n "(cached) " >&6
+else
+  if test -z "$GREP"; then
+  ac_path_GREP_found=false
+  # Loop through the user's path and test for each of PROGNAME-LIST
+  as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
+for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin
+do
+  IFS=$as_save_IFS
+  test -z "$as_dir" && as_dir=.
+    for ac_prog in grep ggrep; do
+    for ac_exec_ext in '' $ac_executable_extensions; do
+      ac_path_GREP="$as_dir/$ac_prog$ac_exec_ext"
+      as_fn_executable_p "$ac_path_GREP" || continue
+# Check for GNU ac_path_GREP and select it if it is found.
+  # Check for GNU $ac_path_GREP
+case `"$ac_path_GREP" --version 2>&1` in
+*GNU*)
+  ac_cv_path_GREP="$ac_path_GREP" ac_path_GREP_found=:;;
+*)
+  ac_count=0
+  $as_echo_n 0123456789 >"conftest.in"
+  while :
+  do
+    cat "conftest.in" "conftest.in" >"conftest.tmp"
+    mv "conftest.tmp" "conftest.in"
+    cp "conftest.in" "conftest.nl"
+    $as_echo 'GREP' >> "conftest.nl"
+    "$ac_path_GREP" -e 'GREP$' -e '-(cannot match)-' < "conftest.nl" >"conftest.out" 2>/dev/null || break
+    diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break
+    as_fn_arith $ac_count + 1 && ac_count=$as_val
+    if test $ac_count -gt ${ac_path_GREP_max-0}; then
+      # Best one so far, save it but keep looking for a better one
+      ac_cv_path_GREP="$ac_path_GREP"
+      ac_path_GREP_max=$ac_count
+    fi
+    # 10*(2^10) chars as input seems more than enough
+    test $ac_count -gt 10 && break
+  done
+  rm -f conftest.in conftest.tmp conftest.nl conftest.out;;
+esac
+
+      $ac_path_GREP_found && break 3
+    done
+  done
+  done
+IFS=$as_save_IFS
+  if test -z "$ac_cv_path_GREP"; then
+    as_fn_error $? "no acceptable grep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5
+  fi
+else
+  ac_cv_path_GREP=$GREP
+fi
+
+fi
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_GREP" >&5
+$as_echo "$ac_cv_path_GREP" >&6; }
+ GREP="$ac_cv_path_GREP"
+
+
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for egrep" >&5
+$as_echo_n "checking for egrep... " >&6; }
+if ${ac_cv_path_EGREP+:} false; then :
+  $as_echo_n "(cached) " >&6
+else
+  if echo a | $GREP -E '(a|b)' >/dev/null 2>&1
+   then ac_cv_path_EGREP="$GREP -E"
+   else
+     if test -z "$EGREP"; then
+  ac_path_EGREP_found=false
+  # Loop through the user's path and test for each of PROGNAME-LIST
+  as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
+for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin
+do
+  IFS=$as_save_IFS
+  test -z "$as_dir" && as_dir=.
+    for ac_prog in egrep; do
+    for ac_exec_ext in '' $ac_executable_extensions; do
+      ac_path_EGREP="$as_dir/$ac_prog$ac_exec_ext"
+      as_fn_executable_p "$ac_path_EGREP" || continue
+# Check for GNU ac_path_EGREP and select it if it is found.
+  # Check for GNU $ac_path_EGREP
+case `"$ac_path_EGREP" --version 2>&1` in
+*GNU*)
+  ac_cv_path_EGREP="$ac_path_EGREP" ac_path_EGREP_found=:;;
+*)
+  ac_count=0
+  $as_echo_n 0123456789 >"conftest.in"
+  while :
+  do
+    cat "conftest.in" "conftest.in" >"conftest.tmp"
+    mv "conftest.tmp" "conftest.in"
+    cp "conftest.in" "conftest.nl"
+    $as_echo 'EGREP' >> "conftest.nl"
+    "$ac_path_EGREP" 'EGREP$' < "conftest.nl" >"conftest.out" 2>/dev/null || break
+    diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break
+    as_fn_arith $ac_count + 1 && ac_count=$as_val
+    if test $ac_count -gt ${ac_path_EGREP_max-0}; then
+      # Best one so far, save it but keep looking for a better one
+      ac_cv_path_EGREP="$ac_path_EGREP"
+      ac_path_EGREP_max=$ac_count
+    fi
+    # 10*(2^10) chars as input seems more than enough
+    test $ac_count -gt 10 && break
+  done
+  rm -f conftest.in conftest.tmp conftest.nl conftest.out;;
+esac
+
+      $ac_path_EGREP_found && break 3
+    done
+  done
+  done
+IFS=$as_save_IFS
+  if test -z "$ac_cv_path_EGREP"; then
+    as_fn_error $? "no acceptable egrep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5
+  fi
+else
+  ac_cv_path_EGREP=$EGREP
 fi
-eval ac_res=\$$as_ac_Search
-	       { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
-$as_echo "$ac_res" >&6; }
-eval ac_res=\$$as_ac_Search
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  lapack_found=yes
+
+   fi
 fi
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_EGREP" >&5
+$as_echo "$ac_cv_path_EGREP" >&6; }
+ EGREP="$ac_cv_path_EGREP"
 
-  else
-    as_ac_Search=`$as_echo "ac_cv_search_$search_for" | $as_tr_sh`
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing $search_for" >&5
-$as_echo_n "checking for library containing $search_for... " >&6; }
-if eval \${$as_ac_Search+:} false; then :
+
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5
+$as_echo_n "checking for ANSI C header files... " >&6; }
+if ${ac_cv_header_stdc+:} false; then :
   $as_echo_n "(cached) " >&6
 else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
+#include <stdlib.h>
+#include <stdarg.h>
+#include <string.h>
+#include <float.h>
 
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char $search_for ();
 int
 main ()
 {
-return $search_for ();
+
   ;
   return 0;
 }
 _ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  eval "$as_ac_Search=\$ac_res"
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if eval \${$as_ac_Search+:} false; then :
-  break
-fi
-done
-if eval \${$as_ac_Search+:} false; then :
-
+if ac_fn_cxx_try_compile "$LINENO"; then :
+  ac_cv_header_stdc=yes
 else
-  eval "$as_ac_Search=no"
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-eval ac_res=\$$as_ac_Search
-	       { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
-$as_echo "$ac_res" >&6; }
-eval ac_res=\$$as_ac_Search
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  lapack_found=yes
+  ac_cv_header_stdc=no
 fi
+rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
 
-  fi
+if test $ac_cv_header_stdc = yes; then
+  # SunOS 4.x string.h does not declare mem*, contrary to ANSI.
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+#include <string.h>
 
-fi
+_ACEOF
+if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
+  $EGREP "memchr" >/dev/null 2>&1; then :
 
-# if not found, then use internal lapack with external blas
-if test -z "$lapack_found" ; then
-{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using internal lapack, could be inefficient" >&5
-$as_echo "$as_me: WARNING: using internal lapack, could be inefficient" >&2;}
 else
-$as_echo "#define __PLUMED_HAS_EXTERNAL_LAPACK 1" >>confdefs.h
-
-fi
-
+  ac_cv_header_stdc=no
 fi
-
-# in case external blas have been found, take note of their underscoring
-# notice that this applies also when external blas are used with internal lapack
-# in the latter case, also (internal) lapack names will be underscored consistently
-if test "$blas_found" = nounderscore
-then
-  $as_echo "#define F77_NO_UNDERSCORE 1" >>confdefs.h
+rm -f conftest*
 
 fi
 
-if test -n "$blas_found" ; then
-
-
-
-
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether sdot returns float" >&5
-$as_echo_n "checking whether sdot returns float... " >&6; }
-if test "$cross_compiling" = yes; then :
-   { $as_echo "$as_me:${as_lineno-$LINENO}: result: not checked (cross compiling)" >&5
-$as_echo "not checked (cross compiling)" >&6; }
-
-else
+if test $ac_cv_header_stdc = yes; then
+  # ISC 2.0.2 stdlib.h does not declare free, contrary to ANSI.
   cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
-
-#if ! defined(F77_NO_UNDERSCORE)
-#define sdot sdot_
-#endif
-extern "C"{
-float sdot(int *n, float *dx, int *incx, float *dy, int *incy);
-}
-
-int main(){
-  int size=5;
-// notice that [] is required to cheat autoconf
-  float af[5],bf[5];
-  for(unsigned i=0;i<size;i++){
-    af[i]=size;
-    bf[i]=size-i;
-  }
-  int inca=1;
-  int incb=1;
-  float f=sdot(&size,af,&inca,bf,&incb)-75;
-  if(f*f<1e-10) return 0;
-  else return 1;
-}
+#include <stdlib.h>
 
 _ACEOF
-if ac_fn_cxx_try_run "$LINENO"; then :
-   sdot_returns_float=yes ; { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
-$as_echo "yes" >&6; }
+if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
+  $EGREP "free" >/dev/null 2>&1; then :
+
 else
-   sdot_returns_float=no ;  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
-$as_echo "no" >&6; }
-fi
-rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \
-  conftest.$ac_objext conftest.beam conftest.$ac_ext
+  ac_cv_header_stdc=no
 fi
+rm -f conftest*
 
+fi
 
-if test "$sdot_returns_float" = no ;
-then
-
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether sdot returns double" >&5
-$as_echo_n "checking whether sdot returns double... " >&6; }
-if test "$cross_compiling" = yes; then :
-   { $as_echo "$as_me:${as_lineno-$LINENO}: result: not checked (cross compiling)" >&5
-$as_echo "not checked (cross compiling)" >&6; }
-
+if test $ac_cv_header_stdc = yes; then
+  # /bin/cc in Irix-4.0.5 gets non-ANSI ctype macros unless using -ansi.
+  if test "$cross_compiling" = yes; then :
+  :
 else
   cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
-
-#if ! defined(F77_NO_UNDERSCORE)
-#define sdot sdot_
+#include <ctype.h>
+#include <stdlib.h>
+#if ((' ' & 0x0FF) == 0x020)
+# define ISLOWER(c) ('a' <= (c) && (c) <= 'z')
+# define TOUPPER(c) (ISLOWER(c) ? 'A' + ((c) - 'a') : (c))
+#else
+# define ISLOWER(c) \
+		   (('a' <= (c) && (c) <= 'i') \
+		     || ('j' <= (c) && (c) <= 'r') \
+		     || ('s' <= (c) && (c) <= 'z'))
+# define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c))
 #endif
-extern "C"{
-double sdot(int *n, float *dx, int *incx, float *dy, int *incy);
-}
 
-int main(){
-  int size=5;
-// notice that [] is required to cheat autoconf
-  float af[5],bf[5];
-  for(unsigned i=0;i<size;i++){
-    af[i]=size;
-    bf[i]=size-i;
-  }
-  int inca=1;
-  int incb=1;
-  double f=sdot(&size,af,&inca,bf,&incb)-75;
-  if(f*f<1e-10) return 0;
-  else return 1;
+#define XOR(e, f) (((e) && !(f)) || (!(e) && (f)))
+int
+main ()
+{
+  int i;
+  for (i = 0; i < 256; i++)
+    if (XOR (islower (i), ISLOWER (i))
+	|| toupper (i) != TOUPPER (i))
+      return 2;
+  return 0;
 }
-
 _ACEOF
 if ac_fn_cxx_try_run "$LINENO"; then :
-   sdot_returns_double=yes ; { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
-$as_echo "yes" >&6; }
+
 else
-   sdot_returns_double=no ;  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
-$as_echo "no" >&6; }
+  ac_cv_header_stdc=no
 fi
 rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \
   conftest.$ac_objext conftest.beam conftest.$ac_ext
 fi
 
-
-fi
-
-if test "$sdot_returns_double" = yes ; then
-  { $as_echo "$as_me:${as_lineno-$LINENO}: Setting workaround for blas float functions returning double" >&5
-$as_echo "$as_me: Setting workaround for blas float functions returning double" >&6;}
-  $as_echo "#define __PLUMED_BLAS_RETURNS_FLOAT double" >>confdefs.h
-
-  if test -n "$lapack_found" ; then
-    { $as_echo "$as_me:${as_lineno-$LINENO}: Setting workaround for lapack float functions returning double" >&5
-$as_echo "$as_me: Setting workaround for lapack float functions returning double" >&6;}
-    $as_echo "#define __PLUMED_LAPACK_RETURNS_FLOAT double" >>confdefs.h
-
-  fi
-else if test "$sdot_returns_float" = no && test "$sdot_returns_double" = no ;
-then
-  { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: There is a problem with your blas implementation" >&5
-$as_echo "$as_me: WARNING: There is a problem with your blas implementation" >&2;}
-fi
-
 fi
-
 fi
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_header_stdc" >&5
+$as_echo "$ac_cv_header_stdc" >&6; }
+if test $ac_cv_header_stdc = yes; then
 
-#### End of compulsory libraries ####
-
-#### Optional libraries ####
-{ $as_echo "$as_me:${as_lineno-$LINENO}: Now we will check for optional headers and libraries" >&5
-$as_echo "$as_me: Now we will check for optional headers and libraries" >&6;}
-
-#############################################################
-# I add the possibility to completely remove molfile_plugins
-# I would like to be 100% that the molfile module compiles
-# correctly on all machines
-# In case of problem, it is sufficient to configure with
-# ./configure --disable-molfile-plugins
-# GB
-#############################################################
-
-if test $molfile_plugins = true ; then
+$as_echo "#define STDC_HEADERS 1" >>confdefs.h
 
-# Check for molfile_plugins and use internal fallback if not found. TG
+fi
 
-# We always have molfile, now
-$as_echo "#define __PLUMED_HAS_MOLFILE_PLUGINS 1" >>confdefs.h
+# On IRIX 5.3, sys/types and inttypes.h are conflicting.
+for ac_header in sys/types.h sys/stat.h stdlib.h string.h memory.h strings.h \
+		  inttypes.h stdint.h unistd.h
+do :
+  as_ac_Header=`$as_echo "ac_cv_header_$ac_header" | $as_tr_sh`
+ac_fn_cxx_check_header_compile "$LINENO" "$ac_header" "$as_ac_Header" "$ac_includes_default
+"
+if eval test \"x\$"$as_ac_Header"\" = x"yes"; then :
+  cat >>confdefs.h <<_ACEOF
+#define `$as_echo "HAVE_$ac_header" | $as_tr_cpp` 1
+_ACEOF
+
+fi
+
+done
 
 
-  if test "$external_molfile_plugins" = true ; then
 
     found=ko
     __PLUMED_HAS_EXTERNAL_MOLFILE_PLUGINS=no
@@ -7033,336 +6952,59 @@ $as_echo "$ac_cv_prog_cxx_openmp" >&6; }
       *)
 	OPENMP_CXXFLAGS=$ac_cv_prog_cxx_openmp ;;
     esac
-  fi
-
-
-
-if test $asmjit = true ; then
-  { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether architecture is X86/X64" >&5
-$as_echo_n "checking whether architecture is X86/X64... " >&6; }
-  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-#if !(defined(_M_IX86 ) || defined(__X86__ ) || defined(__i386  ) || \
-      defined(__IA32__) || defined(__I86__ ) || defined(__i386__) || \
-      defined(__i486__) || defined(__i586__) || defined(__i686__) || \
-      defined(_M_X64  ) || defined(__x86_64) || defined(__x86_64__) || \
-      defined(_M_AMD64) || defined(__amd64 ) || defined(__amd64__ ))
-this_is_not_x86_x64
-#endif
-
-int
-main ()
-{
-
-  ;
-  return 0;
-}
-_ACEOF
-if ac_fn_cxx_try_compile "$LINENO"; then :
-  { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
-$as_echo "yes" >&6; };
-  x86_x64=true
-else
-  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
-$as_echo "no" >&6; } ;
-  x86_x64=false
-fi
-rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
-fi
-
-if test $asmjit = true && test $x86_x64 = false ; then
-  { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: asmjit does not support this architecture, it will be disabled" >&5
-$as_echo "$as_me: WARNING: asmjit does not support this architecture, it will be disabled" >&2;}
-  asmjit=false
-fi
-
-if test $asmjit = true ; then
-  found=ko
-# asmjit calls clock_gettime and thus should be linked to rt on Linux
-  if test `(uname)` = Linux ; then
-
-  if test "${libsearch}" = true ; then
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing clock_gettime" >&5
-$as_echo_n "checking for library containing clock_gettime... " >&6; }
-if ${ac_cv_search_clock_gettime+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char clock_gettime ();
-int
-main ()
-{
-return clock_gettime ();
-  ;
-  return 0;
-}
-_ACEOF
-for ac_lib in '' rt; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_clock_gettime=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_clock_gettime+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_clock_gettime+:} false; then :
-
-else
-  ac_cv_search_clock_gettime=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_clock_gettime" >&5
-$as_echo "$ac_cv_search_clock_gettime" >&6; }
-ac_res=$ac_cv_search_clock_gettime
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
-fi
-
-  else
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing clock_gettime" >&5
-$as_echo_n "checking for library containing clock_gettime... " >&6; }
-if ${ac_cv_search_clock_gettime+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char clock_gettime ();
-int
-main ()
-{
-return clock_gettime ();
-  ;
-  return 0;
-}
-_ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_clock_gettime=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_clock_gettime+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_clock_gettime+:} false; then :
-
-else
-  ac_cv_search_clock_gettime=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_clock_gettime" >&5
-$as_echo "$ac_cv_search_clock_gettime" >&6; }
-ac_res=$ac_cv_search_clock_gettime
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
-fi
-
-  fi
-
-  else
-    found=ok
-  fi
-  if test "$found" = ok ; then
-    { $as_echo "$as_me:${as_lineno-$LINENO}: Enabling embedded asmjit" >&5
-$as_echo "$as_me: Enabling embedded asmjit" >&6;}
-    $as_echo "#define __PLUMED_HAS_ASMJIT 1" >>confdefs.h
-
-  else
-    { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot link clock_gettime on this Linux, asmjit will not be enabled" >&5
-$as_echo "$as_me: WARNING: cannot link clock_gettime on this Linux, asmjit will not be enabled" >&2;}
-  fi
-fi
-
-
-if test $readdir_r = true ; then
-
-    found=ko
-    __PLUMED_HAS_READDIR_R=no
-    ac_fn_cxx_check_header_mongrel "$LINENO" "dirent.h" "ac_cv_header_dirent_h" "$ac_includes_default"
-if test "x$ac_cv_header_dirent_h" = xyes; then :
-
-
-  if test "${libsearch}" = true ; then
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing readdir_r" >&5
-$as_echo_n "checking for library containing readdir_r... " >&6; }
-if ${ac_cv_search_readdir_r+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char readdir_r ();
-int
-main ()
-{
-return readdir_r ();
-  ;
-  return 0;
-}
-_ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_readdir_r=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_readdir_r+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_readdir_r+:} false; then :
-
-else
-  ac_cv_search_readdir_r=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_readdir_r" >&5
-$as_echo "$ac_cv_search_readdir_r" >&6; }
-ac_res=$ac_cv_search_readdir_r
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
-fi
-
-  else
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing readdir_r" >&5
-$as_echo_n "checking for library containing readdir_r... " >&6; }
-if ${ac_cv_search_readdir_r+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+  fi
+
+
+
+if test $asmjit = true ; then
+  { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether architecture is X86/X64" >&5
+$as_echo_n "checking whether architecture is X86/X64... " >&6; }
+  cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
 
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
+#if !(defined(_M_IX86 ) || defined(__X86__ ) || defined(__i386  ) || \
+      defined(__IA32__) || defined(__I86__ ) || defined(__i386__) || \
+      defined(__i486__) || defined(__i586__) || defined(__i686__) || \
+      defined(_M_X64  ) || defined(__x86_64) || defined(__x86_64__) || \
+      defined(_M_AMD64) || defined(__amd64 ) || defined(__amd64__ ))
+this_is_not_x86_x64
 #endif
-char readdir_r ();
+
 int
 main ()
 {
-return readdir_r ();
+
   ;
   return 0;
 }
 _ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_readdir_r=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_readdir_r+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_readdir_r+:} false; then :
-
+if ac_fn_cxx_try_compile "$LINENO"; then :
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; };
+  x86_x64=true
 else
-  ac_cv_search_readdir_r=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_readdir_r" >&5
-$as_echo "$ac_cv_search_readdir_r" >&6; }
-ac_res=$ac_cv_search_readdir_r
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; } ;
+  x86_x64=false
 fi
-
-  fi
-
-
+rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
 fi
 
-
-    if test $found = ok ; then
-       $as_echo "#define __PLUMED_HAS_READDIR_R 1" >>confdefs.h
-
-       __PLUMED_HAS_READDIR_R=yes
-    else
-       { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_READDIR_R" >&5
-$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_READDIR_R" >&2;}
-    fi
-
+if test $asmjit = true && test $x86_x64 = false ; then
+  { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: asmjit does not support this architecture, it will be disabled" >&5
+$as_echo "$as_me: WARNING: asmjit does not support this architecture, it will be disabled" >&2;}
+  asmjit=false
 fi
-if test $cregex = true ; then
-
-    found=ko
-    __PLUMED_HAS_CREGEX=no
-    ac_fn_cxx_check_header_mongrel "$LINENO" "regex.h" "ac_cv_header_regex_h" "$ac_includes_default"
-if test "x$ac_cv_header_regex_h" = xyes; then :
 
+if test $asmjit = true ; then
+  found=ko
+# asmjit calls clock_gettime and thus should be linked to rt on Linux
+  if test `(uname)` = Linux ; then
 
   if test "${libsearch}" = true ; then
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing regcomp" >&5
-$as_echo_n "checking for library containing regcomp... " >&6; }
-if ${ac_cv_search_regcomp+:} false; then :
+    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing clock_gettime" >&5
+$as_echo_n "checking for library containing clock_gettime... " >&6; }
+if ${ac_cv_search_clock_gettime+:} false; then :
   $as_echo_n "(cached) " >&6
 else
   ac_func_search_save_LIBS=$LIBS
@@ -7375,16 +7017,16 @@ cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 #ifdef __cplusplus
 extern "C"
 #endif
-char regcomp ();
+char clock_gettime ();
 int
 main ()
 {
-return regcomp ();
+return clock_gettime ();
   ;
   return 0;
 }
 _ACEOF
-for ac_lib in '' ; do
+for ac_lib in '' rt; do
   if test -z "$ac_lib"; then
     ac_res="none required"
   else
@@ -7392,34 +7034,34 @@ for ac_lib in '' ; do
     LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
   fi
   if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_regcomp=$ac_res
+  ac_cv_search_clock_gettime=$ac_res
 fi
 rm -f core conftest.err conftest.$ac_objext \
     conftest$ac_exeext
-  if ${ac_cv_search_regcomp+:} false; then :
+  if ${ac_cv_search_clock_gettime+:} false; then :
   break
 fi
 done
-if ${ac_cv_search_regcomp+:} false; then :
+if ${ac_cv_search_clock_gettime+:} false; then :
 
 else
-  ac_cv_search_regcomp=no
+  ac_cv_search_clock_gettime=no
 fi
 rm conftest.$ac_ext
 LIBS=$ac_func_search_save_LIBS
 fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_regcomp" >&5
-$as_echo "$ac_cv_search_regcomp" >&6; }
-ac_res=$ac_cv_search_regcomp
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_clock_gettime" >&5
+$as_echo "$ac_cv_search_clock_gettime" >&6; }
+ac_res=$ac_cv_search_clock_gettime
 if test "$ac_res" != no; then :
   test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
   found=ok
 fi
 
   else
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing regcomp" >&5
-$as_echo_n "checking for library containing regcomp... " >&6; }
-if ${ac_cv_search_regcomp+:} false; then :
+    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing clock_gettime" >&5
+$as_echo_n "checking for library containing clock_gettime... " >&6; }
+if ${ac_cv_search_clock_gettime+:} false; then :
   $as_echo_n "(cached) " >&6
 else
   ac_func_search_save_LIBS=$LIBS
@@ -7432,11 +7074,11 @@ cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 #ifdef __cplusplus
 extern "C"
 #endif
-char regcomp ();
+char clock_gettime ();
 int
 main ()
 {
-return regcomp ();
+return clock_gettime ();
   ;
   return 0;
 }
@@ -7449,25 +7091,25 @@ for ac_lib in '' ; do
     LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
   fi
   if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_regcomp=$ac_res
+  ac_cv_search_clock_gettime=$ac_res
 fi
 rm -f core conftest.err conftest.$ac_objext \
     conftest$ac_exeext
-  if ${ac_cv_search_regcomp+:} false; then :
+  if ${ac_cv_search_clock_gettime+:} false; then :
   break
 fi
 done
-if ${ac_cv_search_regcomp+:} false; then :
+if ${ac_cv_search_clock_gettime+:} false; then :
 
 else
-  ac_cv_search_regcomp=no
+  ac_cv_search_clock_gettime=no
 fi
 rm conftest.$ac_ext
 LIBS=$ac_func_search_save_LIBS
 fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_regcomp" >&5
-$as_echo "$ac_cv_search_regcomp" >&6; }
-ac_res=$ac_cv_search_regcomp
+{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_clock_gettime" >&5
+$as_echo "$ac_cv_search_clock_gettime" >&6; }
+ac_res=$ac_cv_search_clock_gettime
 if test "$ac_res" != no; then :
   test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
   found=ok
@@ -7475,20 +7117,20 @@ fi
 
   fi
 
+  else
+    found=ok
+  fi
+  if test "$found" = ok ; then
+    { $as_echo "$as_me:${as_lineno-$LINENO}: Enabling embedded asmjit" >&5
+$as_echo "$as_me: Enabling embedded asmjit" >&6;}
+    $as_echo "#define __PLUMED_HAS_ASMJIT 1" >>confdefs.h
 
+  else
+    { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot link clock_gettime on this Linux, asmjit will not be enabled" >&5
+$as_echo "$as_me: WARNING: cannot link clock_gettime on this Linux, asmjit will not be enabled" >&2;}
+  fi
 fi
 
-
-    if test $found = ok ; then
-       $as_echo "#define __PLUMED_HAS_CREGEX 1" >>confdefs.h
-
-       __PLUMED_HAS_CREGEX=yes
-    else
-       { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_CREGEX" >&5
-$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_CREGEX" >&2;}
-    fi
-
-fi
 if test $dlopen = true ; then
 
     found=ko
@@ -7707,189 +7349,50 @@ fi
 rm -f core conftest.err conftest.$ac_objext \
     conftest$ac_exeext conftest.$ac_ext
       else
-        for testlib in $testlibs
-        do
-          { $as_echo "$as_me:${as_lineno-$LINENO}: checking RTLD_DEFAULT with -l$testlib" >&5
-$as_echo_n "checking RTLD_DEFAULT with -l$testlib... " >&6; }
-          LIBS="-l$testlib $LIBS"
-          cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-#include <dlfcn.h>
-int
-main ()
-{
-  void* f=dlsym(RTLD_DEFAULT,"path");
-  return 0;
-}
-
-_ACEOF
-if ac_fn_cxx_try_link "$LINENO"; then :
-  found=ok
-                { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
-$as_echo "yes" >&6; }
-else
-  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
-$as_echo "no" >&6; }
-
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext conftest.$ac_ext
-          if test $found = ok ; then
-            break
-          fi
-          LIBS="$save_LIBS"
-        done
-      fi
-    fi
-
-    if test $found = ok ; then
-      $as_echo "#define __PLUMED_HAS_RTLD_DEFAULT 1" >>confdefs.h
-
-      __PLUMED_HAS_RTLD_DEFAULT=yes
-    else
-      { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_RTLD_DEFAULT" >&5
-$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_RTLD_DEFAULT" >&2;}
-      LIBS="$save_LIBS"
-    fi
-
-fi
-
-if test $chdir = true ; then
-
-    found=ko
-    __PLUMED_HAS_CHDIR=no
-    ac_fn_cxx_check_header_mongrel "$LINENO" "unistd.h" "ac_cv_header_unistd_h" "$ac_includes_default"
-if test "x$ac_cv_header_unistd_h" = xyes; then :
-
-
-  if test "${libsearch}" = true ; then
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing chdir" >&5
-$as_echo_n "checking for library containing chdir... " >&6; }
-if ${ac_cv_search_chdir+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char chdir ();
-int
-main ()
-{
-return chdir ();
-  ;
-  return 0;
-}
-_ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_chdir=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_chdir+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_chdir+:} false; then :
-
-else
-  ac_cv_search_chdir=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_chdir" >&5
-$as_echo "$ac_cv_search_chdir" >&6; }
-ac_res=$ac_cv_search_chdir
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
-fi
-
-  else
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing chdir" >&5
-$as_echo_n "checking for library containing chdir... " >&6; }
-if ${ac_cv_search_chdir+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char chdir ();
-int
-main ()
-{
-return chdir ();
-  ;
-  return 0;
-}
-_ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_chdir=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_chdir+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_chdir+:} false; then :
-
-else
-  ac_cv_search_chdir=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_chdir" >&5
-$as_echo "$ac_cv_search_chdir" >&6; }
-ac_res=$ac_cv_search_chdir
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
-fi
+        for testlib in $testlibs
+        do
+          { $as_echo "$as_me:${as_lineno-$LINENO}: checking RTLD_DEFAULT with -l$testlib" >&5
+$as_echo_n "checking RTLD_DEFAULT with -l$testlib... " >&6; }
+          LIBS="-l$testlib $LIBS"
+          cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
 
-  fi
+#include <dlfcn.h>
+int
+main ()
+{
+  void* f=dlsym(RTLD_DEFAULT,"path");
+  return 0;
+}
 
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+                { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
 
 fi
-
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+          if test $found = ok ; then
+            break
+          fi
+          LIBS="$save_LIBS"
+        done
+      fi
+    fi
 
     if test $found = ok ; then
-       $as_echo "#define __PLUMED_HAS_CHDIR 1" >>confdefs.h
+      $as_echo "#define __PLUMED_HAS_RTLD_DEFAULT 1" >>confdefs.h
 
-       __PLUMED_HAS_CHDIR=yes
+      __PLUMED_HAS_RTLD_DEFAULT=yes
     else
-       { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_CHDIR" >&5
-$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_CHDIR" >&2;}
+      { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_RTLD_DEFAULT" >&5
+$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_RTLD_DEFAULT" >&2;}
+      LIBS="$save_LIBS"
     fi
 
 fi
@@ -8090,145 +7593,6 @@ $as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_SUBPROCESS" >&2;}
 
 fi
 
-if test $getcwd = true ; then
-
-    found=ko
-    __PLUMED_HAS_GETCWD=no
-    ac_fn_cxx_check_header_mongrel "$LINENO" "unistd.h" "ac_cv_header_unistd_h" "$ac_includes_default"
-if test "x$ac_cv_header_unistd_h" = xyes; then :
-
-
-  if test "${libsearch}" = true ; then
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing getcwd" >&5
-$as_echo_n "checking for library containing getcwd... " >&6; }
-if ${ac_cv_search_getcwd+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char getcwd ();
-int
-main ()
-{
-return getcwd ();
-  ;
-  return 0;
-}
-_ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_getcwd=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_getcwd+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_getcwd+:} false; then :
-
-else
-  ac_cv_search_getcwd=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_getcwd" >&5
-$as_echo "$ac_cv_search_getcwd" >&6; }
-ac_res=$ac_cv_search_getcwd
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
-fi
-
-  else
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing getcwd" >&5
-$as_echo_n "checking for library containing getcwd... " >&6; }
-if ${ac_cv_search_getcwd+:} false; then :
-  $as_echo_n "(cached) " >&6
-else
-  ac_func_search_save_LIBS=$LIBS
-cat confdefs.h - <<_ACEOF >conftest.$ac_ext
-/* end confdefs.h.  */
-
-/* Override any GCC internal prototype to avoid an error.
-   Use char because int might match the return type of a GCC
-   builtin and then its argument prototype would still apply.  */
-#ifdef __cplusplus
-extern "C"
-#endif
-char getcwd ();
-int
-main ()
-{
-return getcwd ();
-  ;
-  return 0;
-}
-_ACEOF
-for ac_lib in '' ; do
-  if test -z "$ac_lib"; then
-    ac_res="none required"
-  else
-    ac_res=-l$ac_lib
-    LIBS="-l$ac_lib  $ac_func_search_save_LIBS"
-  fi
-  if ac_fn_cxx_try_link "$LINENO"; then :
-  ac_cv_search_getcwd=$ac_res
-fi
-rm -f core conftest.err conftest.$ac_objext \
-    conftest$ac_exeext
-  if ${ac_cv_search_getcwd+:} false; then :
-  break
-fi
-done
-if ${ac_cv_search_getcwd+:} false; then :
-
-else
-  ac_cv_search_getcwd=no
-fi
-rm conftest.$ac_ext
-LIBS=$ac_func_search_save_LIBS
-fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_getcwd" >&5
-$as_echo "$ac_cv_search_getcwd" >&6; }
-ac_res=$ac_cv_search_getcwd
-if test "$ac_res" != no; then :
-  test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
-  found=ok
-fi
-
-  fi
-
-
-fi
-
-
-    if test $found = ok ; then
-       $as_echo "#define __PLUMED_HAS_GETCWD 1" >>confdefs.h
-
-       __PLUMED_HAS_GETCWD=yes
-    else
-       { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_GETCWD" >&5
-$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_GETCWD" >&2;}
-    fi
-
-fi
-
 if test $popen = true ; then
 
     found=ko
@@ -10191,12 +9555,12 @@ fi
 
 #added by luigibonati
 if test $libtorch = true ; then
-  # enable c++14 support
+  # disable as-needed in linking libraries (both static and shared)
 
   save_CXXFLAGS="$CXXFLAGS"
-  CXXFLAGS="$CXXFLAGS -std=c++14"
-  { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -std=c++14" >&5
-$as_echo_n "checking whether $CXX accepts -std=c++14... " >&6; }
+  CXXFLAGS="$CXXFLAGS -Wl,--no-as-needed"
+  { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -Wl,--no-as-needed" >&5
+$as_echo_n "checking whether $CXX accepts -Wl,--no-as-needed... " >&6; }
   cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
 
@@ -10238,7 +9602,150 @@ $as_echo "no" >&6; }; CXXFLAGS="$save_CXXFLAGS"
 fi
 rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
 
-  # test program
+  LDSHARED="$LDSHARED -Wl,--no-as-needed "
+
+  # CUDA and CPU libtorch libs have different libraries
+  # first test CUDA program
+
+    found=ko
+    __PLUMED_HAS_LIBTORCH=no
+    if test "${libsearch}" = true ; then
+      testlibs=" torch_cpu c10 c10_cuda torch_cuda "
+    else
+      testlibs=""
+    fi
+    save_LIBS="$LIBS"
+
+    # check if multiple libraries are required simultaneously
+    multiple="no"
+    if test "true" = "true"; then
+      multiple="yes"
+      all_LIBS=""
+      for testlib in $testlibs;
+      do
+        all_LIBS="$all_LIBS -l$testlib"
+      done
+      testlibs=" " # to check only without libraries, and later with all together
+    fi
+
+    # check without libraries
+    { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cuda without extra libs" >&5
+$as_echo_n "checking libtorch_cuda without extra libs... " >&6; }
+    cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #include <torch/cuda.h>
+    int main() {
+      std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
+      torch::Tensor tensor = torch::rand({2, 3});
+      torch::Device device = torch::kCPU;
+      device = torch::kCUDA;
+      tensor.to(device);
+      return 0;
+    }
+
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+          { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+
+    if test "$found" = "ko" ; then
+      if test "$multiple" = "yes" ; then
+        { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cuda with $all_LIBS" >&5
+$as_echo_n "checking libtorch_cuda with $all_LIBS... " >&6; }
+        LIBS="$all_LIBS $LIBS"
+        cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #include <torch/cuda.h>
+    int main() {
+      std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
+      torch::Tensor tensor = torch::rand({2, 3});
+      torch::Device device = torch::kCPU;
+      device = torch::kCUDA;
+      tensor.to(device);
+      return 0;
+    }
+
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+              { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+      else
+        for testlib in $testlibs
+        do
+          { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cuda with -l$testlib" >&5
+$as_echo_n "checking libtorch_cuda with -l$testlib... " >&6; }
+          LIBS="-l$testlib $LIBS"
+          cat confdefs.h - <<_ACEOF >conftest.$ac_ext
+/* end confdefs.h.  */
+
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #include <torch/cuda.h>
+    int main() {
+      std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
+      torch::Tensor tensor = torch::rand({2, 3});
+      torch::Device device = torch::kCPU;
+      device = torch::kCUDA;
+      tensor.to(device);
+      return 0;
+    }
+
+_ACEOF
+if ac_fn_cxx_try_link "$LINENO"; then :
+  found=ok
+                { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+else
+  { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+
+fi
+rm -f core conftest.err conftest.$ac_objext \
+    conftest$ac_exeext conftest.$ac_ext
+          if test $found = ok ; then
+            break
+          fi
+          LIBS="$save_LIBS"
+        done
+      fi
+    fi
+
+    if test $found = ok ; then
+      $as_echo "#define __PLUMED_HAS_LIBTORCH 1" >>confdefs.h
+
+      __PLUMED_HAS_LIBTORCH=yes
+    else
+      { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_LIBTORCH" >&5
+$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_LIBTORCH" >&2;}
+      LIBS="$save_LIBS"
+    fi
+
+
+  # if not found test CPU version
+  if test "$__PLUMED_HAS_LIBTORCH" = no; then
+  # AC_MSG_NOTICE([CUDA-enabled libtorch not found (or devices not available), trying with CPU version.])
 
     found=ko
     __PLUMED_HAS_LIBTORCH=no
@@ -10262,17 +9769,18 @@ rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
     fi
 
     # check without libraries
-    { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch without extra libs" >&5
-$as_echo_n "checking libtorch without extra libs... " >&6; }
+    { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cpu without extra libs" >&5
+$as_echo_n "checking libtorch_cpu without extra libs... " >&6; }
     cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
 
-#include <torch/torch.h>
-#include <torch/script.h>
-int main() {
-  torch::Tensor tensor = torch::rand({2, 3});
-  return 0;
-}
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    int main() {
+      torch::Tensor tensor = torch::rand({2, 3});
+
+      return 0;
+    }
 
 _ACEOF
 if ac_fn_cxx_try_link "$LINENO"; then :
@@ -10289,18 +9797,19 @@ rm -f core conftest.err conftest.$ac_objext \
 
     if test "$found" = "ko" ; then
       if test "$multiple" = "yes" ; then
-        { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch with $all_LIBS" >&5
-$as_echo_n "checking libtorch with $all_LIBS... " >&6; }
+        { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cpu with $all_LIBS" >&5
+$as_echo_n "checking libtorch_cpu with $all_LIBS... " >&6; }
         LIBS="$all_LIBS $LIBS"
         cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
 
-#include <torch/torch.h>
-#include <torch/script.h>
-int main() {
-  torch::Tensor tensor = torch::rand({2, 3});
-  return 0;
-}
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    int main() {
+      torch::Tensor tensor = torch::rand({2, 3});
+
+      return 0;
+    }
 
 _ACEOF
 if ac_fn_cxx_try_link "$LINENO"; then :
@@ -10317,18 +9826,19 @@ rm -f core conftest.err conftest.$ac_objext \
       else
         for testlib in $testlibs
         do
-          { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch with -l$testlib" >&5
-$as_echo_n "checking libtorch with -l$testlib... " >&6; }
+          { $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cpu with -l$testlib" >&5
+$as_echo_n "checking libtorch_cpu with -l$testlib... " >&6; }
           LIBS="-l$testlib $LIBS"
           cat confdefs.h - <<_ACEOF >conftest.$ac_ext
 /* end confdefs.h.  */
 
-#include <torch/torch.h>
-#include <torch/script.h>
-int main() {
-  torch::Tensor tensor = torch::rand({2, 3});
-  return 0;
-}
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    int main() {
+      torch::Tensor tensor = torch::rand({2, 3});
+
+      return 0;
+    }
 
 _ACEOF
 if ac_fn_cxx_try_link "$LINENO"; then :
@@ -10360,6 +9870,7 @@ $as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_LIBTORCH" >&2;}
       LIBS="$save_LIBS"
     fi
 
+  fi
 fi
 
 # in non-debug mode, add -DNDEBUG
diff --git a/configure.ac b/configure.ac
index c614ef38fe..a29b5405bb 100644
--- a/configure.ac
+++ b/configure.ac
@@ -270,18 +270,21 @@ PLUMED_CONFIG_ENABLE([pdfdoc],[pdf version of the manual],[no])
 PLUMED_CONFIG_ENABLE([debug],[debugging],[no])
 PLUMED_CONFIG_ENABLE([gcov],[gcov to estimate code coverage],[no])
 AC_ARG_ENABLE([cxx],
-  AS_HELP_STRING([--enable-cxx], [11 or 14. To link libraries with headers that need this C++ level. Use --enable-cxx=none to remove -std=c++ flag]),
+  AS_HELP_STRING([--enable-cxx], [17, 20, or 23. To link libraries with headers that need this C++ level. Use --enable-cxx=none to remove -std=c++ flag]),
   [
     case "${enableval}" in
-    (11) cxx_level=11 ;;
-    (14) cxx_level=14 ;;
+    (11) cxx_level=17 ;;
+    (14) cxx_level=17 ;;
+    (17) cxx_level=17 ;;
+    (20) cxx_level=20 ;;
+    (23) cxx_level=23 ;;
     (none) cxx_level="" ;;
     (*) AC_MSG_ERROR([cxx level not supported])
     esac
     AC_MSG_NOTICE([Selected C++ level: $cxx_level])
   ],
   [
-    cxx_level="11"
+    cxx_level="17"
   ]
 )
 PLUMED_CONFIG_ENABLE([basic-warnings],[basic warnings],[yes])
@@ -305,13 +308,9 @@ PLUMED_CONFIG_ENABLE([external-blas],[search for external blas],[yes])
 PLUMED_CONFIG_ENABLE([molfile-plugins],[use molfile_plugins],[yes])
 PLUMED_CONFIG_ENABLE([external-molfile-plugins],[search for external molfile_plugins],[yes])
 PLUMED_CONFIG_ENABLE([zlib],[search for zlib],[yes])
-PLUMED_CONFIG_ENABLE([readdir-r],[search for readdir_r (threadsafe)],[no])
-PLUMED_CONFIG_ENABLE([cregex],[search for C regular expression],[yes])
 PLUMED_CONFIG_ENABLE([dlopen],[search for dlopen],[yes])
 PLUMED_CONFIG_ENABLE([rtld_default],[search for RTLD_DEFAULT macro],[yes])
-PLUMED_CONFIG_ENABLE([chdir],[search for chdir function],[yes])
 PLUMED_CONFIG_ENABLE([subprocess],[search for functions needed to manage a subprocess],[yes])
-PLUMED_CONFIG_ENABLE([getcwd],[search for getcwd function],[yes])
 PLUMED_CONFIG_ENABLE([popen],[search for popen],[yes])
 PLUMED_CONFIG_ENABLE([execinfo],[search for execinfo],[yes])
 PLUMED_CONFIG_ENABLE([gsl],[search for gsl],[yes])
@@ -431,70 +430,24 @@ then
   PLUMED_CHECK_CXXFLAG([-Wold-style-cast])
 fi
 
-AC_MSG_CHECKING([whether $CXX declares c++11 support])
+AC_MSG_CHECKING([whether $CXX declares c++17 support])
 AC_COMPILE_IFELSE([AC_LANG_PROGRAM([
-#if __cplusplus <= 199711L
-this_compiler_does_not_support_cxx11
+#if __cplusplus < 201703L
+this_compiler_does_not_support_cxx17
 #endif
 ])],
   [AC_MSG_RESULT([yes])];
-  support_cxx11=true,
+  support_cxx17=true,
   [AC_MSG_RESULT([no]) ;
-  support_cxx11=false])
+  support_cxx17=false])
 
-if test "$support_cxx11" = false
+if test "$support_cxx17" = false
 then
-   AC_MSG_WARN([C++11 support is required as of PLUMED 2.4])
-   AC_MSG_WARN([Your compiler appears not to support C++11])
+   AC_MSG_WARN([C++17 support is required as of PLUMED 2.10])
+   AC_MSG_WARN([Your compiler appears not to support C++17])
    AC_MSG_WARN([Please change compiler or make sure that everything works correctly])
 fi
 
-AC_MSG_CHECKING([whether C++ library supports C++11 exceptions])
-AC_COMPILE_IFELSE([AC_LANG_PROGRAM([
-#include <new>
-#include <functional>
-#include <memory>
-#include <system_error>
-#include <ios>
-#include <future>
-// capable to catch:
-void func(void) {
-  try{
-  } catch(std::bad_array_new_length &) {
-  } catch(std::bad_function_call &) {
-  } catch(std::bad_weak_ptr &) {
-  } catch(std::ios_base::failure &e) {
-    if(e.code().category()==std::generic_category()) {}
-    else if(e.code().category()==std::system_category()) {}
-    else if(e.code().category()==std::iostream_category()) {}
-    else if(e.code().category()==std::future_category()) {}
-  } catch(std::system_error &e) {
-    if(e.code().category()==std::generic_category()) {}
-    else if(e.code().category()==std::system_category()) {}
-    else if(e.code().category()==std::iostream_category()) {}
-    else if(e.code().category()==std::future_category()) {}
-  }
-// capable to throw:
-  auto a=std::bad_array_new_length();
-  auto b=std::bad_function_call();
-  auto c=std::bad_weak_ptr();
-  auto d=std::system_error(10,std::generic_category(),"msg");
-  auto e=std::system_error(10,std::system_category(),"msg");
-  auto f=std::system_error(10,std::iostream_category(),"msg");
-  auto g=std::system_error(10,std::future_category(),"msg");
-  auto h=std::ios_base::failure("msg",std::error_code(10,std::generic_category()));
-  auto i=std::ios_base::failure("msg",std::error_code(10,std::system_category()));
-  auto j=std::ios_base::failure("msg",std::error_code(10,std::iostream_category()));
-  auto k=std::ios_base::failure("msg",std::error_code(10,std::future_category()));
-}
-])],
-[
-  AC_MSG_RESULT([yes]);
-  AC_DEFINE([__PLUMED_LIBCXX11])
-],
-[AC_MSG_RESULT([no])
-])
-
 AC_SUBST(disable_dependency_tracking)
 
 if test "$dependency_tracking" = true
@@ -532,8 +485,26 @@ fi
 #### Compulsory libraries ####
 # some of them might be made optional if we find that are not available in some system
 AC_MSG_NOTICE([Now we will check compulsory headers and libraries])
-AC_CHECK_HEADER([dirent.h],     [ ], [AC_MSG_ERROR([compulsory header not found])] )
-AC_CHECK_FUNC(  [readdir],      [ ], [AC_MSG_ERROR([compulsory function not found])] )
+
+PLUMED_CHECK_CXX_PACKAGE([filesystem library],[
+#include <filesystem>
+#include <iostream>
+#include <string>
+
+int main(){
+  std::filesystem::path path;
+  for (auto const& dir_entry : std::filesystem::directory_iterator{"a"}) {
+    std::cout<<std::string(dir_entry.path().filename())<<"\n";
+  }
+  return 0;
+}
+  ], [__PLUMED_CXX17_FILESYSTEM], [stdc++fs])
+
+if test "$__PLUMED_CXX17_FILESYSTEM" != yes
+then
+  AC_MSG_ERROR([C++17 filesystem library not supported, please check your compiler])
+fi
+
 
 # Then check for blas. This is a bit complicated because we want to allow
 # either the version with underscore or the one without
@@ -756,13 +727,6 @@ if test $asmjit = true ; then
   fi
 fi
 
-
-if test $readdir_r = true ; then
-  PLUMED_CHECK_PACKAGE([dirent.h],[readdir_r],[__PLUMED_HAS_READDIR_R])
-fi
-if test $cregex = true ; then
-  PLUMED_CHECK_PACKAGE([regex.h],[regcomp],[__PLUMED_HAS_CREGEX])
-fi
 if test $dlopen = true ; then
   PLUMED_CHECK_PACKAGE([dlfcn.h],[dlopen],[__PLUMED_HAS_DLOPEN])
 fi
@@ -779,10 +743,6 @@ main ()
   ], [__PLUMED_HAS_RTLD_DEFAULT])
 fi
 
-if test $chdir = true ; then
-  PLUMED_CHECK_PACKAGE([unistd.h],[chdir],[__PLUMED_HAS_CHDIR])
-fi
-
 if test $subprocess = true ; then
   PLUMED_CHECK_CXX_PACKAGE([subprocess],[
 /* random program calling all the functions needed to manage a subprocess */
@@ -818,10 +778,6 @@ main ()
   ], [__PLUMED_HAS_SUBPROCESS])
 fi
 
-if test $getcwd = true ; then
-  PLUMED_CHECK_PACKAGE([unistd.h],[getcwd],[__PLUMED_HAS_GETCWD])
-fi
-
 if test $popen = true ; then
   PLUMED_CHECK_PACKAGE([cstdio],[popen],[__PLUMED_HAS_POPEN])
 fi
@@ -923,17 +879,39 @@ fi
 
 #added by luigibonati
 if test $libtorch = true ; then 
-  # enable c++14 support
-  PLUMED_CHECK_CXXFLAG([-std=c++14])
-  # test program
-  PLUMED_CHECK_CXX_PACKAGE([libtorch],[
-#include <torch/torch.h>
-#include <torch/script.h>
-int main() {
-  torch::Tensor tensor = torch::rand({2, 3});
-  return 0;
-}
+  # disable as-needed in linking libraries (both static and shared)
+  PLUMED_CHECK_CXXFLAG([-Wl,--no-as-needed])
+  LDSHARED="$LDSHARED -Wl,--no-as-needed "
+
+  # CUDA and CPU libtorch libs have different libraries
+  # first test CUDA program
+  PLUMED_CHECK_CXX_PACKAGE([libtorch_cuda],[
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    #include <torch/cuda.h>
+    int main() {
+      std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
+      torch::Tensor tensor = torch::rand({2, 3});
+      torch::Device device = torch::kCPU;
+      device = torch::kCUDA;
+      tensor.to(device);
+      return 0;
+    }
+  ], [__PLUMED_HAS_LIBTORCH], [ torch_cpu c10 c10_cuda torch_cuda ], [true])
+
+  # if not found test CPU version
+  if test "$__PLUMED_HAS_LIBTORCH" = no; then
+  # AC_MSG_NOTICE([CUDA-enabled libtorch not found (or devices not available), trying with CPU version.])
+    PLUMED_CHECK_CXX_PACKAGE([libtorch_cpu],[
+    #include <torch/torch.h>
+    #include <torch/script.h>
+    int main() {
+      torch::Tensor tensor = torch::rand({2, 3});
+      
+      return 0;
+    }
   ], [__PLUMED_HAS_LIBTORCH], [ torch_cpu c10 ], [true])
+  fi
 fi
 
 # in non-debug mode, add -DNDEBUG
diff --git a/docker/Makefile b/docker/Makefile
index 96af12d47e..20246e9a40 100644
--- a/docker/Makefile
+++ b/docker/Makefile
@@ -1,14 +1,11 @@
 
-.PHONY: ubuntu plumed2.tgz clean centos7 fedora38 rocky8
+.PHONY: ubuntu plumed2.tgz clean fedora39 rocky8
 
 ubuntu: plumed2.tgz
 	docker build -t plumed .
 
-centos7: plumed2.tgz
-	docker build -t plumed -f centos7 .
-
-fedora38: plumed2.tgz
-	docker build -t plumed -f fedora38 .
+fedora39: plumed2.tgz
+	docker build -t plumed -f fedora39 .
 
 rocky8: plumed2.tgz
 	docker build -t plumed -f rocky8 .
diff --git a/docker/centos7 b/docker/centos7
deleted file mode 100644
index ed39d09a75..0000000000
--- a/docker/centos7
+++ /dev/null
@@ -1,44 +0,0 @@
-FROM centos:7
-
-# NOTE: numpy==1.19 is the last version compatible with python 3.6
-# NOTE: pillow==8.4.0 leads to an error while installing on centos7
-RUN yum -y update \
- && yum -y group install "Development Tools" \
- && yum -y install environment-modules gawk vim wget \
-                   lapack-devel blas-devel zlib-devel gsl-devel fftw-devel openmpi-devel \
-                   python3 python3-devel python3-pip \
- && pip3 install pillow==8.3.2 \
- && pip3 install numpy==1.19 \
- && pip3 install cython numpy pandas mdtraj \
- && pip3 install MDAnalysis==1.0.0
-
-RUN useradd -ms /bin/bash plumed
-USER plumed
-WORKDIR /home/plumed
-
-# import plumed code.
-# assumes a file plumed2.tgz is present in the Dockerfile directory
-COPY plumed2.tgz /home/plumed
-
-# build and test plumed (no install)
-RUN . /etc/bashrc \
- && module load mpi \
- && export OMPI_MCA_btl_base_warn_component_unused=0 \
- && export OMPI_MCA_btl_base_verbose=0 \
- && export OMPI_MCA_plm=isolated \
- && export OMPI_MCA_btl_vader_single_copy_mechanism=none \
- && export OMPI_MCA_rmaps_base_oversubscribe=yes \
- && export PATH=$HOME/opt/bin:$PATH \
- && export CPATH=$HOME/opt/include:$CPATH \
- && export INCLUDE=$HOME/opt/include:$INCLUDE \
- && export LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH \
- && export LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH \
- && tar xzf plumed2.tgz \
- && cd plumed2 \
- && export PYTHONPATH=$PWD/python:$PYTHONPATH \
- && export PYTHON_BIN=python3 \
- && .ci/install.boost release \
- && ./configure --enable-modules=all --enable-boost_serialization \
- && make -j 4 \
- && make check
-
diff --git a/docker/fedora38 b/docker/fedora39
similarity index 92%
rename from docker/fedora38
rename to docker/fedora39
index 9b59b82285..95e77e39dd 100644
--- a/docker/fedora38
+++ b/docker/fedora39
@@ -1,4 +1,4 @@
-FROM fedora:38
+FROM fedora:39
 
 # note: at variance with centos7, here we have to explicitly install gcc
 # mdtraj 1.9.7 does not compile with python 3.11 unless installed from source
@@ -12,7 +12,7 @@ RUN yum -y update \
  && pip3 install numpy \
  && pip3 install cython numpy pandas \
  && pip3 install MDAnalysis \
- && pip3 install git+https://github.com/mdtraj/mdtraj@1.9.7
+ && pip3 install mdtraj
 
 RUN useradd -ms /bin/bash plumed
 USER plumed
@@ -36,7 +36,6 @@ RUN . /etc/bashrc \
  && export INCLUDE=$HOME/opt/include:$INCLUDE \
  && export LIBRARY_PATH=$HOME/opt/lib:$LIBRARY_PATH \
  && export LD_LIBRARY_PATH=$HOME/opt/lib:$LD_LIBRARY_PATH \
- && export FC="gfortran -fallow-argument-mismatch" \
  && tar xzf plumed2.tgz \
  && cd plumed2 \
  && export PYTHONPATH=$PWD/python:$PYTHONPATH \
diff --git a/docker/rocky8 b/docker/rocky8
index 38d93b9de1..ff0b6bd1f0 100644
--- a/docker/rocky8
+++ b/docker/rocky8
@@ -11,7 +11,7 @@ RUN yum -y update \
                    python3 python3-devel python3-pip \
  && pip3 install pillow==8.3.2 \
  && pip3 install numpy==1.19 \
- && pip3 install cython numpy pandas mdtraj \
+ && pip3 install "cython<3" numpy pandas mdtraj \
  && pip3 install MDAnalysis==1.0.0
 
 RUN useradd -ms /bin/bash plumed
diff --git a/json/Makefile b/json/Makefile
index daef3e972a..4c66b82af8 100644
--- a/json/Makefile
+++ b/json/Makefile
@@ -24,6 +24,11 @@ else
 all:
 	./get_action_list.sh > action_list
 	../src/lib/plumed --no-mpi gen_json --actions action_list > syntax.json
+ifeq (, $(shell which jq))
+	@echo Could not find jq executable so unable to test if syntax.json is valid json.  Consider running sudo apt-get install jq
+else
+	cat syntax.json | jq empty
+endif
 
 endif
 
diff --git a/macports/Portfile.in b/macports/Portfile.in
index 4f73fe8863..486bd1cbb0 100644
--- a/macports/Portfile.in
+++ b/macports/Portfile.in
@@ -63,7 +63,7 @@ configure.args-append BASH_COMPLETION_DIR=${prefix}/share/bash-completion/comple
 configure.cppflags-append "-D__PLUMED_DEFAULT_KERNEL=${prefix}/lib/libplumedKernel.dylib"
 
 compilers.choose    cc cxx
-compiler.cxx_standard  2011
+compiler.cxx_standard  2017
 
 mpi.setup
 
diff --git a/patches/gromacs-2023.config b/patches/gromacs-2023.2.config
similarity index 100%
rename from patches/gromacs-2023.config
rename to patches/gromacs-2023.2.config
diff --git a/patches/gromacs-2023.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-2023.2.diff/src/gromacs/CMakeLists.txt
similarity index 99%
rename from patches/gromacs-2023.diff/src/gromacs/CMakeLists.txt
rename to patches/gromacs-2023.2.diff/src/gromacs/CMakeLists.txt
index d4676e0312..0014ad0c37 100644
--- a/patches/gromacs-2023.diff/src/gromacs/CMakeLists.txt
+++ b/patches/gromacs-2023.2.diff/src/gromacs/CMakeLists.txt
@@ -202,7 +202,7 @@ if(GMX_GPU_FFT_VKFFT)
     target_link_libraries(libgromacs PRIVATE VkFFT)
 endif()
 if(GMX_GPU_FFT_ROCFFT)
-    target_link_libraries(libgromacs PUBLIC roc::rocfft)
+    target_link_libraries(libgromacs PRIVATE roc::rocfft)
 endif()
 
 target_link_libraries(libgromacs PRIVATE $<BUILD_INTERFACE:common>)
diff --git a/patches/gromacs-2023.diff/src/gromacs/CMakeLists.txt.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/CMakeLists.txt.preplumed
similarity index 99%
rename from patches/gromacs-2023.diff/src/gromacs/CMakeLists.txt.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/CMakeLists.txt.preplumed
index 03120eec2b..114bfd9834 100644
--- a/patches/gromacs-2023.diff/src/gromacs/CMakeLists.txt.preplumed
+++ b/patches/gromacs-2023.2.diff/src/gromacs/CMakeLists.txt.preplumed
@@ -200,7 +200,7 @@ if(GMX_GPU_FFT_VKFFT)
     target_link_libraries(libgromacs PRIVATE VkFFT)
 endif()
 if(GMX_GPU_FFT_ROCFFT)
-    target_link_libraries(libgromacs PUBLIC roc::rocfft)
+    target_link_libraries(libgromacs PRIVATE roc::rocfft)
 endif()
 
 target_link_libraries(libgromacs PRIVATE $<BUILD_INTERFACE:common>)
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.cpp
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.cpp
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.cpp.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.h b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.h
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.h
rename to patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.h
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.h.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.h.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdlib/expanded.h.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdlib/expanded.h.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdlib/sim_util.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/sim_util.cpp
similarity index 99%
rename from patches/gromacs-2023.diff/src/gromacs/mdlib/sim_util.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdlib/sim_util.cpp
index 8d523a64d5..a841336961 100644
--- a/patches/gromacs-2023.diff/src/gromacs/mdlib/sim_util.cpp
+++ b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/sim_util.cpp
@@ -734,6 +734,7 @@ static void computeSpecialForces(FILE*                          fplog,
  * \param[in]  stepWork             Step schedule flags
  * \param[in]  xReadyOnDevice       Event synchronizer indicating that the coordinates are ready in the device memory.
  * \param[in]  lambdaQ              The Coulomb lambda of the current state.
+ * \param[in]  useMdGpuGraph        Whether MD GPU Graph is in use.
  * \param[in]  wcycle               The wallcycle structure
  */
 static inline void launchPmeGpuSpread(gmx_pme_t*            pmedata,
@@ -741,6 +742,7 @@ static inline void launchPmeGpuSpread(gmx_pme_t*            pmedata,
                                       const StepWorkload&   stepWork,
                                       GpuEventSynchronizer* xReadyOnDevice,
                                       const real            lambdaQ,
+                                      bool                  useMdGpuGraph,
                                       gmx_wallcycle*        wcycle)
 {
     wallcycle_start(wcycle, WallCycleCounter::PmeGpuMesh);
@@ -748,7 +750,7 @@ static inline void launchPmeGpuSpread(gmx_pme_t*            pmedata,
     bool                           useGpuDirectComm         = false;
     gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu = nullptr;
     pme_gpu_launch_spread(
-            pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu);
+            pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu, useMdGpuGraph);
     wallcycle_stop(wcycle, WallCycleCounter::PmeGpuMesh);
 }
 
@@ -1574,6 +1576,7 @@ void do_force(FILE*                               fplog,
                            stepWork,
                            localXReadyOnDevice,
                            lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
+                           simulationWork.useMdGpuGraph,
                            wcycle);
     }
 
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdlib/sim_util.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/sim_util.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2023.diff/src/gromacs/mdlib/sim_util.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdlib/sim_util.cpp.preplumed
index 454145524b..a839ab7b83 100644
--- a/patches/gromacs-2023.diff/src/gromacs/mdlib/sim_util.cpp.preplumed
+++ b/patches/gromacs-2023.2.diff/src/gromacs/mdlib/sim_util.cpp.preplumed
@@ -728,6 +728,7 @@ static void computeSpecialForces(FILE*                          fplog,
  * \param[in]  stepWork             Step schedule flags
  * \param[in]  xReadyOnDevice       Event synchronizer indicating that the coordinates are ready in the device memory.
  * \param[in]  lambdaQ              The Coulomb lambda of the current state.
+ * \param[in]  useMdGpuGraph        Whether MD GPU Graph is in use.
  * \param[in]  wcycle               The wallcycle structure
  */
 static inline void launchPmeGpuSpread(gmx_pme_t*            pmedata,
@@ -735,6 +736,7 @@ static inline void launchPmeGpuSpread(gmx_pme_t*            pmedata,
                                       const StepWorkload&   stepWork,
                                       GpuEventSynchronizer* xReadyOnDevice,
                                       const real            lambdaQ,
+                                      bool                  useMdGpuGraph,
                                       gmx_wallcycle*        wcycle)
 {
     wallcycle_start(wcycle, WallCycleCounter::PmeGpuMesh);
@@ -742,7 +744,7 @@ static inline void launchPmeGpuSpread(gmx_pme_t*            pmedata,
     bool                           useGpuDirectComm         = false;
     gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu = nullptr;
     pme_gpu_launch_spread(
-            pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu);
+            pmedata, xReadyOnDevice, wcycle, lambdaQ, useGpuDirectComm, pmeCoordinateReceiverGpu, useMdGpuGraph);
     wallcycle_stop(wcycle, WallCycleCounter::PmeGpuMesh);
 }
 
@@ -1568,6 +1570,7 @@ void do_force(FILE*                               fplog,
                            stepWork,
                            localXReadyOnDevice,
                            lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
+                           simulationWork.useMdGpuGraph,
                            wcycle);
     }
 
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.cpp.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.h b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.h
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.h
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.h
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/legacymdrunoptions.h.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/md.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/md.cpp
similarity index 99%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/md.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/md.cpp
index be971728c8..5dc696885a 100644
--- a/patches/gromacs-2023.diff/src/gromacs/mdrun/md.cpp
+++ b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/md.cpp
@@ -1140,7 +1140,7 @@ void gmx::LegacySimulator::do_md()
         if (plumedswitch && bHREX) {
           // gmx_enerdata_t *hrex_enerd;
           int nlambda = enerd->foreignLambdaTerms.numLambdas();
-          gmx_enerdata_t hrex_enerd(enerd->grpp.nener, nlambda == 0 ? 0 : nlambda - 1);
+          gmx_enerdata_t hrex_enerd(enerd->grpp.nener, nlambda == 0 ? nullptr: &inputrec->fepvals->all_lambda);
           int repl  = -1;
           int nrepl = -1;
           if (MAIN(cr)){
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/md.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/md.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/md.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/md.cpp.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/minimize.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/minimize.cpp
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/minimize.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/minimize.cpp
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/minimize.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/minimize.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/minimize.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/minimize.cpp.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.cpp
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.cpp
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.cpp.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.h b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.h
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.h
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.h
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.h.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.h.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/replicaexchange.h.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/replicaexchange.h.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/rerun.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/rerun.cpp
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/rerun.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/rerun.cpp
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/rerun.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/rerun.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/rerun.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/rerun.cpp.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/runner.cpp b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/runner.cpp
similarity index 99%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/runner.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/runner.cpp
index 627c317939..1afe072748 100644
--- a/patches/gromacs-2023.diff/src/gromacs/mdrun/runner.cpp
+++ b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/runner.cpp
@@ -72,6 +72,7 @@
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/oenv.h"
 #include "gromacs/fileio/tpxio.h"
+#include "gromacs/fileio/trrio.h"
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/gpu_utils/device_stream_manager.h"
@@ -937,6 +938,19 @@ int Mdrunner::mdrunner()
          */
         applyGlobalSimulationState(
                 *inputHolder_.get(), partialDeserializedTpr.get(), globalState.get(), inputrec.get(), &mtop);
+
+        static_assert(sc_trrMaxAtomCount == sc_checkpointMaxAtomCount);
+        if (mtop.natoms > sc_checkpointMaxAtomCount)
+        {
+            gmx_fatal(FARGS,
+                      "System has %d atoms, which is more than can be stored in checkpoint and trr "
+                      "files (max %" PRId64 ")",
+                      mtop.natoms,
+                      sc_checkpointMaxAtomCount);
+        }
+
+        // The XTC format has been updated to support up to 2^31-1 atoms, which is anyway the
+        // largest supported by GROMACS, so no need for any particular check here.
     }
 
     /* Check and update the hardware options for internal consistency */
@@ -1078,11 +1092,12 @@ int Mdrunner::mdrunner()
     // the task-deciding functions and will agree on the result
     // without needing to communicate.
     // The LBFGS minimizer, test-particle insertion, normal modes and shell dynamics don't support DD
+    const bool hasCustomParallelization =
+            (EI_TPI(inputrec->eI) || inputrec->eI == IntegrationAlgorithm::NM);
     const bool canUseDomainDecomposition =
-            !(inputrec->eI == IntegrationAlgorithm::LBFGS || EI_TPI(inputrec->eI)
-              || inputrec->eI == IntegrationAlgorithm::NM
-              || gmx_mtop_particletype_count(mtop)[ParticleType::Shell] > 0);
-    GMX_RELEASE_ASSERT(!PAR(cr) || canUseDomainDecomposition,
+            (inputrec->eI != IntegrationAlgorithm::LBFGS && !hasCustomParallelization
+             && gmx_mtop_particletype_count(mtop)[ParticleType::Shell] == 0);
+    GMX_RELEASE_ASSERT(!PAR(cr) || hasCustomParallelization || canUseDomainDecomposition,
                        "A parallel run should not arrive here without DD support");
 
     int useDDWithSingleRank = -1;
@@ -1455,6 +1470,9 @@ int Mdrunner::mdrunner()
     else
     {
         /* PME, if used, is done on all nodes with 1D decomposition */
+        cr->mpi_comm_mygroup = cr->mpiDefaultCommunicator;
+        cr->mpi_comm_mysim   = cr->mpiDefaultCommunicator;
+
         cr->nnodes     = cr->sizeOfDefaultCommunicator;
         cr->sim_nodeid = cr->rankInDefaultCommunicator;
         cr->nodeid     = cr->rankInDefaultCommunicator;
@@ -2109,7 +2127,7 @@ int Mdrunner::mdrunner()
 
         /* Energy terms and groups */
         gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
-                             inputrec->fepvals->n_lambda);
+                             &inputrec->fepvals->all_lambda);
 
         // cos acceleration is only supported by md, but older tpr
         // files might still combine it with other integrators
diff --git a/patches/gromacs-2023.diff/src/gromacs/mdrun/runner.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/runner.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2023.diff/src/gromacs/mdrun/runner.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/mdrun/runner.cpp.preplumed
index b0667d1315..acadeab307 100644
--- a/patches/gromacs-2023.diff/src/gromacs/mdrun/runner.cpp.preplumed
+++ b/patches/gromacs-2023.2.diff/src/gromacs/mdrun/runner.cpp.preplumed
@@ -72,6 +72,7 @@
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/oenv.h"
 #include "gromacs/fileio/tpxio.h"
+#include "gromacs/fileio/trrio.h"
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/gpu_utils/device_stream_manager.h"
@@ -927,6 +928,19 @@ int Mdrunner::mdrunner()
          */
         applyGlobalSimulationState(
                 *inputHolder_.get(), partialDeserializedTpr.get(), globalState.get(), inputrec.get(), &mtop);
+
+        static_assert(sc_trrMaxAtomCount == sc_checkpointMaxAtomCount);
+        if (mtop.natoms > sc_checkpointMaxAtomCount)
+        {
+            gmx_fatal(FARGS,
+                      "System has %d atoms, which is more than can be stored in checkpoint and trr "
+                      "files (max %" PRId64 ")",
+                      mtop.natoms,
+                      sc_checkpointMaxAtomCount);
+        }
+
+        // The XTC format has been updated to support up to 2^31-1 atoms, which is anyway the
+        // largest supported by GROMACS, so no need for any particular check here.
     }
 
     /* Check and update the hardware options for internal consistency */
@@ -1068,11 +1082,12 @@ int Mdrunner::mdrunner()
     // the task-deciding functions and will agree on the result
     // without needing to communicate.
     // The LBFGS minimizer, test-particle insertion, normal modes and shell dynamics don't support DD
+    const bool hasCustomParallelization =
+            (EI_TPI(inputrec->eI) || inputrec->eI == IntegrationAlgorithm::NM);
     const bool canUseDomainDecomposition =
-            !(inputrec->eI == IntegrationAlgorithm::LBFGS || EI_TPI(inputrec->eI)
-              || inputrec->eI == IntegrationAlgorithm::NM
-              || gmx_mtop_particletype_count(mtop)[ParticleType::Shell] > 0);
-    GMX_RELEASE_ASSERT(!PAR(cr) || canUseDomainDecomposition,
+            (inputrec->eI != IntegrationAlgorithm::LBFGS && !hasCustomParallelization
+             && gmx_mtop_particletype_count(mtop)[ParticleType::Shell] == 0);
+    GMX_RELEASE_ASSERT(!PAR(cr) || hasCustomParallelization || canUseDomainDecomposition,
                        "A parallel run should not arrive here without DD support");
 
     int useDDWithSingleRank = -1;
@@ -1441,6 +1456,9 @@ int Mdrunner::mdrunner()
     else
     {
         /* PME, if used, is done on all nodes with 1D decomposition */
+        cr->mpi_comm_mygroup = cr->mpiDefaultCommunicator;
+        cr->mpi_comm_mysim   = cr->mpiDefaultCommunicator;
+
         cr->nnodes     = cr->sizeOfDefaultCommunicator;
         cr->sim_nodeid = cr->rankInDefaultCommunicator;
         cr->nodeid     = cr->rankInDefaultCommunicator;
@@ -2095,7 +2113,7 @@ int Mdrunner::mdrunner()
 
         /* Energy terms and groups */
         gmx_enerdata_t enerd(mtop.groups.groups[SimulationAtomGroupType::EnergyOutput].size(),
-                             inputrec->fepvals->n_lambda);
+                             &inputrec->fepvals->all_lambda);
 
         // cos acceleration is only supported by md, but older tpr
         // files might still combine it with other integrators
diff --git a/patches/gromacs-2023.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp b/patches/gromacs-2023.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp
diff --git a/patches/gromacs-2023.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/modularsimulator/expandedensembleelement.cpp.preplumed
diff --git a/patches/gromacs-2023.diff/src/gromacs/taskassignment/decidegpuusage.cpp b/patches/gromacs-2023.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp
similarity index 98%
rename from patches/gromacs-2023.diff/src/gromacs/taskassignment/decidegpuusage.cpp
rename to patches/gromacs-2023.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp
index 680efa03c9..a83489910c 100644
--- a/patches/gromacs-2023.diff/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/patches/gromacs-2023.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -625,6 +625,8 @@ bool decideWhetherToUseGpuForUpdate(const bool           isDomainDecomposition,
     const bool pmeSpreadGatherUsesCpu = (pmeRunMode == PmeRunMode::CPU);
 
     std::string errorMessage;
+    // Flag to set if we do not want to log the error with `-update auto` (e.g., for non-GPU build)
+    bool silenceWarningMessageWithUpdateAuto = forceCpuUpdateDefault;
 
     if (isDomainDecomposition)
     {
@@ -664,14 +666,19 @@ bool decideWhetherToUseGpuForUpdate(const bool           isDomainDecomposition,
     {
         errorMessage +=
                 "Either PME or short-ranged non-bonded interaction tasks must run on the GPU.\n";
+        silenceWarningMessageWithUpdateAuto = true;
     }
     if (!gpusWereDetected)
     {
         errorMessage += "Compatible GPUs must have been found.\n";
+        silenceWarningMessageWithUpdateAuto = true;
     }
     if (!(GMX_GPU_CUDA || GMX_GPU_SYCL))
     {
         errorMessage += "Only CUDA and SYCL builds are supported.\n";
+        // Silence clang-analyzer deadcode.DeadStores warning about ignoring the previous assignments
+        GMX_UNUSED_VALUE(silenceWarningMessageWithUpdateAuto);
+        silenceWarningMessageWithUpdateAuto = true;
     }
     if (inputrec.eI != IntegrationAlgorithm::MD)
     {
@@ -768,7 +775,7 @@ bool decideWhetherToUseGpuForUpdate(const bool           isDomainDecomposition,
 
     if (!errorMessage.empty())
     {
-        if (updateTarget == TaskTarget::Auto && !forceCpuUpdateDefault)
+        if (updateTarget == TaskTarget::Auto && !silenceWarningMessageWithUpdateAuto)
         {
             GMX_LOG(mdlog.info)
                     .asParagraph()
diff --git a/patches/gromacs-2023.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed
similarity index 98%
rename from patches/gromacs-2023.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed
index 04eef745da..67386bdc5a 100644
--- a/patches/gromacs-2023.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed
+++ b/patches/gromacs-2023.2.diff/src/gromacs/taskassignment/decidegpuusage.cpp.preplumed
@@ -624,6 +624,8 @@ bool decideWhetherToUseGpuForUpdate(const bool           isDomainDecomposition,
     const bool pmeSpreadGatherUsesCpu = (pmeRunMode == PmeRunMode::CPU);
 
     std::string errorMessage;
+    // Flag to set if we do not want to log the error with `-update auto` (e.g., for non-GPU build)
+    bool silenceWarningMessageWithUpdateAuto = forceCpuUpdateDefault;
 
     if (isDomainDecomposition)
     {
@@ -663,14 +665,19 @@ bool decideWhetherToUseGpuForUpdate(const bool           isDomainDecomposition,
     {
         errorMessage +=
                 "Either PME or short-ranged non-bonded interaction tasks must run on the GPU.\n";
+        silenceWarningMessageWithUpdateAuto = true;
     }
     if (!gpusWereDetected)
     {
         errorMessage += "Compatible GPUs must have been found.\n";
+        silenceWarningMessageWithUpdateAuto = true;
     }
     if (!(GMX_GPU_CUDA || GMX_GPU_SYCL))
     {
         errorMessage += "Only CUDA and SYCL builds are supported.\n";
+        // Silence clang-analyzer deadcode.DeadStores warning about ignoring the previous assignments
+        GMX_UNUSED_VALUE(silenceWarningMessageWithUpdateAuto);
+        silenceWarningMessageWithUpdateAuto = true;
     }
     if (inputrec.eI != IntegrationAlgorithm::MD)
     {
@@ -762,7 +769,7 @@ bool decideWhetherToUseGpuForUpdate(const bool           isDomainDecomposition,
 
     if (!errorMessage.empty())
     {
-        if (updateTarget == TaskTarget::Auto && !forceCpuUpdateDefault)
+        if (updateTarget == TaskTarget::Auto && !silenceWarningMessageWithUpdateAuto)
         {
             GMX_LOG(mdlog.info)
                     .asParagraph()
diff --git a/patches/gromacs-2023.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h b/patches/gromacs-2023.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h
rename to patches/gromacs-2023.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h
diff --git a/patches/gromacs-2023.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed b/patches/gromacs-2023.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed
similarity index 100%
rename from patches/gromacs-2023.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed
rename to patches/gromacs-2023.2.diff/src/gromacs/taskassignment/include/gromacs/taskassignment/decidegpuusage.h.preplumed
diff --git a/patches/gromacs-2023.diff/cmake/gmxVersionInfo.cmake b/patches/gromacs-2023.diff/cmake/gmxVersionInfo.cmake
deleted file mode 100644
index 32d7239cec..0000000000
--- a/patches/gromacs-2023.diff/cmake/gmxVersionInfo.cmake
+++ /dev/null
@@ -1,471 +0,0 @@
-#
-# This file is part of the GROMACS molecular simulation package.
-#
-# Copyright 2014- The GROMACS Authors
-# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
-# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
-#
-# GROMACS is free software; you can redistribute it and/or
-# modify it under the terms of the GNU Lesser General Public License
-# as published by the Free Software Foundation; either version 2.1
-# of the License, or (at your option) any later version.
-#
-# GROMACS is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
-# Lesser General Public License for more details.
-#
-# You should have received a copy of the GNU Lesser General Public
-# License along with GROMACS; if not, see
-# https://www.gnu.org/licenses, or write to the Free Software Foundation,
-# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
-#
-# If you want to redistribute modifications to GROMACS, please
-# consider that scientific software is very special. Version
-# control is crucial - bugs must be traceable. We will be happy to
-# consider code for inclusion in the official distribution, but
-# derived work must not be called official GROMACS. Details are found
-# in the README & COPYING files - if they are missing, get the
-# official version at https://www.gromacs.org.
-#
-# To help us fund GROMACS development, we humbly ask that you cite
-# the research papers on the package. Check out https://www.gromacs.org.
-
-# Sets version information variables and provides CMake functions for
-# generating files based on them
-#
-# The following variables are derived from variables initialized by
-# https://cmake.org/cmake/help/latest/command/project.html#command:project
-#   GMX_VERSION_MAJOR      Major version number.
-#   GMX_VERSION_PATCH      Patch version number.
-#       Should always be defined: zero for, e.g., 2016.
-#
-# This script provides the following basic version variables that need to be
-# maintained manually:
-#   GMX_VERSION_SUFFIX     String suffix to add to numeric version string.
-#       "-dev" is automatically added when not building from a source package,
-#       and does not need to be kept here. This mechanism is not quite enough
-#       for building a tarball, but setting the CMake cache variable
-#       GMX_BUILD_TARBALL=on will suppress the addition of "-dev" to the
-#       version string.
-#   LIBRARY_SOVERSION_MAJOR so major version for the built libraries.
-#       Should be increased for each binary incompatible release. In GROMACS,
-#       the typical policy is to increase it at the start of the development
-#       cycle for each major/minor version change, but not for patch releases,
-#       even if the latter may not always be fully binary compatible.
-#       Table of historical values
-#         GROMACS     5.0    0
-#         GROMACS     5.1    1
-#         GROMACS     2016   2
-#         GROMACS     2018   3
-#         GROMACS     2019   4
-#         GROMACS     2020   5
-#         GROMACS     2021   6
-#         GROMACS     2022   7
-#         GROMACS     2023   8
-#   LIBRARY_SOVERSION_MINOR so minor version for the built libraries.
-#       Should be increased for each release that changes only the implementation.
-#       In GROMACS, the typical policy is to increase it for each patch version
-#       change, even if they may not always be fully binary compatible.
-#       If it is somehow clear that the ABI implementation has not changed
-#       in a patch release, this variable should not increase. Release candidate
-#       and beta versions will not increase this number, since nobody should
-#       write code against such versions.
-#   LIBRARY_VERSION        Full library version.
-#   REGRESSIONTEST_BRANCH  For builds not from source packages, name of the
-#       regressiontests branch at gerrit.gromacs.org whose HEAD can test this
-#       code, *if* this code is recent enough (i.e., contains all changes from
-#       the corresponding code branch that affects the regression test
-#       results). Even after a release branch is forked for the source
-#       repository, the correct regressiontests branch can still be main,
-#       because we do not fork it until behaviour needs to change.
-#   REGRESSIONTEST_MD5SUM
-#       The MD5 checksum of the regressiontest tarball. Only used when building
-#       from a source package.
-#   GMX_SOURCE_DOI_ID
-#       ID collected from Zenodo connected to the doi for a released version
-#       used to identify the source when building an official released version.
-#       This ID is used for the source code tarball.
-#   GMX_MANUAL_DOI_ID
-#       Same as above, but for the reference manual.
-# They are collected into a single section below.
-# The following variables are set based on these:
-#   GMX_VERSION            String composed from GMX_VERSION_* numeric variables
-#       above. Example: 4.6.1, 5.0, 2016
-#   GMX_VERSION_STRING     String with GMX_VERSION suffixed with the given
-#       suffix and possibly "-dev" for builds not from a source package.
-#   GMX_VERSION_NUMERIC    Numeric version number (e.g., 40601 for 4.6.1, 20160001 for 2016.1).
-#   GMX_API_VERSION        Numeric API version.
-#       This is currently set automatically to GMX_VERSION_NUMERIC, but may
-#       become manually maintained in the future if there will be releases
-#       where the API does not change, but programs/libraries do.
-#       In such a case, this should be the first version where the current API
-#       appeared.
-#   REGRESSIONTEST_VERSION For source packages, version number of the
-#       matching regressiontests tarball.  Not used for builds not from source
-#       packages.
-# The latter two are used to generate gromacs/version.h to allow software
-# written against the GROMACS API to provide some #ifdef'ed code to support
-# multiple GROMACS versions.
-#
-# This script also declares machinery to generate and obtain version
-# information from a git repository.  This is enabled by default if the source
-# tree is a git, but can be disabled with
-#   GMX_GIT_VERSION_INFO           Advanced CMake variable to disable git
-#                                  version info generation.
-# If the version generation is disabled, then the source and manual doi
-# will be based on the stored values for the ID.
-# The main interface to this machinery is the gmx_configure_version_file()
-# CMake function.  The signature is
-#   gmx_configure_version_file(<input> <output>
-#                              [REMOTE_HASH]
-#                              [TARGET <target>]
-#                              [COMMENT <comment>])
-#   <input>      Specify the input and output files as for configure_file().
-#   <output>     The configuration is done with configure_file(... @ONLY) with
-#                the following variables defined (as well as all the
-#                GMX_VERSION* variables from above):
-#                  GMX_VERSION_STRING_FULL
-#                  GMX_VERSION_FULL_HASH
-#                  GMX_VERSION_CENTRAL_BASE_HASH
-#                The output file is created during build time, so any dependent
-#                targets should specify it as a dependency.
-#   REMOTE_HASH  Currently, this has no effect, but it signifies that the
-#                <input> file is using the CENTRAL_BASE_HASH variable.
-#                This variable is much more expensive to initialize than the
-#                others, so this allows local changes in this file to only
-#                compute that value when required if that becomes necessary.
-#   TARGET       By default, this function uses add_custom_command() to
-#                generate the output file.  If TARGET is specified, then
-#                add_custom_target() is used to create a target with the given
-#                name <target> that runs this custom command.  Use this if
-#                the same file will be used for multiple downstream targets,
-#                or if the explicit target for the file is otherwise
-#                necessary.
-#   COMMENT      Set a custom comment to be shown when building the rule
-#                (see add_custom_command(... COMMENT <comment>)).
-# As an alternative to using this script, also the following variables are
-# provided (can be useful when generating more complex CMake scripts that do
-# build-time tasks):
-#   VERSION_INFO_CMAKE_SCRIPT
-#       Absolute path to a CMake script that can be included using include()
-#       to declare the GMX_VERSION_* variables documented for
-#       gmx_configure_version_file().
-#   VERSION_INFO_DEPS
-#       If a custom command depends on VERSION_INFO_CMAKE_SCRIPT, then it
-#       should add ${VERSION_INFO_DEPS} to its DEPENDS list to get the
-#       appropriate dependencies.
-# TODO: If someone wants to add a custom target that depends on
-# VERSION_INFO_CMAKE_SCRIPT, a separate variable may be needed for those
-# dependencies.
-#
-# The version string printed by 'gmx -version' (and also printed in the startup
-# header) can provide useful information for, e.g., diagnosing bug reports and
-# identifying what exact version the user was using.  The following formats are
-# possible (with examples given for a particular version):
-#   2018.1       Plain version number without any suffix signifies a build from
-#                a released source tarball.
-#   2018.1-dev   '-dev' suffix signifies all other builds. If there is no other
-#                information, either the user built the code outside any git
-#                repository, or disabled the version info generation.
-#   2018.1-dev-YYYYMMDD-1234abc
-#                The YYYYMMDD part shows the commit date (not author date) of
-#                the HEAD commit from which the code was built.  The abbreviated
-#                hash is the hash of that commit (the full hash is available in
-#                'gmx -version' output).
-#                If the HEAD hash is not identified as coming from branches in
-#                "authoritative" GROMACS repositories, 'gmx -version' will show
-#                the nearest ancestor commit that is identified as such (but see
-#                the '-local' and '-unknown' suffixes below).
-#   2018.1-dev-YYYYMMDD-1234abc-dirty
-#                As above, but there were local modifications in the source tree
-#                when the code was built.
-#   2018.1-dev-YYYYMMDD-1234abc-unknown
-#                As above, but there were no remotes in the repository that
-#                could be identified as "authoritative" GROMACS repositories.
-#                This happens if the code is not cloned from git.gromacs.org
-#                or gerrit.gromacs.org.
-#   2018.1-dev-YYYYMMDD-1234abc-local
-#                As above, but there were no commits in the recent history of
-#                the branch that could be identified as coming from
-#                "authoritative" GROMACS repositories.  This should be
-#                relatively rare.
-#
-# Other variables set here are not intended for use outside this file.
-# The scripts gmxGenerateVersionInfo.cmake and gmxConfigureVersionInfo.cmake
-# are used internally by this machinery, as well as VersionInfo.cmake.cmakein.
-
-#####################################################################
-# Derived version info.
-# Ref https://cmake.org/cmake/help/latest/command/project.html#command:project
-set(GMX_VERSION_MAJOR ${Gromacs_VERSION_MAJOR})
-set(GMX_VERSION_PATCH ${Gromacs_VERSION_MINOR})
-
-#####################################################################
-# Manually maintained version info
-
-# The suffix is used mainly for betas and release
-# candidates, where it signifies the most recent such release from
-# this branch; it will be empty before the first such release, as well
-# as after the final release is out.
-set(GMX_VERSION_SUFFIX "")
-
-# Conventionally with libtool, any ABI change must change the major
-# version number, the minor version number should change if it's just
-# the implementation that has been altered, and the third number
-# counts the number of old major versions that will still run if
-# linked to this library (i.e. it is not a patch number). See the
-# above descriptions of LIBRARY_SOVERSION_* for policy for changes
-# here. The important thing is to minimize the chance of third-party
-# code being able to dynamically link with a version of libgromacs
-# that might not work.
-set(LIBRARY_SOVERSION_MAJOR 8)
-set(LIBRARY_SOVERSION_MINOR 0)
-set(LIBRARY_VERSION ${LIBRARY_SOVERSION_MAJOR}.${LIBRARY_SOVERSION_MINOR}.0)
-
-#####################################################################
-# General version management based on manually set numbers
-
-if (GMX_VERSION_PATCH)
-    set(GMX_VERSION "${GMX_VERSION_MAJOR}.${GMX_VERSION_PATCH}")
-else()
-    set(GMX_VERSION "${GMX_VERSION_MAJOR}")
-endif()
-# Set REGRESSIONTEST_VERSION before further modification to version info.
-set(REGRESSIONTEST_VERSION "${GMX_VERSION}${GMX_VERSION_SUFFIX}")
-
-# Initialize version string.
-# Note: Forks that use the suffixing feature later change GMX_VERSION_STRING
-# Ref: https://gitlab.com/gromacs/gromacs/-/merge_requests/2587
-set(GMX_VERSION_STRING "${REGRESSIONTEST_VERSION}")
-set(REGRESSIONTEST_BRANCH "release-2023")
-# Follow the relevant part of the release checklist at
-# https://gitlab.com/gromacs/gromacs/-/wikis/Release-checklist#how-to-build-a-regressiontests-tarball
-# in order to have it build the regressiontests tarball with all the
-# right version naming. The version number and suffix goes into the
-# directory name within the regressiontests tarball, which affects the
-# md5sum of the tarball. The matching md5sum has to go here, and if it
-# isn't right the real release workflow will report a failure.
-set(REGRESSIONTEST_MD5SUM "f697cb2624e332aa6a4ea990990a4682" CACHE INTERNAL "MD5 sum of the regressiontests tarball for this GROMACS version")
-
-# If you are making a custom fork of GROMACS, please describe your
-# fork, perhaps with its version number, in the value of
-# GMX_VERSION_STRING_OF_FORK here. This string will appear in the
-# header of log files that mdrun writes. This will help you, your
-# users, your system administrators, your maintainers and the
-# maintainers of GROMACS core understand how to troubleshoot and
-# reproduce potential problems.
-#
-# If you are distributing a patch to GROMACS, then this change would
-# be great as part of your patch. Otherwise for personal use, you can
-# also just set a CMake cache variable.
-set(GMX_VERSION_STRING_OF_FORK plumed-2.9.0-dev CACHE INTERNAL
-    "Version string for forks of GROMACS to set to describe themselves")
-mark_as_advanced(GMX_VERSION_STRING_OF_FORK)
-if (GMX_VERSION_STRING_OF_FORK)
-    # Remove dashes from GMX_VERSION_STRING_OF_FORK to avoid confusing pkg-config. Issue #4363
-    string(REPLACE "-" "_" _VERSION_STRING_OF_FORK_CLEAN "${GMX_VERSION_STRING_OF_FORK}")
-    set(GMX_VERSION_STRING "${GMX_VERSION_STRING}-${_VERSION_STRING_OF_FORK_CLEAN}")
-endif()
-
-option(GMX_BUILD_TARBALL "Build tarball without -dev version suffix" OFF)
-mark_as_advanced(GMX_BUILD_TARBALL)
-if (NOT SOURCE_IS_SOURCE_DISTRIBUTION AND
-    NOT GMX_BUILD_TARBALL)
-    set(GMX_VERSION_STRING "${GMX_VERSION_STRING}-dev")
-endif()
-
-math(EXPR GMX_VERSION_NUMERIC
-     "${GMX_VERSION_MAJOR}*10000 + ${GMX_VERSION_PATCH}")
-set(GMX_API_VERSION ${GMX_VERSION_NUMERIC})
-
-# Set those values only in release versions, after getting the identifiers
-# from Zenodo for the manual and source code
-# Has to be done by hand before every final release
-# Use force to override anything given as a cmake command line input
-# Actual input depends on the GMX_VERSION_STRING_OF_FORK variable being set or not.
-# If it is set, we always default to an empty string, otherwise to the value set for the release build.
-if (GMX_VERSION_STRING_OF_FORK)
-    set(GMX_MANUAL_DOI_INTERNAL "")
-    set(GMX_SOURCE_DOI_INTERNAL "")
-else()
-    set(GMX_MANUAL_DOI_INTERNAL "10.5281/zenodo.7588711") # Set correct doi string here
-    set(GMX_SOURCE_DOI_INTERNAL "10.5281/zenodo.7588619") # Set correct doi string here
-endif()
-set(GMX_MANUAL_DOI ${GMX_MANUAL_DOI_INTERNAL} CACHE INTERNAL "reserved doi for GROMACS manual" FORCE)
-set(GMX_SOURCE_DOI ${GMX_SOURCE_DOI_INTERNAL} CACHE INTERNAL "reserved doi for GROMACS source code" FORCE)
-
-#####################################################################
-# git version info management
-
-# There can be clusters where git and CMake can run on nodes where the other is
-# not available, accessing the same source tree.
-# Should be unlikely, but doesn't hurt to check.
-set(_git_info_default OFF)
-if (SOURCE_IS_GIT_REPOSITORY)
-    find_package(Git)
-    if (GIT_FOUND)
-        set(_git_info_default ON)
-    endif()
-endif()
-option(GMX_GIT_VERSION_INFO "Generate git version information" ${_git_info_default})
-mark_as_advanced(GMX_GIT_VERSION_INFO)
-# Detect preconditions for version info generation if it is requested.
-if (GMX_GIT_VERSION_INFO)
-    if (NOT SOURCE_IS_GIT_REPOSITORY)
-        message(FATAL_ERROR
-            "Cannot generate git version information from source tree not under git. "
-            "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
-    endif()
-    # We need at least git v1.5.3 be able to parse git's date output.
-    if (NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
-        message(FATAL_ERROR
-            "No compatible git version found (>= 1.5.3 required). "
-            "Won't be able to generate development version information. "
-            "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
-    endif()
-endif()
-
-include(gmxCustomCommandUtilities)
-include(FindPythonModule)
-# The first two are also for use outside this file, encapsulating the details
-# of how to use the generated VersionInfo.cmake.
-set(VERSION_INFO_CMAKE_FILE   ${PROJECT_BINARY_DIR}/VersionInfo.cmake)
-set(VERSION_INFO_DEPS         ${VERSION_INFO_CMAKE_FILE})
-# Capture the location of the necessary files in internal variables for use in
-# the function below.
-set(VERSION_INFO_CMAKEIN_FILE     ${CMAKE_CURRENT_LIST_DIR}/VersionInfo.cmake.cmakein)
-set(VERSION_INFO_CONFIGURE_SCRIPT ${CMAKE_CURRENT_LIST_DIR}/gmxConfigureVersionInfo.cmake)
-
-# Rules to create the VersionInfo.cmake file.
-# For git info, the sequence is:
-#   1. (configure time) VersionInfo.cmake.cmakein -> VersionInfo-partial.cmake.cmakein
-#        - Set all variables that are known at configure time.
-#   2. (build time)     VersionInfo-partial.cmake.cmakein -> VersionInfo.cmake
-#        - Set variables that may change as result of repository state changes
-#          (i.e., everything that requires running git).
-#        - Runs every time as a git-version-info target, but the output file
-#          timestamp only changes if its contents actually change.
-#        - Depending on the native build system, this may run once per build
-#          or once per each time it is required for step 3.
-#   3. (build time)     VersionInfo.cmake -> other files
-#        - Set variables in files specified with gmx_configure_version_file()
-#          using the values generated in step 2.
-#        - Each file runs as a custom command that depends on the previous
-#          steps, and runs only if the VersionInfo.cmake file is newer than the
-#          output file.
-# Without git info, the sequence is:
-#  1. (configure time) VersionInfo.cmake.cmakein -> VersionInfo.cmake
-#        - Everything is known at configure time, so the output is generated
-#          immediately with all variables set (git info will be empty).
-#  2. (build time)     VersionInfo.cmake -> other files
-#        - As with git info, processes files from gmx_configure_version_file().
-#        - These are again custom commands that depend on the output from
-#          step 1, so they get regenerated only when the static version info
-#          changes.
-#
-# Note that VersionInfo-partial.cmake is also used to transfer version
-# information between GitLab CI jobs for release and documentation builds.
-
-# Configure information known at this time into a partially filled
-# version info file.
-set(VERSION_INFO_CMAKEIN_FILE_PARTIAL
-    ${PROJECT_BINARY_DIR}/VersionInfo-partial.cmake.cmakein)
-# Leave these to be substituted by the targets below.
-set(GMX_VERSION_STRING_FULL       "\@GMX_VERSION_STRING_FULL\@")
-
-if (GMX_GIT_VERSION_INFO)
-    # Leave these to be substituted by the custom target below.
-    # Specific for building from git.
-    set(GMX_VERSION_FULL_HASH         "\@GMX_VERSION_FULL_HASH\@")
-    set(GMX_VERSION_CENTRAL_BASE_HASH "\@GMX_VERSION_CENTRAL_BASE_HASH\@")
-    # If generating the version info, create a target that runs on every build
-    # and does the actual git calls, storing the results into a CMake script.
-    # This needs to be run at build time to update the version information
-    # properly when the git hash changes, but the build system does not.
-    # All targets added by gmx_configure_version_file() use the information
-    # from this script to get their variables from, removing the need to run
-    # git multiple times and simplifying reuse for other purposes.
-    gmx_add_custom_output_target(git-version-info RUN_ALWAYS
-        OUTPUT ${VERSION_INFO_CMAKE_FILE}
-        COMMAND ${CMAKE_COMMAND}
-            -D GIT_EXECUTABLE=${GIT_EXECUTABLE}
-            -D PROJECT_VERSION=${GMX_VERSION_STRING}
-            -D PROJECT_SOURCE_DIR=${PROJECT_SOURCE_DIR}
-            -D VERSION_CMAKEIN=${VERSION_INFO_CMAKEIN_FILE_PARTIAL}
-            -D VERSION_OUT=${VERSION_INFO_CMAKE_FILE}
-            -P ${CMAKE_CURRENT_LIST_DIR}/gmxGenerateVersionInfo.cmake
-        WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
-        COMMENT "Generating git version information")
-    list(APPEND VERSION_INFO_DEPS git-version-info)
-else()
-    # Leave these to be substituted by the custom target below.
-    # Specific for building from source tarball.
-    gmx_add_custom_output_target(release-version-info RUN_ALWAYS
-        OUTPUT ${VERSION_INFO_CMAKE_FILE}
-        COMMAND ${CMAKE_COMMAND}
-            -D PYTHON_EXECUTABLE=${PYTHON_EXECUTABLE}
-            -D PROJECT_VERSION=${GMX_VERSION_STRING}
-            -D PROJECT_SOURCE_DIR=${PROJECT_SOURCE_DIR}
-            -D VERSION_CMAKEIN=${VERSION_INFO_CMAKEIN_FILE_PARTIAL}
-            -D VERSION_OUT=${VERSION_INFO_CMAKE_FILE}
-            -D VERSION_STRING_OF_FORK=${GMX_VERSION_STRING_OF_FORK}
-            -P ${CMAKE_CURRENT_LIST_DIR}/gmxGenerateVersionInfoWithoutGit.cmake
-        WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
-        COMMENT "Generating release version information")
-    list(APPEND VERSION_INFO_DEPS release-version-info)
-endif()
-configure_file(${VERSION_INFO_CMAKEIN_FILE}
-               ${VERSION_INFO_CMAKEIN_FILE_PARTIAL}
-               @ONLY)
-unset(GMX_VERSION_STRING_FULL)
-unset(GMX_VERSION_FULL_HASH)
-unset(GMX_VERSION_CENTRAL_BASE_HASH)
-
-# The main user-visible interface to the machinery.
-# See documentation at the top of the script.
-function (gmx_configure_version_file INFILE OUTFILE)
-    include(CMakeParseArguments)
-    set(_options REMOTE_HASH)
-    set(_one_value_args COMMENT TARGET)
-    set(_multi_value_args EXTRA_VARS)
-    cmake_parse_arguments(
-        ARG "${_options}" "${_one_value_args}" "${_multi_value_args}" ${ARGN})
-    if (ARG_UNPARSED_ARGUMENTS)
-        message(FATAL_ERROR "Unknown arguments: ${ARG_UNPARSED_ARGUMENTS}")
-    endif()
-    # Some callers may pass partial paths that do not really make sense,
-    # so create a default comment that only contains the actual file name.
-    get_filename_component(_basename ${OUTFILE} NAME)
-    set(_comment "Generating ${_basename}")
-    if (ARG_COMMENT)
-        set(_comment ${ARG_COMMENT})
-    endif()
-    # Mimic configure_file()
-    if (NOT IS_ABSOLUTE ${INFILE})
-        set(INFILE ${CMAKE_CURRENT_SOURCE_DIR}/${INFILE})
-    endif()
-    # Create command-line definitions for the requested variables
-    set(_extra_var_defines)
-    foreach(_var ${ARG_EXTRA_VARS})
-        list(APPEND _extra_var_defines -D "${_var}=${${_var}}")
-    endforeach()
-    # The touch command is necessary to ensure that after the target is run,
-    # the timestamp is newer than in the input files.
-    add_custom_command(OUTPUT ${OUTFILE}
-        COMMAND ${CMAKE_COMMAND}
-            -D VERSION_VARIABLES=${VERSION_INFO_CMAKE_FILE}
-            -D VERSION_CMAKEIN=${INFILE}
-            -D VERSION_OUT=${OUTFILE}
-            ${_extra_var_defines}
-            -P ${VERSION_INFO_CONFIGURE_SCRIPT}
-        COMMAND ${CMAKE_COMMAND} -E touch ${OUTFILE}
-        WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-        DEPENDS ${INFILE} ${VERSION_INFO_DEPS} ${VERSION_INFO_CONFIGURE_SCRIPT}
-        COMMENT "${_comment}"
-        VERBATIM)
-    if (ARG_TARGET)
-        add_custom_target(${ARG_TARGET} DEPENDS ${OUTFILE} VERBATIM)
-        gmx_set_custom_target_output(${ARG_TARGET} ${OUTFILE})
-    endif()
-endfunction()
diff --git a/patches/gromacs-2023.diff/cmake/gmxVersionInfo.cmake.preplumed b/patches/gromacs-2023.diff/cmake/gmxVersionInfo.cmake.preplumed
deleted file mode 100644
index 22da2adc01..0000000000
--- a/patches/gromacs-2023.diff/cmake/gmxVersionInfo.cmake.preplumed
+++ /dev/null
@@ -1,471 +0,0 @@
-#
-# This file is part of the GROMACS molecular simulation package.
-#
-# Copyright 2014- The GROMACS Authors
-# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
-# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
-#
-# GROMACS is free software; you can redistribute it and/or
-# modify it under the terms of the GNU Lesser General Public License
-# as published by the Free Software Foundation; either version 2.1
-# of the License, or (at your option) any later version.
-#
-# GROMACS is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
-# Lesser General Public License for more details.
-#
-# You should have received a copy of the GNU Lesser General Public
-# License along with GROMACS; if not, see
-# https://www.gnu.org/licenses, or write to the Free Software Foundation,
-# Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
-#
-# If you want to redistribute modifications to GROMACS, please
-# consider that scientific software is very special. Version
-# control is crucial - bugs must be traceable. We will be happy to
-# consider code for inclusion in the official distribution, but
-# derived work must not be called official GROMACS. Details are found
-# in the README & COPYING files - if they are missing, get the
-# official version at https://www.gromacs.org.
-#
-# To help us fund GROMACS development, we humbly ask that you cite
-# the research papers on the package. Check out https://www.gromacs.org.
-
-# Sets version information variables and provides CMake functions for
-# generating files based on them
-#
-# The following variables are derived from variables initialized by
-# https://cmake.org/cmake/help/latest/command/project.html#command:project
-#   GMX_VERSION_MAJOR      Major version number.
-#   GMX_VERSION_PATCH      Patch version number.
-#       Should always be defined: zero for, e.g., 2016.
-#
-# This script provides the following basic version variables that need to be
-# maintained manually:
-#   GMX_VERSION_SUFFIX     String suffix to add to numeric version string.
-#       "-dev" is automatically added when not building from a source package,
-#       and does not need to be kept here. This mechanism is not quite enough
-#       for building a tarball, but setting the CMake cache variable
-#       GMX_BUILD_TARBALL=on will suppress the addition of "-dev" to the
-#       version string.
-#   LIBRARY_SOVERSION_MAJOR so major version for the built libraries.
-#       Should be increased for each binary incompatible release. In GROMACS,
-#       the typical policy is to increase it at the start of the development
-#       cycle for each major/minor version change, but not for patch releases,
-#       even if the latter may not always be fully binary compatible.
-#       Table of historical values
-#         GROMACS     5.0    0
-#         GROMACS     5.1    1
-#         GROMACS     2016   2
-#         GROMACS     2018   3
-#         GROMACS     2019   4
-#         GROMACS     2020   5
-#         GROMACS     2021   6
-#         GROMACS     2022   7
-#         GROMACS     2023   8
-#   LIBRARY_SOVERSION_MINOR so minor version for the built libraries.
-#       Should be increased for each release that changes only the implementation.
-#       In GROMACS, the typical policy is to increase it for each patch version
-#       change, even if they may not always be fully binary compatible.
-#       If it is somehow clear that the ABI implementation has not changed
-#       in a patch release, this variable should not increase. Release candidate
-#       and beta versions will not increase this number, since nobody should
-#       write code against such versions.
-#   LIBRARY_VERSION        Full library version.
-#   REGRESSIONTEST_BRANCH  For builds not from source packages, name of the
-#       regressiontests branch at gerrit.gromacs.org whose HEAD can test this
-#       code, *if* this code is recent enough (i.e., contains all changes from
-#       the corresponding code branch that affects the regression test
-#       results). Even after a release branch is forked for the source
-#       repository, the correct regressiontests branch can still be main,
-#       because we do not fork it until behaviour needs to change.
-#   REGRESSIONTEST_MD5SUM
-#       The MD5 checksum of the regressiontest tarball. Only used when building
-#       from a source package.
-#   GMX_SOURCE_DOI_ID
-#       ID collected from Zenodo connected to the doi for a released version
-#       used to identify the source when building an official released version.
-#       This ID is used for the source code tarball.
-#   GMX_MANUAL_DOI_ID
-#       Same as above, but for the reference manual.
-# They are collected into a single section below.
-# The following variables are set based on these:
-#   GMX_VERSION            String composed from GMX_VERSION_* numeric variables
-#       above. Example: 4.6.1, 5.0, 2016
-#   GMX_VERSION_STRING     String with GMX_VERSION suffixed with the given
-#       suffix and possibly "-dev" for builds not from a source package.
-#   GMX_VERSION_NUMERIC    Numeric version number (e.g., 40601 for 4.6.1, 20160001 for 2016.1).
-#   GMX_API_VERSION        Numeric API version.
-#       This is currently set automatically to GMX_VERSION_NUMERIC, but may
-#       become manually maintained in the future if there will be releases
-#       where the API does not change, but programs/libraries do.
-#       In such a case, this should be the first version where the current API
-#       appeared.
-#   REGRESSIONTEST_VERSION For source packages, version number of the
-#       matching regressiontests tarball.  Not used for builds not from source
-#       packages.
-# The latter two are used to generate gromacs/version.h to allow software
-# written against the GROMACS API to provide some #ifdef'ed code to support
-# multiple GROMACS versions.
-#
-# This script also declares machinery to generate and obtain version
-# information from a git repository.  This is enabled by default if the source
-# tree is a git, but can be disabled with
-#   GMX_GIT_VERSION_INFO           Advanced CMake variable to disable git
-#                                  version info generation.
-# If the version generation is disabled, then the source and manual doi
-# will be based on the stored values for the ID.
-# The main interface to this machinery is the gmx_configure_version_file()
-# CMake function.  The signature is
-#   gmx_configure_version_file(<input> <output>
-#                              [REMOTE_HASH]
-#                              [TARGET <target>]
-#                              [COMMENT <comment>])
-#   <input>      Specify the input and output files as for configure_file().
-#   <output>     The configuration is done with configure_file(... @ONLY) with
-#                the following variables defined (as well as all the
-#                GMX_VERSION* variables from above):
-#                  GMX_VERSION_STRING_FULL
-#                  GMX_VERSION_FULL_HASH
-#                  GMX_VERSION_CENTRAL_BASE_HASH
-#                The output file is created during build time, so any dependent
-#                targets should specify it as a dependency.
-#   REMOTE_HASH  Currently, this has no effect, but it signifies that the
-#                <input> file is using the CENTRAL_BASE_HASH variable.
-#                This variable is much more expensive to initialize than the
-#                others, so this allows local changes in this file to only
-#                compute that value when required if that becomes necessary.
-#   TARGET       By default, this function uses add_custom_command() to
-#                generate the output file.  If TARGET is specified, then
-#                add_custom_target() is used to create a target with the given
-#                name <target> that runs this custom command.  Use this if
-#                the same file will be used for multiple downstream targets,
-#                or if the explicit target for the file is otherwise
-#                necessary.
-#   COMMENT      Set a custom comment to be shown when building the rule
-#                (see add_custom_command(... COMMENT <comment>)).
-# As an alternative to using this script, also the following variables are
-# provided (can be useful when generating more complex CMake scripts that do
-# build-time tasks):
-#   VERSION_INFO_CMAKE_SCRIPT
-#       Absolute path to a CMake script that can be included using include()
-#       to declare the GMX_VERSION_* variables documented for
-#       gmx_configure_version_file().
-#   VERSION_INFO_DEPS
-#       If a custom command depends on VERSION_INFO_CMAKE_SCRIPT, then it
-#       should add ${VERSION_INFO_DEPS} to its DEPENDS list to get the
-#       appropriate dependencies.
-# TODO: If someone wants to add a custom target that depends on
-# VERSION_INFO_CMAKE_SCRIPT, a separate variable may be needed for those
-# dependencies.
-#
-# The version string printed by 'gmx -version' (and also printed in the startup
-# header) can provide useful information for, e.g., diagnosing bug reports and
-# identifying what exact version the user was using.  The following formats are
-# possible (with examples given for a particular version):
-#   2018.1       Plain version number without any suffix signifies a build from
-#                a released source tarball.
-#   2018.1-dev   '-dev' suffix signifies all other builds. If there is no other
-#                information, either the user built the code outside any git
-#                repository, or disabled the version info generation.
-#   2018.1-dev-YYYYMMDD-1234abc
-#                The YYYYMMDD part shows the commit date (not author date) of
-#                the HEAD commit from which the code was built.  The abbreviated
-#                hash is the hash of that commit (the full hash is available in
-#                'gmx -version' output).
-#                If the HEAD hash is not identified as coming from branches in
-#                "authoritative" GROMACS repositories, 'gmx -version' will show
-#                the nearest ancestor commit that is identified as such (but see
-#                the '-local' and '-unknown' suffixes below).
-#   2018.1-dev-YYYYMMDD-1234abc-dirty
-#                As above, but there were local modifications in the source tree
-#                when the code was built.
-#   2018.1-dev-YYYYMMDD-1234abc-unknown
-#                As above, but there were no remotes in the repository that
-#                could be identified as "authoritative" GROMACS repositories.
-#                This happens if the code is not cloned from git.gromacs.org
-#                or gerrit.gromacs.org.
-#   2018.1-dev-YYYYMMDD-1234abc-local
-#                As above, but there were no commits in the recent history of
-#                the branch that could be identified as coming from
-#                "authoritative" GROMACS repositories.  This should be
-#                relatively rare.
-#
-# Other variables set here are not intended for use outside this file.
-# The scripts gmxGenerateVersionInfo.cmake and gmxConfigureVersionInfo.cmake
-# are used internally by this machinery, as well as VersionInfo.cmake.cmakein.
-
-#####################################################################
-# Derived version info.
-# Ref https://cmake.org/cmake/help/latest/command/project.html#command:project
-set(GMX_VERSION_MAJOR ${Gromacs_VERSION_MAJOR})
-set(GMX_VERSION_PATCH ${Gromacs_VERSION_MINOR})
-
-#####################################################################
-# Manually maintained version info
-
-# The suffix is used mainly for betas and release
-# candidates, where it signifies the most recent such release from
-# this branch; it will be empty before the first such release, as well
-# as after the final release is out.
-set(GMX_VERSION_SUFFIX "")
-
-# Conventionally with libtool, any ABI change must change the major
-# version number, the minor version number should change if it's just
-# the implementation that has been altered, and the third number
-# counts the number of old major versions that will still run if
-# linked to this library (i.e. it is not a patch number). See the
-# above descriptions of LIBRARY_SOVERSION_* for policy for changes
-# here. The important thing is to minimize the chance of third-party
-# code being able to dynamically link with a version of libgromacs
-# that might not work.
-set(LIBRARY_SOVERSION_MAJOR 8)
-set(LIBRARY_SOVERSION_MINOR 0)
-set(LIBRARY_VERSION ${LIBRARY_SOVERSION_MAJOR}.${LIBRARY_SOVERSION_MINOR}.0)
-
-#####################################################################
-# General version management based on manually set numbers
-
-if (GMX_VERSION_PATCH)
-    set(GMX_VERSION "${GMX_VERSION_MAJOR}.${GMX_VERSION_PATCH}")
-else()
-    set(GMX_VERSION "${GMX_VERSION_MAJOR}")
-endif()
-# Set REGRESSIONTEST_VERSION before further modification to version info.
-set(REGRESSIONTEST_VERSION "${GMX_VERSION}${GMX_VERSION_SUFFIX}")
-
-# Initialize version string.
-# Note: Forks that use the suffixing feature later change GMX_VERSION_STRING
-# Ref: https://gitlab.com/gromacs/gromacs/-/merge_requests/2587
-set(GMX_VERSION_STRING "${REGRESSIONTEST_VERSION}")
-set(REGRESSIONTEST_BRANCH "release-2023")
-# Follow the relevant part of the release checklist at
-# https://gitlab.com/gromacs/gromacs/-/wikis/Release-checklist#how-to-build-a-regressiontests-tarball
-# in order to have it build the regressiontests tarball with all the
-# right version naming. The version number and suffix goes into the
-# directory name within the regressiontests tarball, which affects the
-# md5sum of the tarball. The matching md5sum has to go here, and if it
-# isn't right the real release workflow will report a failure.
-set(REGRESSIONTEST_MD5SUM "f697cb2624e332aa6a4ea990990a4682" CACHE INTERNAL "MD5 sum of the regressiontests tarball for this GROMACS version")
-
-# If you are making a custom fork of GROMACS, please describe your
-# fork, perhaps with its version number, in the value of
-# GMX_VERSION_STRING_OF_FORK here. This string will appear in the
-# header of log files that mdrun writes. This will help you, your
-# users, your system administrators, your maintainers and the
-# maintainers of GROMACS core understand how to troubleshoot and
-# reproduce potential problems.
-#
-# If you are distributing a patch to GROMACS, then this change would
-# be great as part of your patch. Otherwise for personal use, you can
-# also just set a CMake cache variable.
-set(GMX_VERSION_STRING_OF_FORK "" CACHE INTERNAL
-    "Version string for forks of GROMACS to set to describe themselves")
-mark_as_advanced(GMX_VERSION_STRING_OF_FORK)
-if (GMX_VERSION_STRING_OF_FORK)
-    # Remove dashes from GMX_VERSION_STRING_OF_FORK to avoid confusing pkg-config. Issue #4363
-    string(REPLACE "-" "_" _VERSION_STRING_OF_FORK_CLEAN "${GMX_VERSION_STRING_OF_FORK}")
-    set(GMX_VERSION_STRING "${GMX_VERSION_STRING}-${_VERSION_STRING_OF_FORK_CLEAN}")
-endif()
-
-option(GMX_BUILD_TARBALL "Build tarball without -dev version suffix" OFF)
-mark_as_advanced(GMX_BUILD_TARBALL)
-if (NOT SOURCE_IS_SOURCE_DISTRIBUTION AND
-    NOT GMX_BUILD_TARBALL)
-    set(GMX_VERSION_STRING "${GMX_VERSION_STRING}-dev")
-endif()
-
-math(EXPR GMX_VERSION_NUMERIC
-     "${GMX_VERSION_MAJOR}*10000 + ${GMX_VERSION_PATCH}")
-set(GMX_API_VERSION ${GMX_VERSION_NUMERIC})
-
-# Set those values only in release versions, after getting the identifiers
-# from Zenodo for the manual and source code
-# Has to be done by hand before every final release
-# Use force to override anything given as a cmake command line input
-# Actual input depends on the GMX_VERSION_STRING_OF_FORK variable being set or not.
-# If it is set, we always default to an empty string, otherwise to the value set for the release build.
-if (GMX_VERSION_STRING_OF_FORK)
-    set(GMX_MANUAL_DOI_INTERNAL "")
-    set(GMX_SOURCE_DOI_INTERNAL "")
-else()
-    set(GMX_MANUAL_DOI_INTERNAL "10.5281/zenodo.7588711") # Set correct doi string here
-    set(GMX_SOURCE_DOI_INTERNAL "10.5281/zenodo.7588619") # Set correct doi string here
-endif()
-set(GMX_MANUAL_DOI ${GMX_MANUAL_DOI_INTERNAL} CACHE INTERNAL "reserved doi for GROMACS manual" FORCE)
-set(GMX_SOURCE_DOI ${GMX_SOURCE_DOI_INTERNAL} CACHE INTERNAL "reserved doi for GROMACS source code" FORCE)
-
-#####################################################################
-# git version info management
-
-# There can be clusters where git and CMake can run on nodes where the other is
-# not available, accessing the same source tree.
-# Should be unlikely, but doesn't hurt to check.
-set(_git_info_default OFF)
-if (SOURCE_IS_GIT_REPOSITORY)
-    find_package(Git)
-    if (GIT_FOUND)
-        set(_git_info_default ON)
-    endif()
-endif()
-option(GMX_GIT_VERSION_INFO "Generate git version information" ${_git_info_default})
-mark_as_advanced(GMX_GIT_VERSION_INFO)
-# Detect preconditions for version info generation if it is requested.
-if (GMX_GIT_VERSION_INFO)
-    if (NOT SOURCE_IS_GIT_REPOSITORY)
-        message(FATAL_ERROR
-            "Cannot generate git version information from source tree not under git. "
-            "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
-    endif()
-    # We need at least git v1.5.3 be able to parse git's date output.
-    if (NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
-        message(FATAL_ERROR
-            "No compatible git version found (>= 1.5.3 required). "
-            "Won't be able to generate development version information. "
-            "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
-    endif()
-endif()
-
-include(gmxCustomCommandUtilities)
-include(FindPythonModule)
-# The first two are also for use outside this file, encapsulating the details
-# of how to use the generated VersionInfo.cmake.
-set(VERSION_INFO_CMAKE_FILE   ${PROJECT_BINARY_DIR}/VersionInfo.cmake)
-set(VERSION_INFO_DEPS         ${VERSION_INFO_CMAKE_FILE})
-# Capture the location of the necessary files in internal variables for use in
-# the function below.
-set(VERSION_INFO_CMAKEIN_FILE     ${CMAKE_CURRENT_LIST_DIR}/VersionInfo.cmake.cmakein)
-set(VERSION_INFO_CONFIGURE_SCRIPT ${CMAKE_CURRENT_LIST_DIR}/gmxConfigureVersionInfo.cmake)
-
-# Rules to create the VersionInfo.cmake file.
-# For git info, the sequence is:
-#   1. (configure time) VersionInfo.cmake.cmakein -> VersionInfo-partial.cmake.cmakein
-#        - Set all variables that are known at configure time.
-#   2. (build time)     VersionInfo-partial.cmake.cmakein -> VersionInfo.cmake
-#        - Set variables that may change as result of repository state changes
-#          (i.e., everything that requires running git).
-#        - Runs every time as a git-version-info target, but the output file
-#          timestamp only changes if its contents actually change.
-#        - Depending on the native build system, this may run once per build
-#          or once per each time it is required for step 3.
-#   3. (build time)     VersionInfo.cmake -> other files
-#        - Set variables in files specified with gmx_configure_version_file()
-#          using the values generated in step 2.
-#        - Each file runs as a custom command that depends on the previous
-#          steps, and runs only if the VersionInfo.cmake file is newer than the
-#          output file.
-# Without git info, the sequence is:
-#  1. (configure time) VersionInfo.cmake.cmakein -> VersionInfo.cmake
-#        - Everything is known at configure time, so the output is generated
-#          immediately with all variables set (git info will be empty).
-#  2. (build time)     VersionInfo.cmake -> other files
-#        - As with git info, processes files from gmx_configure_version_file().
-#        - These are again custom commands that depend on the output from
-#          step 1, so they get regenerated only when the static version info
-#          changes.
-#
-# Note that VersionInfo-partial.cmake is also used to transfer version
-# information between GitLab CI jobs for release and documentation builds.
-
-# Configure information known at this time into a partially filled
-# version info file.
-set(VERSION_INFO_CMAKEIN_FILE_PARTIAL
-    ${PROJECT_BINARY_DIR}/VersionInfo-partial.cmake.cmakein)
-# Leave these to be substituted by the targets below.
-set(GMX_VERSION_STRING_FULL       "\@GMX_VERSION_STRING_FULL\@")
-
-if (GMX_GIT_VERSION_INFO)
-    # Leave these to be substituted by the custom target below.
-    # Specific for building from git.
-    set(GMX_VERSION_FULL_HASH         "\@GMX_VERSION_FULL_HASH\@")
-    set(GMX_VERSION_CENTRAL_BASE_HASH "\@GMX_VERSION_CENTRAL_BASE_HASH\@")
-    # If generating the version info, create a target that runs on every build
-    # and does the actual git calls, storing the results into a CMake script.
-    # This needs to be run at build time to update the version information
-    # properly when the git hash changes, but the build system does not.
-    # All targets added by gmx_configure_version_file() use the information
-    # from this script to get their variables from, removing the need to run
-    # git multiple times and simplifying reuse for other purposes.
-    gmx_add_custom_output_target(git-version-info RUN_ALWAYS
-        OUTPUT ${VERSION_INFO_CMAKE_FILE}
-        COMMAND ${CMAKE_COMMAND}
-            -D GIT_EXECUTABLE=${GIT_EXECUTABLE}
-            -D PROJECT_VERSION=${GMX_VERSION_STRING}
-            -D PROJECT_SOURCE_DIR=${PROJECT_SOURCE_DIR}
-            -D VERSION_CMAKEIN=${VERSION_INFO_CMAKEIN_FILE_PARTIAL}
-            -D VERSION_OUT=${VERSION_INFO_CMAKE_FILE}
-            -P ${CMAKE_CURRENT_LIST_DIR}/gmxGenerateVersionInfo.cmake
-        WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
-        COMMENT "Generating git version information")
-    list(APPEND VERSION_INFO_DEPS git-version-info)
-else()
-    # Leave these to be substituted by the custom target below.
-    # Specific for building from source tarball.
-    gmx_add_custom_output_target(release-version-info RUN_ALWAYS
-        OUTPUT ${VERSION_INFO_CMAKE_FILE}
-        COMMAND ${CMAKE_COMMAND}
-            -D PYTHON_EXECUTABLE=${PYTHON_EXECUTABLE}
-            -D PROJECT_VERSION=${GMX_VERSION_STRING}
-            -D PROJECT_SOURCE_DIR=${PROJECT_SOURCE_DIR}
-            -D VERSION_CMAKEIN=${VERSION_INFO_CMAKEIN_FILE_PARTIAL}
-            -D VERSION_OUT=${VERSION_INFO_CMAKE_FILE}
-            -D VERSION_STRING_OF_FORK=${GMX_VERSION_STRING_OF_FORK}
-            -P ${CMAKE_CURRENT_LIST_DIR}/gmxGenerateVersionInfoWithoutGit.cmake
-        WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}
-        COMMENT "Generating release version information")
-    list(APPEND VERSION_INFO_DEPS release-version-info)
-endif()
-configure_file(${VERSION_INFO_CMAKEIN_FILE}
-               ${VERSION_INFO_CMAKEIN_FILE_PARTIAL}
-               @ONLY)
-unset(GMX_VERSION_STRING_FULL)
-unset(GMX_VERSION_FULL_HASH)
-unset(GMX_VERSION_CENTRAL_BASE_HASH)
-
-# The main user-visible interface to the machinery.
-# See documentation at the top of the script.
-function (gmx_configure_version_file INFILE OUTFILE)
-    include(CMakeParseArguments)
-    set(_options REMOTE_HASH)
-    set(_one_value_args COMMENT TARGET)
-    set(_multi_value_args EXTRA_VARS)
-    cmake_parse_arguments(
-        ARG "${_options}" "${_one_value_args}" "${_multi_value_args}" ${ARGN})
-    if (ARG_UNPARSED_ARGUMENTS)
-        message(FATAL_ERROR "Unknown arguments: ${ARG_UNPARSED_ARGUMENTS}")
-    endif()
-    # Some callers may pass partial paths that do not really make sense,
-    # so create a default comment that only contains the actual file name.
-    get_filename_component(_basename ${OUTFILE} NAME)
-    set(_comment "Generating ${_basename}")
-    if (ARG_COMMENT)
-        set(_comment ${ARG_COMMENT})
-    endif()
-    # Mimic configure_file()
-    if (NOT IS_ABSOLUTE ${INFILE})
-        set(INFILE ${CMAKE_CURRENT_SOURCE_DIR}/${INFILE})
-    endif()
-    # Create command-line definitions for the requested variables
-    set(_extra_var_defines)
-    foreach(_var ${ARG_EXTRA_VARS})
-        list(APPEND _extra_var_defines -D "${_var}=${${_var}}")
-    endforeach()
-    # The touch command is necessary to ensure that after the target is run,
-    # the timestamp is newer than in the input files.
-    add_custom_command(OUTPUT ${OUTFILE}
-        COMMAND ${CMAKE_COMMAND}
-            -D VERSION_VARIABLES=${VERSION_INFO_CMAKE_FILE}
-            -D VERSION_CMAKEIN=${INFILE}
-            -D VERSION_OUT=${OUTFILE}
-            ${_extra_var_defines}
-            -P ${VERSION_INFO_CONFIGURE_SCRIPT}
-        COMMAND ${CMAKE_COMMAND} -E touch ${OUTFILE}
-        WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-        DEPENDS ${INFILE} ${VERSION_INFO_DEPS} ${VERSION_INFO_CONFIGURE_SCRIPT}
-        COMMENT "${_comment}"
-        VERBATIM)
-    if (ARG_TARGET)
-        add_custom_target(${ARG_TARGET} DEPENDS ${OUTFILE} VERBATIM)
-        gmx_set_custom_target_output(${ARG_TARGET} ${OUTFILE})
-    endif()
-endfunction()
diff --git a/patches/qespresso-6.2.diff/PW/src/plugin_ext_forces.f90 b/patches/qespresso-6.2.diff/PW/src/plugin_ext_forces.f90
index ac9925473c..4df0bbaab7 100644
--- a/patches/qespresso-6.2.diff/PW/src/plugin_ext_forces.f90
+++ b/patches/qespresso-6.2.diff/PW/src/plugin_ext_forces.f90
@@ -18,19 +18,21 @@ SUBROUTINE plugin_ext_forces()
   USE plugin_flags
   !
   USE cell_base,        ONLY : alat, at
-  USE ions_base,        ONLY : tau, nat,amass
+  USE ions_base,        ONLY : tau, nat, amass, ityp
   USE force_mod,        ONLY : force,sigma
   USE control_flags,    ONLY : istep
   USE ener,             ONLY : etot 
   !
   IMPLICIT NONE
   !
-  INTEGER:: i,j
+  INTEGER:: i,j,ia
   REAL(DP) :: at_plumed(3,3)
   REAL(DP) :: virial(3,3)
   REAL(DP) :: volume
   REAL(DP), ALLOCATABLE :: tau_plumed(:,:)
+  REAL(DP) :: masses_plumed(nat)
   !
+  masses_plumed = 0.0_DP
   IF(use_plumed) then
     IF(ionode)THEN
       at_plumed=alat*at;  ! the cell, rescaled properly
@@ -43,9 +45,12 @@ SUBROUTINE plugin_ext_forces()
              -at_plumed(1,2)*at_plumed(3,3)*at_plumed(2,1) &
              -at_plumed(1,3)*at_plumed(3,1)*at_plumed(2,2) 
       virial=-sigma*volume
-
+      ! the masses in QE are stored per type, see q-e//Modules/ions_base.f90
+      do ia=1,nat
+        masses_plumed(ia)=amass(ityp(ia))
+      end do
       CALL plumed_f_gcmd("setStep"//char(0),istep)
-      CALL plumed_f_gcmd("setMasses"//char(0),amass)
+      CALL plumed_f_gcmd("setMasses"//char(0),masses_plumed)
       CALL plumed_f_gcmd("setForces"//char(0),force)
       CALL plumed_f_gcmd("setPositions"//char(0),tau_plumed)
       CALL plumed_f_gcmd("setBox"//char(0),at_plumed)
diff --git a/patches/qespresso-7.0.diff/PW/src/plugin_ext_forces.f90 b/patches/qespresso-7.0.diff/PW/src/plugin_ext_forces.f90
index 52d35bc5aa..5d4762fb42 100644
--- a/patches/qespresso-7.0.diff/PW/src/plugin_ext_forces.f90
+++ b/patches/qespresso-7.0.diff/PW/src/plugin_ext_forces.f90
@@ -18,7 +18,7 @@ SUBROUTINE plugin_ext_forces()
   USE plugin_flags,     ONLY : use_plumed
   !
   USE cell_base,        ONLY : alat, at
-  USE ions_base,        ONLY : tau, nat,amass
+  USE ions_base,        ONLY : tau, nat, amass, ityp
   USE force_mod,        ONLY : force,sigma
   USE control_flags,    ONLY : istep
   USE ener,             ONLY : etot 
@@ -27,12 +27,14 @@ SUBROUTINE plugin_ext_forces()
   !
   IMPLICIT NONE
   !
-  INTEGER:: i,j
+  INTEGER:: i,j,ia
   REAL(DP) :: at_plumed(3,3)
   REAL(DP) :: virial(3,3)
   REAL(DP) :: volume
   REAL(DP), ALLOCATABLE :: tau_plumed(:,:)
+  REAL(DP) :: masses_plumed(nat)
   !
+  masses_plumed = 0.0_DP
   IF(use_plumed) then
     IF(ionode)THEN
       at_plumed=alat*at;  ! the cell, rescaled properly
@@ -46,8 +48,13 @@ SUBROUTINE plugin_ext_forces()
              -at_plumed(1,3)*at_plumed(3,1)*at_plumed(2,2) 
       virial=-sigma*volume
 
+      ! the masses in QE are stored per type, see q-e//Modules/ions_base.f90
+      do ia=1,nat
+        masses_plumed(ia)=amass(ityp(ia))
+      end do
+
       CALL plumed_f_gcmd("setStep"//char(0),istep)
-      CALL plumed_f_gcmd("setMasses"//char(0),amass)
+      CALL plumed_f_gcmd("setMasses"//char(0),masses_plumed)
       CALL plumed_f_gcmd("setForces"//char(0),force)
       CALL plumed_f_gcmd("setPositions"//char(0),tau_plumed)
       CALL plumed_f_gcmd("setBox"//char(0),at_plumed)
diff --git a/patches/qespresso-7.2.config b/patches/qespresso-7.2.config
new file mode 100644
index 0000000000..69d5dab5ab
--- /dev/null
+++ b/patches/qespresso-7.2.config
@@ -0,0 +1,28 @@
+
+
+function plumed_preliminary_test(){
+# check if the README.md contains the word ESPRESSO and if qe has been already configured
+  grep -q ESPRESSO  README.md 1>/dev/null 2>/dev/null && test -f make.inc 
+}
+
+function plumed_before_patch(){
+cp make.inc make.inc.plumedbck
+PWD=`pwd`
+echo "include  ${PWD}/Plumed.inc ">make.inc
+awk '{if($1=="QELIBS" && $2=="="){sub("=","= $(PLUMED_LOAD)"); print}else{print }}' make.inc.plumedbck >> make.inc
+}
+
+function plumed_after_revert(){
+  mv make.inc.plumedbck make.inc
+}
+
+function plumed_patch_info(){
+  echo ""
+  echo "For more information on Quantum Espresso you should visit http://www.quantum-espresso.org"
+  echo "To apply this patch configure Quantum Espresso by running ./configure first."
+  echo "The newer CMake installation workflow is not supported yet."
+  echo "To enable PLUMED on md runs use pw.x -plumed < md.in > md.out."
+  echo "A fixed PLUMED input file name 'plumed.dat' is used."
+  echo "This patch was kindly provided by Ralf Meyer, email: meyer.ralf(at)yahoo.com"
+}
+
diff --git a/patches/qespresso-7.2.diff/Modules/Makefile b/patches/qespresso-7.2.diff/Modules/Makefile
new file mode 100644
index 0000000000..cf1e729f18
--- /dev/null
+++ b/patches/qespresso-7.2.diff/Modules/Makefile
@@ -0,0 +1,249 @@
+#/a Makefile for Modules
+
+include ../make.inc
+
+# location of needed modules
+MODFLAGS=$(BASEMOD_FLAGS) \
+         $(MOD_FLAG)../ELPA/src
+
+# list of modules
+
+MODULES = \
+additional_kpoints.o \
+autopilot.o \
+basic_algebra_routines.o \
+becmod.o \
+bfgs_module.o \
+bspline.o \
+bz_form.o \
+cell_base.o  \
+check_stop.o  \
+command_line_options.o \
+compute_dipole.o \
+constants.o \
+constraints_module.o \
+control_flags.o \
+coulomb_vcut.o \
+dist.o \
+electrons_base.o \
+environ_base_module.o \
+environment.o \
+extffield.o \
+fd_gradient.o \
+fft_base.o \
+fft_rho.o \
+fft_wave.o \
+fsockets.o \
+funct.o \
+generate_function.o \
+gradutils.o \
+gvecw.o \
+input_parameters.o \
+invmat.o \
+io_files.o \
+io_global.o  \
+ions_base.o \
+kind.o \
+lmdif.o \
+mdiis.o \
+mm_dispersion.o \
+mp_bands.o \
+mp_exx.o \
+mp_global.o \
+mp_images.o \
+mp_pools.o \
+mp_wave.o \
+mp_world.o \
+noncol.o \
+open_close_input_file.o \
+parameters.o \
+parser.o \
+plugin_flags.o \
+plugin_arguments.o \
+plugin_variables.o \
+pw_dot.o \
+qmmm.o \
+random_numbers.o \
+read_cards.o \
+read_input.o \
+read_namelists.o \
+read_pseudo.o \
+recvec.o \
+recvec_subs.o \
+run_info.o \
+space_group.o \
+set_para_diag.o \
+set_signal.o \
+set_vdw_corr.o \
+setqf.o \
+timestep.o\
+tsvdw.o\
+mbdlib.o\
+version.o \
+wannier_gw.o\
+wannier_new.o \
+wavefunctions.o \
+ws_base.o \
+xc_vdW_DF.o \
+xc_rVV10.o \
+io_base.o \
+qes_types_module.o \
+qes_libs_module.o  \
+qes_write_module.o \
+qes_read_module.o \
+qes_reset_module.o \
+qes_init_module.o \
+qes_bcast_module.o \
+qexsd.o   \
+qexsd_copy.o   \
+qexsd_init.o   \
+qexsd_input.o \
+hdf5_qe.o\
+qeh5_module.o\
+fox_init_module.o \
+xsf.o \
+wyckoff.o \
+wypos.o \
+zvscal.o \
+wave_gauge.o \
+plumed.o
+
+# list of RISM's modules
+
+RISMLIB = \
+allocate_fft_3drism.o \
+chempot.o \
+chempot_lauerism.o \
+closure.o \
+corrdipole_laue.o \
+correctat0_vv.o \
+corrgxy0_laue.o \
+cryst_to_car_2d.o \
+data_structure_3drism.o \
+do_1drism.o \
+do_3drism.o \
+do_lauerism.o \
+eqn_1drism.o \
+eqn_3drism.o \
+eqn_lauedipole.o \
+eqn_lauegxy0.o \
+eqn_lauelong.o \
+eqn_lauerism.o \
+eqn_laueshort.o \
+eqn_lauevoid.o \
+err_rism.o \
+guess_3drism.o \
+init_1drism.o \
+init_3drism.o \
+input_1drism.o \
+input_3drism.o \
+io_rism_xml.o \
+lauefft.o \
+lauefft_subs.o \
+lj_forcefield.o \
+lj_solute.o \
+molecorr_vv.o \
+molebridge_vv.o \
+molecule_const.o \
+molecule_types.o \
+mp_rism.o \
+mp_swap_ax_rism.o \
+normalize_lauerism.o \
+plot_rism.o \
+potential_3drism.o \
+potential_esm.o \
+potential_vv.o \
+print_chempot_3drism.o \
+print_chempot_lauerism.o \
+print_chempot_vv.o \
+print_corr_vv.o \
+print_solvavg.o \
+radfft.o \
+read_mol.o \
+read_solv.o \
+recvec_3drism.o \
+rism.o \
+rism1d_facade.o \
+rism3d_facade.o \
+rms_residual.o \
+scale_fft_3drism.o \
+scale_fft_lauerism.o \
+solute.o \
+solvation_3drism.o \
+solvation_esm.o \
+solvation_force.o \
+solvation_lauerism.o \
+solvation_pbc.o \
+solvation_stress.o \
+solvavg.o \
+solvmol.o \
+summary_1drism.o \
+summary_3drism.o \
+suscept_g0.o \
+suscept_laue.o \
+suscept_laueint.o \
+suscept_vv.o \
+write_rism_type.o \
+xml_io_rism.o
+
+# list of subroutines and functions (not modules) previously found in flib/clib
+
+OBJS = \
+atom_weight.o \
+capital.o \
+cryst_to_car.o \
+expint.o \
+generate_k_along_lines.o \
+has_xml.o \
+inpfile.o \
+int_to_char.o \
+latgen.o \
+linpack.o \
+matches.o \
+plot_io.o \
+radial_gradients.o \
+rgen.o \
+recips.o \
+remove_tot_torque.o \
+sort.o \
+trimcheck.o \
+test_input_file.o \
+date_and_tim.o \
+volume.o \
+wgauss.o \
+w0gauss.o \
+w1gauss.o \
+deviatoric.o \
+customize_signals.o \
+qmmm_aux.o \
+sockets.o \
+stack.o
+
+# GPU versions of modules
+MODULES += \
+  wavefunctions_gpu.o \
+  becmod_gpu.o \
+  becmod_subs_gpu.o \
+  cuda_subroutines.o \
+  random_numbers_gpu.o
+
+TLDEPS= libfox libla libfft libutil libmbd librxc libupf
+
+all : libqemod.a
+
+libqemod.a: 	$(MODULES) $(OBJS) $(RISMLIB)
+	$(AR) $(ARFLAGS) $@ $?       
+	$(RANLIB) $@    
+
+tldeps :
+	if test -n "$(TLDEPS)" ; then \
+	( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
+
+
+clean :
+	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L plumed.f90
+
+plumed.f90:
+	cp $(PLUMED_FORTRAN) plumed.f90
+
+include make.depend
diff --git a/patches/qespresso-7.2.diff/Modules/Makefile.preplumed b/patches/qespresso-7.2.diff/Modules/Makefile.preplumed
new file mode 100644
index 0000000000..acc568ec27
--- /dev/null
+++ b/patches/qespresso-7.2.diff/Modules/Makefile.preplumed
@@ -0,0 +1,244 @@
+#/a Makefile for Modules
+
+include ../make.inc
+
+# location of needed modules
+MODFLAGS=$(BASEMOD_FLAGS)
+
+# list of modules
+
+MODULES = \
+additional_kpoints.o \
+autopilot.o \
+basic_algebra_routines.o \
+becmod.o \
+bfgs_module.o \
+bspline.o \
+bz_form.o \
+cell_base.o  \
+check_stop.o  \
+command_line_options.o \
+compute_dipole.o \
+constants.o \
+constraints_module.o \
+control_flags.o \
+coulomb_vcut.o \
+dist.o \
+electrons_base.o \
+environ_base_module.o \
+environment.o \
+extffield.o \
+fd_gradient.o \
+fft_base.o \
+fft_rho.o \
+fft_wave.o \
+fsockets.o \
+funct.o \
+generate_function.o \
+gradutils.o \
+gvecw.o \
+input_parameters.o \
+invmat.o \
+io_files.o \
+io_global.o  \
+ions_base.o \
+kind.o \
+lmdif.o \
+mdiis.o \
+mm_dispersion.o \
+mp_bands.o \
+mp_exx.o \
+mp_global.o \
+mp_images.o \
+mp_pools.o \
+mp_wave.o \
+mp_world.o \
+noncol.o \
+open_close_input_file.o \
+parameters.o \
+parser.o \
+plugin_flags.o \
+plugin_arguments.o \
+plugin_variables.o \
+pw_dot.o \
+qmmm.o \
+random_numbers.o \
+read_cards.o \
+read_input.o \
+read_namelists.o \
+read_pseudo.o \
+recvec.o \
+recvec_subs.o \
+run_info.o \
+space_group.o \
+set_para_diag.o \
+set_signal.o \
+set_vdw_corr.o \
+setqf.o \
+timestep.o\
+tsvdw.o\
+mbdlib.o\
+version.o \
+wannier_gw.o\
+wannier_new.o \
+wavefunctions.o \
+ws_base.o \
+xc_vdW_DF.o \
+xc_rVV10.o \
+io_base.o \
+qes_types_module.o \
+qes_libs_module.o  \
+qes_write_module.o \
+qes_read_module.o \
+qes_reset_module.o \
+qes_init_module.o \
+qes_bcast_module.o \
+qexsd.o   \
+qexsd_copy.o   \
+qexsd_init.o   \
+qexsd_input.o \
+hdf5_qe.o\
+qeh5_module.o\
+fox_init_module.o \
+xsf.o \
+wyckoff.o \
+wypos.o \
+zvscal.o \
+wave_gauge.o
+
+# list of RISM's modules
+
+RISMLIB = \
+allocate_fft_3drism.o \
+chempot.o \
+chempot_lauerism.o \
+closure.o \
+corrdipole_laue.o \
+correctat0_vv.o \
+corrgxy0_laue.o \
+cryst_to_car_2d.o \
+data_structure_3drism.o \
+do_1drism.o \
+do_3drism.o \
+do_lauerism.o \
+eqn_1drism.o \
+eqn_3drism.o \
+eqn_lauedipole.o \
+eqn_lauegxy0.o \
+eqn_lauelong.o \
+eqn_lauerism.o \
+eqn_laueshort.o \
+eqn_lauevoid.o \
+err_rism.o \
+guess_3drism.o \
+init_1drism.o \
+init_3drism.o \
+input_1drism.o \
+input_3drism.o \
+io_rism_xml.o \
+lauefft.o \
+lauefft_subs.o \
+lj_forcefield.o \
+lj_solute.o \
+molecorr_vv.o \
+molebridge_vv.o \
+molecule_const.o \
+molecule_types.o \
+mp_rism.o \
+mp_swap_ax_rism.o \
+normalize_lauerism.o \
+plot_rism.o \
+potential_3drism.o \
+potential_esm.o \
+potential_vv.o \
+print_chempot_3drism.o \
+print_chempot_lauerism.o \
+print_chempot_vv.o \
+print_corr_vv.o \
+print_solvavg.o \
+radfft.o \
+read_mol.o \
+read_solv.o \
+recvec_3drism.o \
+rism.o \
+rism1d_facade.o \
+rism3d_facade.o \
+rms_residual.o \
+scale_fft_3drism.o \
+scale_fft_lauerism.o \
+solute.o \
+solvation_3drism.o \
+solvation_esm.o \
+solvation_force.o \
+solvation_lauerism.o \
+solvation_pbc.o \
+solvation_stress.o \
+solvavg.o \
+solvmol.o \
+summary_1drism.o \
+summary_3drism.o \
+suscept_g0.o \
+suscept_laue.o \
+suscept_laueint.o \
+suscept_vv.o \
+write_rism_type.o \
+xml_io_rism.o
+
+# list of subroutines and functions (not modules) previously found in flib/clib
+
+OBJS = \
+atom_weight.o \
+capital.o \
+cryst_to_car.o \
+expint.o \
+generate_k_along_lines.o \
+has_xml.o \
+inpfile.o \
+int_to_char.o \
+latgen.o \
+linpack.o \
+matches.o \
+plot_io.o \
+radial_gradients.o \
+rgen.o \
+recips.o \
+remove_tot_torque.o \
+sort.o \
+trimcheck.o \
+test_input_file.o \
+date_and_tim.o \
+volume.o \
+wgauss.o \
+w0gauss.o \
+w1gauss.o \
+deviatoric.o \
+customize_signals.o \
+qmmm_aux.o \
+sockets.o \
+stack.o
+
+# GPU versions of modules
+MODULES += \
+  wavefunctions_gpu.o \
+  becmod_gpu.o \
+  becmod_subs_gpu.o \
+  cuda_subroutines.o \
+  random_numbers_gpu.o
+
+TLDEPS= libfox libla libfft libutil libmbd librxc libupf
+
+all : libqemod.a
+
+libqemod.a: 	$(MODULES) $(OBJS) $(RISMLIB)
+	$(AR) $(ARFLAGS) $@ $?       
+	$(RANLIB) $@    
+
+tldeps :
+	if test -n "$(TLDEPS)" ; then \
+	( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
+
+
+clean :
+	- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L
+
+include make.depend
diff --git a/patches/qespresso-7.2.diff/PW/src/forces.f90 b/patches/qespresso-7.2.diff/PW/src/forces.f90
new file mode 100644
index 0000000000..588222cb3d
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/forces.f90
@@ -0,0 +1,532 @@
+!
+! Copyright (C) 2001-2022 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE forces()
+  !----------------------------------------------------------------------------
+  !! This routine is a driver routine which computes the forces
+  !! acting on the atoms. The complete expression of the forces
+  !! contains many parts which are computed by different routines:
+  !
+  !! - force_lc: local potential contribution 
+  !! - force_us: non-local potential contribution
+  !! - (esm_)force_ew: (ESM) electrostatic ewald term
+  !! - force_cc: nonlinear core correction contribution
+  !! - force_corr: correction term for incomplete self-consistency
+  !! - force_hub: contribution due to the Hubbard term;
+  !! - force_london: Grimme DFT+D dispersion forces
+  !! - force_d3: Grimme-D3 (DFT-D3) dispersion forces
+  !! - force_xdm: XDM dispersion forces
+  !! - more terms from external electric fields, Martyna-Tuckerman, etc.
+  !! - force_sol: contribution due to 3D-RISM
+  !
+  USE kinds,             ONLY : DP
+  USE io_global,         ONLY : stdout
+  USE cell_base,         ONLY : at, bg, alat, omega  
+  USE ions_base,         ONLY : nat, ntyp => nsp,nsp, ityp, tau, zv, amass, extfor, atm
+  USE gvect,             ONLY : ngm, gstart, ngl, igtongl, g, gg, gcutm
+  USE lsda_mod,          ONLY : nspin
+  USE symme,             ONLY : symvector
+  USE vlocal,            ONLY : strf, vloc
+  USE force_mod,         ONLY : force, sumfor
+  USE scf,               ONLY : rho
+  USE ions_base,         ONLY : if_pos
+  USE ldaU,              ONLY : lda_plus_u, Hubbard_projectors
+  USE extfield,          ONLY : tefield, forcefield, gate, forcegate, relaxz
+  USE control_flags,     ONLY : gamma_only, remove_rigid_rot, textfor, &
+                                iverbosity, llondon, ldftd3, lxdm, ts_vdw, &
+                                mbd_vdw, lforce => tprnfor, istep
+  USE bp,                ONLY : lelfield, gdir, l3dstring, efield_cart, &
+                                efield_cry,efield
+  USE uspp,              ONLY : okvan
+  USE martyna_tuckerman, ONLY : do_comp_mt, wg_corr_force
+  USE london_module,     ONLY : force_london
+  USE dftd3_api,         ONLY : get_atomic_number
+  USE dftd3_qe,          ONLY : dftd3_pbc_gdisp, dftd3
+
+  USE xdm_module,        ONLY : force_xdm
+  USE tsvdw_module,      ONLY : FtsvdW
+  USE libmbd_interface,  ONLY : FmbdvdW
+  USE esm,               ONLY : do_comp_esm, esm_bc, esm_force_ew
+  USE qmmm,              ONLY : qmmm_mode
+  USE rism_module,       ONLY : lrism, force_rism
+  USE extffield,         ONLY : apply_extffield_PW
+  USE input_parameters,  ONLY : nextffield
+  !
+#if defined(__CUDA)
+  USE device_fbuff_m,          ONLY : dev_buf
+#endif
+  !
+#if defined (__ENVIRON)
+  USE plugin_flags,        ONLY : use_environ
+  USE environ_base_module, ONLY : calc_environ_force
+  USE environ_pw_module,   ONLY : is_ms_gcs, run_ms_gcs
+#endif
+#if defined (__OSCDFT)
+  USE plugin_flags,        ONLY : use_oscdft
+  USE oscdft_base,         ONLY : oscdft_ctx
+  USE oscdft_forces_subs,  ONLY : oscdft_apply_forces, oscdft_print_forces
+#endif
+  !
+  IMPLICIT NONE
+  !
+  REAL(DP), ALLOCATABLE :: forcenl(:,:),         &
+                           forcelc(:,:),         &
+                           forcecc(:,:),         &
+                           forceion(:,:),        &
+                           force_disp(:,:),      &
+                           force_d3(:,:),        &
+                           force_disp_xdm(:,:),  &
+                           force_mt(:,:),        &
+                           forcescc(:,:),        &
+                           forces_bp_efield(:,:),&
+                           forceh(:,:), &
+                           force_sol(:,:)
+  ! nonlocal, local, core-correction, ewald, scf correction terms, and hubbard
+  !
+  ! aux is used to store a possible additional density
+  ! now defined in real space
+  !
+  COMPLEX(DP), ALLOCATABLE :: auxg(:), auxr(:)
+  !
+  REAL(DP) :: sumscf, sum_mm
+  REAL(DP), PARAMETER :: eps = 1.e-12_dp
+  INTEGER  :: ipol, na
+  ! counter on polarization
+  ! counter on atoms
+  !
+  REAL(DP) :: latvecs(3,3)
+  INTEGER :: atnum(1:nat)
+  REAL(DP) :: stress_dftd3(3,3)
+  !
+  INTEGER :: ierr
+  !
+  force(:,:)    = 0.D0
+  !
+  ! Early return if all forces to be set to zero
+  !
+  IF ( ALL( if_pos == 0 ) ) RETURN
+  !
+  CALL start_clock( 'forces' )
+#if defined(__CUDA)
+  ! Cleanup scratch space used in previous SCF iterations.
+  ! This will reduce memory footprint.
+  CALL dev_buf%reinit(ierr)
+  IF (ierr .ne. 0) CALL infomsg('forces', 'Cannot reset GPU buffers! Some buffers still locked.')
+#endif
+  !
+  !
+  ALLOCATE( forcenl(3,nat), forcelc(3,nat), forcecc(3,nat), &
+            forceh(3,nat), forceion(3,nat), forcescc(3,nat) )
+  !    
+  forcescc(:,:) = 0.D0
+  forceh(:,:)   = 0.D0
+  !
+  ! ... The nonlocal contribution is computed here
+  !
+  call start_clock('frc_us')
+  CALL force_us( forcenl )
+  call stop_clock('frc_us')
+  !
+  ! ... The local contribution
+  !
+  call start_clock('frc_lc')
+  CALL force_lc( nat, tau, ityp, ntyp, alat, omega, ngm, ngl, igtongl, &
+                 g, rho%of_r(:,1), gstart, gamma_only, vloc, forcelc )
+  call stop_clock('frc_lc')
+  !
+  ! ... The NLCC contribution
+  !
+  call start_clock('frc_cc')
+  CALL force_cc( forcecc )
+  call stop_clock('frc_cc')
+
+  ! ... The Hubbard contribution
+  !     (included by force_us if using beta as local projectors)
+  !
+  IF ( lda_plus_u .AND. Hubbard_projectors.NE.'pseudo' ) CALL force_hub( forceh )
+  !
+  ! ... The ionic contribution is computed here
+  !
+  IF( do_comp_esm ) THEN
+     CALL esm_force_ew( forceion )
+  ELSE
+     CALL force_ew( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
+                    gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
+  ENDIF
+  !
+  ! ... the semi-empirical dispersion correction
+  !
+  IF ( llondon ) THEN
+    !
+    ALLOCATE( force_disp(3,nat) )
+    force_disp(:,:) = 0.0_DP
+    force_disp = force_london( alat , nat , ityp , at , bg , tau )
+    !
+  ENDIF
+  !
+  ! ... The Grimme-D3 dispersion correction
+  !
+  IF ( ldftd3 ) THEN
+    !
+    CALL start_clock('force_dftd3')
+    ALLOCATE( force_d3(3, nat) )
+    force_d3(:,:) = 0.0_DP
+    latvecs(:,:) = at(:,:)*alat
+    tau(:,:) = tau(:,:)*alat
+    atnum(:) = get_atomic_number(atm(ityp(:)))
+    CALL dftd3_pbc_gdisp( dftd3, tau, atnum, latvecs, &
+                          force_d3, stress_dftd3 )
+    force_d3 = -2.d0*force_d3
+    tau(:,:) = tau(:,:)/alat
+    CALL stop_clock('force_dftd3')
+  ENDIF
+  !
+  !
+  IF (lxdm) THEN
+     ALLOCATE( force_disp_xdm(3,nat) )
+     force_disp_xdm = 0._dp
+     force_disp_xdm = force_xdm(nat)
+  ENDIF
+  !
+  ! ... The SCF contribution
+  !
+  call start_clock('frc_scc')
+#if defined(__CUDA)
+  ! Cleanup scratch space again, next subroutines uses a lot of memory.
+  ! In an ideal world this should be done only if really needed (TODO).
+  CALL dev_buf%reinit(ierr)
+  IF (ierr .ne. 0) CALL errore('forces', 'Cannot reset GPU buffers! Buffers still locked: ', abs(ierr))
+#endif
+  !
+  CALL force_corr( forcescc )
+  call stop_clock('frc_scc') 
+  !
+  IF (do_comp_mt) THEN
+    !
+    ALLOCATE( force_mt(3,nat) )
+    CALL wg_corr_force( .TRUE., omega, nat, ntyp, ityp, ngm, g, tau, zv, strf, &
+                        rho%of_g(:,1), force_mt )
+  ENDIF
+  !
+  ! ... The solvation contribution (3D-RISM)
+  !
+  IF (lrism) THEN
+     ALLOCATE ( force_sol ( 3 , nat ) )
+     CALL force_rism( force_sol )
+  END IF
+  !
+  ! ... call void routine for user define/ plugin patches on internal forces
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_int_forces() 
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) CALL calc_environ_force(force)
+#endif
+#if defined (__OSCDFT)
+  IF (use_oscdft) CALL oscdft_apply_forces(oscdft_ctx)
+#endif
+  !
+  ! ... Berry's phase electric field terms
+  !
+  IF (lelfield) THEN
+     ALLOCATE( forces_bp_efield(3,nat) )
+     forces_bp_efield(:,:) = 0.d0
+     IF (.NOT.l3dstring) THEN
+        IF (okvan) CALL forces_us_efield( forces_bp_efield, gdir, efield )
+        CALL forces_ion_efield( forces_bp_efield, gdir, efield )
+     ELSE
+        IF (okvan) THEN
+           DO ipol = 1, 3
+              CALL forces_us_efield( forces_bp_efield, ipol, efield_cry(ipol) )
+           ENDDO
+        ENDIF
+        DO ipol = 1, 3
+           CALL forces_ion_efield( forces_bp_efield, ipol, efield_cart(ipol) )
+        ENDDO
+     ENDIF
+  ENDIF
+  !
+  ! ... here we sum all the contributions and compute the total force acting
+  ! ... on the crystal
+  !
+  DO ipol = 1, 3
+     !
+     sumfor = 0.D0
+     !
+     DO na = 1, nat
+        !
+        force(ipol,na) = force(ipol,na)    + &
+                         forcenl(ipol,na)  + &
+                         forceion(ipol,na) + &
+                         forcelc(ipol,na)  + &
+                         forcecc(ipol,na)  + &
+                         forceh(ipol,na)   + &
+                         forcescc(ipol,na)
+        !
+        IF ( llondon )  force(ipol,na) = force(ipol,na) + force_disp(ipol,na)
+        IF ( ldftd3 )   force(ipol,na) = force(ipol,na) + force_d3(ipol,na)
+        IF ( lxdm )     force(ipol,na) = force(ipol,na) + force_disp_xdm(ipol,na)
+        ! factor 2 converts from Ha to Ry a.u.
+        ! the IF condition is to avoid double counting
+        IF ( mbd_vdw ) THEN
+          force(ipol, na) = force(ipol, na) + 2.0_dp*FmbdvdW(ipol, na)
+        ELSE IF ( ts_vdw ) THEN
+          force(ipol, na) = force(ipol, na) + 2.0_dp*FtsvdW(ipol, na)
+        ENDIF
+        IF ( tefield )  force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
+        IF ( gate )     force(ipol,na) = force(ipol,na) + forcegate(ipol,na) ! TB
+        IF (lelfield)   force(ipol,na) = force(ipol,na) + forces_bp_efield(ipol,na)
+        IF (do_comp_mt) force(ipol,na) = force(ipol,na) + force_mt(ipol,na) 
+        IF ( lrism )    force(ipol,na) = force(ipol,na) + force_sol(ipol,na)
+        !
+        sumfor = sumfor + force(ipol,na)
+        !
+     ENDDO
+     !
+     !TB
+     IF ((gate.AND.relaxz).AND.(ipol==3)) WRITE( stdout, '("Total force in z direction = 0 disabled")')
+     !
+     IF ( (do_comp_esm .AND. ( esm_bc /= 'pbc' )).OR.(gate.AND.relaxz) ) THEN
+        !
+        ! ... impose total force along xy = 0
+        !
+        DO na = 1, nat
+           IF ( ipol /= 3) force(ipol,na) = force(ipol,na)  &
+                                            - sumfor / DBLE( nat )
+        ENDDO
+        !
+     ELSEIF ( qmmm_mode < 0 ) THEN
+        !
+        ! ... impose total force = 0 except in a QM-MM calculation
+        !
+        DO na = 1, nat
+           force(ipol,na) = force(ipol,na) - sumfor / DBLE( nat ) 
+        ENDDO
+        !
+     ENDIF
+     !
+  ENDDO
+  !
+  ! ... call run_extffield to apply external force fields on ions
+  ! 
+  IF ( nextffield > 0 ) THEN 
+     tau(:,:) = tau(:,:)*alat
+     CALL apply_extffield_PW(istep,nextffield,tau,force)
+     tau(:,:) = tau(:,:)/alat
+  END IF
+  !
+  ! ... resymmetrize (should not be needed, but ...)
+  !
+  CALL symvector( nat, force )
+  !
+  IF ( remove_rigid_rot ) &
+     CALL remove_tot_torque( nat, tau, amass(ityp(:)), force  )
+  !
+  IF( textfor ) force(:,:) = force(:,:) + extfor(:,:)
+  !
+  ! ... call void routine for user define/ plugin patches on external forces
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_ext_forces() 
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) THEN
+     IF (is_ms_gcs()) CALL run_ms_gcs()
+  END IF
+#endif
+  !
+  ! ... write on output the forces
+  !
+  WRITE( stdout, '(/,5x,"Forces acting on atoms (cartesian axes, Ry/au):", / )')
+  DO na = 1, nat
+     WRITE( stdout, 9035) na, ityp(na), force(:,na)
+  ENDDO
+  !
+  ! ... forces on fixed coordinates are set to zero ( C.S. 15/10/2003 )
+  !
+  force(:,:)    = force(:,:)    * DBLE( if_pos )
+  forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
+  !
+!civn 
+! IF ( iverbosity > 0 ) THEN
+  IF ( .true.         ) THEN
+!
+     IF ( do_comp_mt ) THEN
+        WRITE( stdout, '(5x,"The Martyna-Tuckerman correction term to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), ( force_mt(ipol,na), ipol = 1, 3 )
+        ENDDO
+     END IF
+     !
+     WRITE( stdout, '(5x,"The non-local contrib.  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcenl(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The ionic contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The local contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcelc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The core correction contribution to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcecc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The Hubbard contrib.    to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceh(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The SCF correction term to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     !
+     IF ( llondon) THEN
+        WRITE( stdout, '(/,5x,"Dispersion contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_disp(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF ( ldftd3 ) THEN
+        WRITE( stdout, '(/,5x,"DFT-D3 dispersion contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_d3(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF (lxdm) THEN
+        WRITE( stdout, '(/,5x,"XDM contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_disp_xdm(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     ! again, as above, if condition is to avoid redundant printing
+     IF ( mbd_vdw ) THEN
+        WRITE( stdout, '(/,5x, "MBD contribution to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (2.0d0*FmbdvdW(ipol, na), ipol = 1, 3)
+        ENDDO
+     ELSE IF ( ts_vdw ) THEN
+        WRITE( stdout, '(/,5x, "TS-VDW contribution to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (2.0d0*FtsvdW(ipol, na), ipol = 1, 3)
+        ENDDO
+     ENDIF
+
+     !
+     ! TB gate forces
+     IF ( gate ) THEN
+        WRITE( stdout, '(/,5x,"Gate contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (forcegate(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF ( lrism ) THEN
+        WRITE( stdout, '(/,5x,"3D-RISM Solvation contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_sol(ipol,na), ipol = 1, 3)
+        END DO
+     END IF
+     !
+  END IF
+#if defined (__OSCDFT)
+  IF (use_oscdft) CALL oscdft_print_forces(oscdft_ctx)
+#endif
+  !
+  sumfor = 0.D0
+  sumscf = 0.D0
+  !
+  DO na = 1, nat
+     !
+     sumfor = sumfor + force(1,na)**2 + force(2,na)**2 + force(3,na)**2
+     sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
+     !
+  ENDDO
+  !
+  sumfor = SQRT( sumfor )
+  sumscf = SQRT( sumscf )
+  !
+  WRITE( stdout, '(/5x,"Total force = ",F12.6,5X, &
+              &  "Total SCF correction = ",F12.6)') sumfor, sumscf
+  !
+  IF ( llondon .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_disp(1,na)**2 + force_disp(2,na)**2 + force_disp(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total Dispersion Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( ldftd3 .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_d3(1,na)**2 + force_d3(2,na)**2 + force_d3(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "DFT-D3 dispersion Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( lxdm .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_disp_xdm(1,na)**2 + force_disp_xdm(2,na)**2 + force_disp_xdm(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total XDM Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( lrism .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_sol(1,na)**2 + force_sol(2,na)**2 + force_sol(3,na)**2
+     END DO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total 3D-RISM Solvation Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
+  IF ( llondon  ) DEALLOCATE( force_disp       )
+  IF ( ldftd3   ) DEALLOCATE( force_d3         )
+  IF ( lxdm     ) DEALLOCATE( force_disp_xdm   ) 
+  IF ( lelfield ) DEALLOCATE( forces_bp_efield )
+  IF ( lrism    ) DEALLOCATE( force_sol        )
+  IF(ALLOCATED(force_mt))   DEALLOCATE( force_mt )
+  !
+  ! FIXME: what is the following line good for?
+  !
+  lforce = .TRUE.
+  !
+  CALL stop_clock( 'forces' )
+  !
+  IF ( ( sumfor < 10.D0*sumscf ) .AND. ( sumfor > nat*eps ) ) &
+  WRITE( stdout,'(5x,"SCF correction compared to forces is large: ", &
+                   &  "reduce conv_thr to get better values")')
+  RETURN
+  !
+9035 FORMAT(5X,'atom ',I4,' type ',I2,'   force = ',3F14.8)
+  !
+END SUBROUTINE forces
diff --git a/patches/qespresso-7.2.diff/PW/src/forces.f90.preplumed b/patches/qespresso-7.2.diff/PW/src/forces.f90.preplumed
new file mode 100644
index 0000000000..96f6bfc6b6
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/forces.f90.preplumed
@@ -0,0 +1,535 @@
+!
+! Copyright (C) 2001-2022 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE forces()
+  !----------------------------------------------------------------------------
+  !! This routine is a driver routine which computes the forces
+  !! acting on the atoms. The complete expression of the forces
+  !! contains many parts which are computed by different routines:
+  !
+  !! - force_lc: local potential contribution 
+  !! - force_us: non-local potential contribution
+  !! - (esm_)force_ew: (ESM) electrostatic ewald term
+  !! - force_cc: nonlinear core correction contribution
+  !! - force_corr: correction term for incomplete self-consistency
+  !! - force_hub: contribution due to the Hubbard term;
+  !! - force_london: Grimme DFT+D dispersion forces
+  !! - force_d3: Grimme-D3 (DFT-D3) dispersion forces
+  !! - force_xdm: XDM dispersion forces
+  !! - more terms from external electric fields, Martyna-Tuckerman, etc.
+  !! - force_sol: contribution due to 3D-RISM
+  !
+  USE kinds,             ONLY : DP
+  USE io_global,         ONLY : stdout
+  USE cell_base,         ONLY : at, bg, alat, omega  
+  USE ions_base,         ONLY : nat, ntyp => nsp,nsp, ityp, tau, zv, amass, extfor, atm
+  USE gvect,             ONLY : ngm, gstart, ngl, igtongl, g, gg, gcutm
+  USE lsda_mod,          ONLY : nspin
+  USE symme,             ONLY : symvector
+  USE vlocal,            ONLY : strf, vloc
+  USE force_mod,         ONLY : force, sumfor
+  USE scf,               ONLY : rho
+  USE ions_base,         ONLY : if_pos
+  USE ldaU,              ONLY : lda_plus_u, Hubbard_projectors
+  USE extfield,          ONLY : tefield, forcefield, gate, forcegate, relaxz
+  USE control_flags,     ONLY : gamma_only, remove_rigid_rot, textfor, &
+                                iverbosity, llondon, ldftd3, lxdm, ts_vdw, &
+                                mbd_vdw, lforce => tprnfor, istep
+  USE bp,                ONLY : lelfield, gdir, l3dstring, efield_cart, &
+                                efield_cry,efield
+  USE uspp,              ONLY : okvan
+  USE martyna_tuckerman, ONLY : do_comp_mt, wg_corr_force
+  USE london_module,     ONLY : force_london
+  USE dftd3_api,         ONLY : get_atomic_number
+  USE dftd3_qe,          ONLY : dftd3_pbc_gdisp, dftd3
+
+  USE xdm_module,        ONLY : force_xdm
+  USE tsvdw_module,      ONLY : FtsvdW
+  USE libmbd_interface,  ONLY : FmbdvdW
+  USE esm,               ONLY : do_comp_esm, esm_bc, esm_force_ew
+  USE qmmm,              ONLY : qmmm_mode
+  USE rism_module,       ONLY : lrism, force_rism
+  USE extffield,         ONLY : apply_extffield_PW
+  USE input_parameters,  ONLY : nextffield
+  !
+#if defined(__CUDA)
+  USE device_fbuff_m,          ONLY : dev_buf
+#endif
+  !
+#if defined (__ENVIRON)
+  USE plugin_flags,        ONLY : use_environ
+  USE environ_base_module, ONLY : calc_environ_force
+  USE environ_pw_module,   ONLY : is_ms_gcs, run_ms_gcs
+#endif
+#if defined (__OSCDFT)
+  USE plugin_flags,        ONLY : use_oscdft
+  USE oscdft_base,         ONLY : oscdft_ctx
+  USE oscdft_forces_subs,  ONLY : oscdft_apply_forces, oscdft_print_forces
+#endif
+#if defined(__LEGACY_PLUGINS) 
+  USE plugin_flags,        ONLY : plugin_ext_forces, plugin_int_forces
+#endif 
+  !
+  IMPLICIT NONE
+  !
+  REAL(DP), ALLOCATABLE :: forcenl(:,:),         &
+                           forcelc(:,:),         &
+                           forcecc(:,:),         &
+                           forceion(:,:),        &
+                           force_disp(:,:),      &
+                           force_d3(:,:),        &
+                           force_disp_xdm(:,:),  &
+                           force_mt(:,:),        &
+                           forcescc(:,:),        &
+                           forces_bp_efield(:,:),&
+                           forceh(:,:), &
+                           force_sol(:,:)
+  ! nonlocal, local, core-correction, ewald, scf correction terms, and hubbard
+  !
+  ! aux is used to store a possible additional density
+  ! now defined in real space
+  !
+  COMPLEX(DP), ALLOCATABLE :: auxg(:), auxr(:)
+  !
+  REAL(DP) :: sumscf, sum_mm
+  REAL(DP), PARAMETER :: eps = 1.e-12_dp
+  INTEGER  :: ipol, na
+  ! counter on polarization
+  ! counter on atoms
+  !
+  REAL(DP) :: latvecs(3,3)
+  INTEGER :: atnum(1:nat)
+  REAL(DP) :: stress_dftd3(3,3)
+  !
+  INTEGER :: ierr
+  !
+  force(:,:)    = 0.D0
+  !
+  ! Early return if all forces to be set to zero
+  !
+  IF ( ALL( if_pos == 0 ) ) RETURN
+  !
+  CALL start_clock( 'forces' )
+#if defined(__CUDA)
+  ! Cleanup scratch space used in previous SCF iterations.
+  ! This will reduce memory footprint.
+  CALL dev_buf%reinit(ierr)
+  IF (ierr .ne. 0) CALL infomsg('forces', 'Cannot reset GPU buffers! Some buffers still locked.')
+#endif
+  !
+  !
+  ALLOCATE( forcenl(3,nat), forcelc(3,nat), forcecc(3,nat), &
+            forceh(3,nat), forceion(3,nat), forcescc(3,nat) )
+  !    
+  forcescc(:,:) = 0.D0
+  forceh(:,:)   = 0.D0
+  !
+  ! ... The nonlocal contribution is computed here
+  !
+  call start_clock('frc_us')
+  CALL force_us( forcenl )
+  call stop_clock('frc_us')
+  !
+  ! ... The local contribution
+  !
+  call start_clock('frc_lc')
+  CALL force_lc( nat, tau, ityp, ntyp, alat, omega, ngm, ngl, igtongl, &
+                 g, rho%of_r(:,1), gstart, gamma_only, vloc, forcelc )
+  call stop_clock('frc_lc')
+  !
+  ! ... The NLCC contribution
+  !
+  call start_clock('frc_cc')
+  CALL force_cc( forcecc )
+  call stop_clock('frc_cc')
+
+  ! ... The Hubbard contribution
+  !     (included by force_us if using beta as local projectors)
+  !
+  IF ( lda_plus_u .AND. Hubbard_projectors.NE.'pseudo' ) CALL force_hub( forceh )
+  !
+  ! ... The ionic contribution is computed here
+  !
+  IF( do_comp_esm ) THEN
+     CALL esm_force_ew( forceion )
+  ELSE
+     CALL force_ew( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
+                    gg, ngm, gstart, gamma_only, gcutm, strf, forceion )
+  ENDIF
+  !
+  ! ... the semi-empirical dispersion correction
+  !
+  IF ( llondon ) THEN
+    !
+    ALLOCATE( force_disp(3,nat) )
+    force_disp(:,:) = 0.0_DP
+    force_disp = force_london( alat , nat , ityp , at , bg , tau )
+    !
+  ENDIF
+  !
+  ! ... The Grimme-D3 dispersion correction
+  !
+  IF ( ldftd3 ) THEN
+    !
+    CALL start_clock('force_dftd3')
+    ALLOCATE( force_d3(3, nat) )
+    force_d3(:,:) = 0.0_DP
+    latvecs(:,:) = at(:,:)*alat
+    tau(:,:) = tau(:,:)*alat
+    atnum(:) = get_atomic_number(atm(ityp(:)))
+    CALL dftd3_pbc_gdisp( dftd3, tau, atnum, latvecs, &
+                          force_d3, stress_dftd3 )
+    force_d3 = -2.d0*force_d3
+    tau(:,:) = tau(:,:)/alat
+    CALL stop_clock('force_dftd3')
+  ENDIF
+  !
+  !
+  IF (lxdm) THEN
+     ALLOCATE( force_disp_xdm(3,nat) )
+     force_disp_xdm = 0._dp
+     force_disp_xdm = force_xdm(nat)
+  ENDIF
+  !
+  ! ... The SCF contribution
+  !
+  call start_clock('frc_scc')
+#if defined(__CUDA)
+  ! Cleanup scratch space again, next subroutines uses a lot of memory.
+  ! In an ideal world this should be done only if really needed (TODO).
+  CALL dev_buf%reinit(ierr)
+  IF (ierr .ne. 0) CALL errore('forces', 'Cannot reset GPU buffers! Buffers still locked: ', abs(ierr))
+#endif
+  !
+  CALL force_corr( forcescc )
+  call stop_clock('frc_scc') 
+  !
+  IF (do_comp_mt) THEN
+    !
+    ALLOCATE( force_mt(3,nat) )
+    CALL wg_corr_force( .TRUE., omega, nat, ntyp, ityp, ngm, g, tau, zv, strf, &
+                        rho%of_g(:,1), force_mt )
+  ENDIF
+  !
+  ! ... The solvation contribution (3D-RISM)
+  !
+  IF (lrism) THEN
+     ALLOCATE ( force_sol ( 3 , nat ) )
+     CALL force_rism( force_sol )
+  END IF
+  !
+  ! ... call void routine for user define/ plugin patches on internal forces
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_int_forces() 
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) CALL calc_environ_force(force)
+#endif
+#if defined (__OSCDFT)
+  IF (use_oscdft) CALL oscdft_apply_forces(oscdft_ctx)
+#endif
+  !
+  ! ... Berry's phase electric field terms
+  !
+  IF (lelfield) THEN
+     ALLOCATE( forces_bp_efield(3,nat) )
+     forces_bp_efield(:,:) = 0.d0
+     IF (.NOT.l3dstring) THEN
+        IF (okvan) CALL forces_us_efield( forces_bp_efield, gdir, efield )
+        CALL forces_ion_efield( forces_bp_efield, gdir, efield )
+     ELSE
+        IF (okvan) THEN
+           DO ipol = 1, 3
+              CALL forces_us_efield( forces_bp_efield, ipol, efield_cry(ipol) )
+           ENDDO
+        ENDIF
+        DO ipol = 1, 3
+           CALL forces_ion_efield( forces_bp_efield, ipol, efield_cart(ipol) )
+        ENDDO
+     ENDIF
+  ENDIF
+  !
+  ! ... here we sum all the contributions and compute the total force acting
+  ! ... on the crystal
+  !
+  DO ipol = 1, 3
+     !
+     sumfor = 0.D0
+     !
+     DO na = 1, nat
+        !
+        force(ipol,na) = force(ipol,na)    + &
+                         forcenl(ipol,na)  + &
+                         forceion(ipol,na) + &
+                         forcelc(ipol,na)  + &
+                         forcecc(ipol,na)  + &
+                         forceh(ipol,na)   + &
+                         forcescc(ipol,na)
+        !
+        IF ( llondon )  force(ipol,na) = force(ipol,na) + force_disp(ipol,na)
+        IF ( ldftd3 )   force(ipol,na) = force(ipol,na) + force_d3(ipol,na)
+        IF ( lxdm )     force(ipol,na) = force(ipol,na) + force_disp_xdm(ipol,na)
+        ! factor 2 converts from Ha to Ry a.u.
+        ! the IF condition is to avoid double counting
+        IF ( mbd_vdw ) THEN
+          force(ipol, na) = force(ipol, na) + 2.0_dp*FmbdvdW(ipol, na)
+        ELSE IF ( ts_vdw ) THEN
+          force(ipol, na) = force(ipol, na) + 2.0_dp*FtsvdW(ipol, na)
+        ENDIF
+        IF ( tefield )  force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
+        IF ( gate )     force(ipol,na) = force(ipol,na) + forcegate(ipol,na) ! TB
+        IF (lelfield)   force(ipol,na) = force(ipol,na) + forces_bp_efield(ipol,na)
+        IF (do_comp_mt) force(ipol,na) = force(ipol,na) + force_mt(ipol,na) 
+        IF ( lrism )    force(ipol,na) = force(ipol,na) + force_sol(ipol,na)
+        !
+        sumfor = sumfor + force(ipol,na)
+        !
+     ENDDO
+     !
+     !TB
+     IF ((gate.AND.relaxz).AND.(ipol==3)) WRITE( stdout, '("Total force in z direction = 0 disabled")')
+     !
+     IF ( (do_comp_esm .AND. ( esm_bc /= 'pbc' )).OR.(gate.AND.relaxz) ) THEN
+        !
+        ! ... impose total force along xy = 0
+        !
+        DO na = 1, nat
+           IF ( ipol /= 3) force(ipol,na) = force(ipol,na)  &
+                                            - sumfor / DBLE( nat )
+        ENDDO
+        !
+     ELSEIF ( qmmm_mode < 0 ) THEN
+        !
+        ! ... impose total force = 0 except in a QM-MM calculation
+        !
+        DO na = 1, nat
+           force(ipol,na) = force(ipol,na) - sumfor / DBLE( nat ) 
+        ENDDO
+        !
+     ENDIF
+     !
+  ENDDO
+  !
+  ! ... call run_extffield to apply external force fields on ions
+  ! 
+  IF ( nextffield > 0 ) THEN 
+     tau(:,:) = tau(:,:)*alat
+     CALL apply_extffield_PW(istep,nextffield,tau,force)
+     tau(:,:) = tau(:,:)/alat
+  END IF
+  !
+  ! ... resymmetrize (should not be needed, but ...)
+  !
+  CALL symvector( nat, force )
+  !
+  IF ( remove_rigid_rot ) &
+     CALL remove_tot_torque( nat, tau, amass(ityp(:)), force  )
+  !
+  IF( textfor ) force(:,:) = force(:,:) + extfor(:,:)
+  !
+  ! ... call void routine for user define/ plugin patches on external forces
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_ext_forces() 
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) THEN
+     IF (is_ms_gcs()) CALL run_ms_gcs()
+  END IF
+#endif
+  !
+  ! ... write on output the forces
+  !
+  WRITE( stdout, '(/,5x,"Forces acting on atoms (cartesian axes, Ry/au):", / )')
+  DO na = 1, nat
+     WRITE( stdout, 9035) na, ityp(na), force(:,na)
+  ENDDO
+  !
+  ! ... forces on fixed coordinates are set to zero ( C.S. 15/10/2003 )
+  !
+  force(:,:)    = force(:,:)    * DBLE( if_pos )
+  forcescc(:,:) = forcescc(:,:) * DBLE( if_pos )
+  !
+!civn 
+! IF ( iverbosity > 0 ) THEN
+  IF ( .true.         ) THEN
+!
+     IF ( do_comp_mt ) THEN
+        WRITE( stdout, '(5x,"The Martyna-Tuckerman correction term to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), ( force_mt(ipol,na), ipol = 1, 3 )
+        ENDDO
+     END IF
+     !
+     WRITE( stdout, '(5x,"The non-local contrib.  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcenl(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The ionic contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceion(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The local contribution  to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcelc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The core correction contribution to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcecc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The Hubbard contrib.    to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forceh(ipol,na), ipol = 1, 3 )
+     ENDDO
+     WRITE( stdout, '(5x,"The SCF correction term to forces")')
+     DO na = 1, nat
+        WRITE( stdout, 9035) na, ityp(na), ( forcescc(ipol,na), ipol = 1, 3 )
+     ENDDO
+     !
+     IF ( llondon) THEN
+        WRITE( stdout, '(/,5x,"Dispersion contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_disp(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF ( ldftd3 ) THEN
+        WRITE( stdout, '(/,5x,"DFT-D3 dispersion contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_d3(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF (lxdm) THEN
+        WRITE( stdout, '(/,5x,"XDM contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_disp_xdm(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     ! again, as above, if condition is to avoid redundant printing
+     IF ( mbd_vdw ) THEN
+        WRITE( stdout, '(/,5x, "MBD contribution to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (2.0d0*FmbdvdW(ipol, na), ipol = 1, 3)
+        ENDDO
+     ELSE IF ( ts_vdw ) THEN
+        WRITE( stdout, '(/,5x, "TS-VDW contribution to forces")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (2.0d0*FtsvdW(ipol, na), ipol = 1, 3)
+        ENDDO
+     ENDIF
+
+     !
+     ! TB gate forces
+     IF ( gate ) THEN
+        WRITE( stdout, '(/,5x,"Gate contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (forcegate(ipol,na), ipol = 1, 3)
+        ENDDO
+     END IF
+     !
+     IF ( lrism ) THEN
+        WRITE( stdout, '(/,5x,"3D-RISM Solvation contribution to forces:")')
+        DO na = 1, nat
+           WRITE( stdout, 9035) na, ityp(na), (force_sol(ipol,na), ipol = 1, 3)
+        END DO
+     END IF
+     !
+  END IF
+#if defined (__OSCDFT)
+  IF (use_oscdft) CALL oscdft_print_forces(oscdft_ctx)
+#endif
+  !
+  sumfor = 0.D0
+  sumscf = 0.D0
+  !
+  DO na = 1, nat
+     !
+     sumfor = sumfor + force(1,na)**2 + force(2,na)**2 + force(3,na)**2
+     sumscf = sumscf + forcescc(1,na)**2 + forcescc(2,na)**2+ forcescc(3,na)**2
+     !
+  ENDDO
+  !
+  sumfor = SQRT( sumfor )
+  sumscf = SQRT( sumscf )
+  !
+  WRITE( stdout, '(/5x,"Total force = ",F12.6,5X, &
+              &  "Total SCF correction = ",F12.6)') sumfor, sumscf
+  !
+  IF ( llondon .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_disp(1,na)**2 + force_disp(2,na)**2 + force_disp(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total Dispersion Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( ldftd3 .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_d3(1,na)**2 + force_d3(2,na)**2 + force_d3(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "DFT-D3 dispersion Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( lxdm .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_disp_xdm(1,na)**2 + force_disp_xdm(2,na)**2 + force_disp_xdm(3,na)**2
+     ENDDO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total XDM Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  IF ( lrism .AND. iverbosity > 0 ) THEN
+     !
+     sum_mm = 0.D0
+     DO na = 1, nat
+        sum_mm = sum_mm + &
+                 force_sol(1,na)**2 + force_sol(2,na)**2 + force_sol(3,na)**2
+     END DO
+     sum_mm = SQRT( sum_mm )
+     WRITE ( stdout, '(/,5x, "Total 3D-RISM Solvation Force = ",F12.6)') sum_mm
+     !
+  END IF
+  !
+  DEALLOCATE( forcenl, forcelc, forcecc, forceh, forceion, forcescc )
+  IF ( llondon  ) DEALLOCATE( force_disp       )
+  IF ( ldftd3   ) DEALLOCATE( force_d3         )
+  IF ( lxdm     ) DEALLOCATE( force_disp_xdm   ) 
+  IF ( lelfield ) DEALLOCATE( forces_bp_efield )
+  IF ( lrism    ) DEALLOCATE( force_sol        )
+  IF(ALLOCATED(force_mt))   DEALLOCATE( force_mt )
+  !
+  ! FIXME: what is the following line good for?
+  !
+  lforce = .TRUE.
+  !
+  CALL stop_clock( 'forces' )
+  !
+  IF ( ( sumfor < 10.D0*sumscf ) .AND. ( sumfor > nat*eps ) ) &
+  WRITE( stdout,'(5x,"SCF correction compared to forces is large: ", &
+                   &  "reduce conv_thr to get better values")')
+  RETURN
+  !
+9035 FORMAT(5X,'atom ',I4,' type ',I2,'   force = ',3F14.8)
+  !
+END SUBROUTINE forces
diff --git a/patches/qespresso-7.2.diff/PW/src/plugin_ext_forces.f90 b/patches/qespresso-7.2.diff/PW/src/plugin_ext_forces.f90
new file mode 100644
index 0000000000..5d4762fb42
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/plugin_ext_forces.f90
@@ -0,0 +1,74 @@
+!
+! Copyright (C) 2001-2009 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE plugin_ext_forces()
+  !----------------------------------------------------------------------------
+  !
+  !
+  USE mp,               ONLY : mp_bcast
+  USE mp_images,        ONLY : intra_image_comm
+  USE io_global,        ONLY : stdout, ionode, ionode_id
+  USE kinds,            ONLY : DP
+  !
+  USE plugin_flags,     ONLY : use_plumed
+  !
+  USE cell_base,        ONLY : alat, at
+  USE ions_base,        ONLY : tau, nat, amass, ityp
+  USE force_mod,        ONLY : force,sigma
+  USE control_flags,    ONLY : istep
+  USE ener,             ONLY : etot 
+
+  USE plumed_module,    ONLY: plumed_f_gcmd
+  !
+  IMPLICIT NONE
+  !
+  INTEGER:: i,j,ia
+  REAL(DP) :: at_plumed(3,3)
+  REAL(DP) :: virial(3,3)
+  REAL(DP) :: volume
+  REAL(DP), ALLOCATABLE :: tau_plumed(:,:)
+  REAL(DP) :: masses_plumed(nat)
+  !
+  masses_plumed = 0.0_DP
+  IF(use_plumed) then
+    IF(ionode)THEN
+      at_plumed=alat*at;  ! the cell, rescaled properly
+      allocate(tau_plumed(3,nat))
+      tau_plumed=alat*tau
+      volume=+at_plumed(1,1)*at_plumed(2,2)*at_plumed(3,3) &
+             +at_plumed(1,2)*at_plumed(2,3)*at_plumed(3,1) &
+             +at_plumed(1,3)*at_plumed(2,1)*at_plumed(3,2) &
+             -at_plumed(1,1)*at_plumed(3,2)*at_plumed(2,3) &
+             -at_plumed(1,2)*at_plumed(3,3)*at_plumed(2,1) &
+             -at_plumed(1,3)*at_plumed(3,1)*at_plumed(2,2) 
+      virial=-sigma*volume
+
+      ! the masses in QE are stored per type, see q-e//Modules/ions_base.f90
+      do ia=1,nat
+        masses_plumed(ia)=amass(ityp(ia))
+      end do
+
+      CALL plumed_f_gcmd("setStep"//char(0),istep)
+      CALL plumed_f_gcmd("setMasses"//char(0),masses_plumed)
+      CALL plumed_f_gcmd("setForces"//char(0),force)
+      CALL plumed_f_gcmd("setPositions"//char(0),tau_plumed)
+      CALL plumed_f_gcmd("setBox"//char(0),at_plumed)
+      CALL plumed_f_gcmd("setVirial"//char(0),virial)
+      CALL plumed_f_gcmd("setEnergy"//char(0),etot)
+      CALL plumed_f_gcmd("calc"//char(0),0)
+
+      sigma=-virial/volume
+
+      deallocate(tau_plumed)
+    ENDIF
+    CALL mp_bcast(force, ionode_id, intra_image_comm)
+    CALL mp_bcast(sigma, ionode_id, intra_image_comm)
+  ENDIF
+  !
+  !
+END SUBROUTINE plugin_ext_forces
diff --git a/patches/qespresso-7.2.diff/PW/src/plugin_ext_forces.f90.preplumed b/patches/qespresso-7.2.diff/PW/src/plugin_ext_forces.f90.preplumed
new file mode 100644
index 0000000000..b184498b58
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/plugin_ext_forces.f90.preplumed
@@ -0,0 +1,23 @@
+!
+! Copyright (C) 2001-2009 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE plugin_ext_forces()
+  !----------------------------------------------------------------------------
+  !
+  !
+  USE mp,               ONLY : mp_bcast
+  USE mp_images,        ONLY : intra_image_comm
+  USE io_global,        ONLY : stdout, ionode, ionode_id
+  USE kinds,            ONLY : DP
+  !
+  USE plugin_flags
+  !
+  IMPLICIT NONE
+  !
+  !
+END SUBROUTINE plugin_ext_forces
diff --git a/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90 b/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90
new file mode 100644
index 0000000000..ed5ae7a26d
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90
@@ -0,0 +1,64 @@
+!
+! Copyright (C) 2010 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE plugin_initialization()
+  !----------------------------------------------------------------------------
+  !
+  USE io_global,        ONLY : stdout, ionode
+  USE kinds,            ONLY : DP
+  USE io_files,         ONLY : tmp_dir
+  !
+  USE plugin_flags,     ONLY : use_plumed
+  !
+  USE ions_base,        ONLY : amass, ityp, nat
+  !
+  USE dynamics_module,  ONLY : dt
+  USE constants,        ONLY : au_ps
+
+  USE plumed_module,    ONLY : plumed_f_installed, plumed_f_gcreate, plumed_f_gcmd
+  !
+  !
+  IMPLICIT NONE
+  !
+  INTEGER  :: na
+  INTEGER  :: plumedavailable
+  REAL*8   :: energyUnits,lengthUnits,timeUnits 
+  !
+  IF(use_plumed) then
+
+     CALL plumed_f_installed(plumedavailable)
+   
+     IF(plumedavailable<=0)THEN
+        write(stdout,*)"YOU ARE LOOKING FOR PLUMED BUT LOOKS LIKE IT IS NOT AVAILABLE: DO YOU HAVE IT IN YOUR LD_LIBRARY_PATH?" 
+        STOP 
+     ELSE 
+        IF (ionode) THEN
+
+            write(stdout,*)"  CREATING PLUMED FROM THE PROGRAM" 
+            call plumed_f_gcreate()
+            CALL plumed_f_gcmd("setRealPrecision"//char(0),8)
+            energyUnits=1312.75  ! Ry to kjoule mol 
+            lengthUnits=0.0529177249 ! bohr to nm
+            timeUnits=2*au_ps ! internal time to ps
+            call plumed_f_gcmd("setMDEnergyUnits"//char(0),energyUnits)
+            call plumed_f_gcmd("setMDLengthUnits"//char(0),lengthUnits)
+            call plumed_f_gcmd("setMDTimeUnits"//char(0),timeUnits)
+            call plumed_f_gcmd("setPlumedDat"//char(0),"plumed.dat"//char(0))
+            call plumed_f_gcmd("setLogFile"//char(0),"PLUMED.OUT"//char(0))
+            call plumed_f_gcmd("setNatoms"//char(0),nat)
+            call plumed_f_gcmd("setMDEngine"//char(0),"qespresso");
+            call plumed_f_gcmd("setTimestep"//char(0),dt);
+            call plumed_f_gcmd("init"//char(0),0);
+
+
+        ENDIF
+     ENDIF
+  ENDIF
+  !
+  !
+END SUBROUTINE plugin_initialization
diff --git a/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90.preplumed b/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90.preplumed
new file mode 100644
index 0000000000..f2c9c0097f
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/plugin_initialization.f90.preplumed
@@ -0,0 +1,21 @@
+!
+! Copyright (C) 2010 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE plugin_initialization()
+  !----------------------------------------------------------------------------
+  !
+  USE io_global,        ONLY : stdout, ionode
+  USE kinds,            ONLY : DP
+  USE io_files,         ONLY : tmp_dir
+  !
+  USE plugin_flags
+  !
+  IMPLICIT NONE
+  !
+  !
+END SUBROUTINE plugin_initialization
diff --git a/patches/qespresso-7.2.diff/PW/src/run_pwscf.f90 b/patches/qespresso-7.2.diff/PW/src/run_pwscf.f90
new file mode 100644
index 0000000000..b94431e9b1
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/run_pwscf.f90
@@ -0,0 +1,569 @@
+!
+! Copyright (C) 2013-2020 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE run_pwscf( exit_status ) 
+  !----------------------------------------------------------------------------
+  !! Author: Paolo Giannozzi  
+  !! License: GNU  
+  !! Summary: Run an instance of the Plane Wave Self-Consistent Field code
+  !
+  !! Run an instance of the Plane Wave Self-Consistent Field code 
+  !! MPI initialization and input data reading is performed in the 
+  !! calling code - returns in exit_status the exit code for pw.x, 
+  !! returned in the shell. Values are:  
+  !! * 0: completed successfully
+  !! * 1: an error has occurred (value returned by the errore() routine)
+  !! * 2-127: convergence error
+  !!    * 2: scf convergence error
+  !!    * 3: ion convergence error
+  !! * 128-255: code exited due to specific trigger
+  !!    * 255: exit due to user request, or signal trapped,
+  !!          or time > max_seconds
+  !!     (note: in the future, check_stop_now could also return a value
+  !!     to specify the reason of exiting, and the value could be used
+  !!     to return a different value for different reasons)
+  !
+  !! @Note
+  !! 10/01/17 Samuel Ponce: Add Ford documentation
+  !! @endnote
+  !!
+  !
+  USE kinds,                ONLY : DP
+  USE mp,                   ONLY : mp_bcast, mp_sum
+  USE io_global,            ONLY : stdout, ionode, ionode_id
+  USE parameters,           ONLY : ntypx, npk
+  USE upf_params,           ONLY : lmaxx
+  USE cell_base,            ONLY : fix_volume, fix_area
+  USE control_flags,        ONLY : conv_elec, gamma_only, ethr, lscf, treinit_gvecs
+  USE control_flags,        ONLY : conv_ions, istep, nstep, restart, lmd, lbfgs,&
+                                   lensemb, lforce=>tprnfor, tstress
+  USE control_flags,        ONLY : io_level
+  USE cellmd,               ONLY : lmovecell
+  USE command_line_options, ONLY : command_line
+  USE force_mod,            ONLY : sigma, force
+  USE check_stop,           ONLY : check_stop_init, check_stop_now
+  USE mp_images,            ONLY : intra_image_comm
+  USE extrapolation,        ONLY : update_file, update_pot
+  USE scf,                  ONLY : rho
+  USE lsda_mod,             ONLY : nspin
+  USE fft_base,             ONLY : dfftp
+  !
+  USE plugin_flags,         ONLY : use_plumed
+  !
+  USE qmmm,                 ONLY : qmmm_initialization, qmmm_shutdown, &
+                                   qmmm_update_positions, qmmm_update_forces
+  USE qexsd_module,         ONLY : qexsd_set_status
+  USE xc_lib,               ONLY : xclib_dft_is, stop_exx, exx_is_active
+  USE beef,                 ONLY : beef_energies
+  USE ldaU,                 ONLY : lda_plus_u
+  USE add_dmft_occ,         ONLY : dmft
+  USE extffield,            ONLY : init_extffield, close_extffield
+  USE input_parameters,     ONLY : nextffield
+  !
+  USE device_fbuff_m,             ONLY : dev_buf
+  !
+#if defined (__ENVIRON)
+  USE plugin_flags,      ONLY : use_environ
+  USE environ_pw_module, ONLY : is_ms_gcs, init_ms_gcs
+#endif
+#if defined (__OSCDFT)
+  USE plugin_flags,      ONLY : use_oscdft
+  USE oscdft_base,       ONLY : oscdft_ctx
+  USE oscdft_functions,  ONLY : oscdft_run_pwscf
+#endif
+  !
+  IMPLICIT NONE
+  !
+  INTEGER, INTENT(OUT) :: exit_status
+  !! Gives the exit status at the end
+  !
+  LOGICAL, EXTERNAL :: matches
+  ! checks if first string is contained in the second
+  !
+  ! ... local variables
+  !
+  INTEGER :: idone 
+  ! counter of electronic + ionic steps done in this run
+  INTEGER :: ions_status
+  ! ions_status =  3  not yet converged
+  ! ions_status =  2  converged, restart with nonzero magnetization
+  ! ions_status =  1  converged, final step with current cell needed
+  ! ions_status =  0  converged, exiting
+  !
+  LOGICAL :: optimizer_failed = .FALSE.
+  !
+  INTEGER :: ierr
+  ! collect error codes
+  !
+  ions_status = 3
+  exit_status = 0
+  IF ( ionode ) WRITE( UNIT = stdout, FMT = 9010 ) ntypx, npk, lmaxx
+  !
+  IF (ionode) CALL plugin_arguments()
+  CALL plugin_arguments_bcast( ionode_id, intra_image_comm )
+  !
+  ! ... needs to come before iosys() so some input flags can be
+  !     overridden without needing to write PWscf specific code.
+  ! 
+  CALL qmmm_initialization()
+  !
+  ! ... convert to internal variables
+  !
+  CALL iosys()
+  !
+  ! ... If executable names is "dist.x", compute atomic distances, angles,
+  ! ... nearest neighbors, write them to file "dist.out", exit
+  !
+  IF ( matches('dist.x',command_line) ) THEN
+     IF (ionode) CALL run_dist( exit_status )
+     RETURN
+  ENDIF
+  !
+  IF ( gamma_only ) WRITE( UNIT = stdout, &
+     & FMT = '(/,5X,"gamma-point specific algorithms are used")' )
+  !
+  ! call to void routine for user defined / plugin patches initializations
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_initialization()
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) THEN
+     IF (is_ms_gcs()) CALL init_ms_gcs()
+  END IF
+#endif
+  !
+  CALL check_stop_init()
+  !
+  CALL setup()
+  !
+  CALL qmmm_update_positions()
+  !
+  ! ... dry run: code will stop here if called with exit file present
+  ! ... useful for a quick and automated way to check input data
+  !
+  IF ( nstep == 0 .OR. check_stop_now() ) THEN
+     CALL pre_init()
+     CALL data_structure( gamma_only )
+     CALL summary()
+     CALL memory_report()
+     exit_status = 255
+     CALL qexsd_set_status( exit_status )
+     CALL punch( 'config-init' )
+     RETURN
+  ENDIF
+  !
+  CALL init_run()
+  !
+  !  read external force fields parameters
+  ! 
+  IF ( nextffield > 0 .AND. ionode) THEN
+     !
+     CALL init_extffield( 'PW', nextffield )
+     !
+  END IF
+  !
+  IF ( check_stop_now() ) THEN
+     exit_status = 255
+     CALL qexsd_set_status( exit_status )
+     CALL punch( 'config' )
+     RETURN
+  ENDIF
+  !
+  main_loop: DO idone = 1, nstep
+     !
+     ! ... electronic self-consistency or band structure calculation
+     !
+#if defined (__OSCDFT)
+     IF (use_oscdft) THEN
+        CALL oscdft_run_pwscf(oscdft_ctx)
+     ELSE
+#endif
+     IF ( .NOT. lscf) THEN
+        CALL non_scf()
+     ELSE
+        CALL electrons()
+     END IF
+#if defined (__OSCDFT)
+     END IF
+#endif
+     !
+     ! ... code stopped by user or not converged
+     !
+     IF ( check_stop_now() .OR. .NOT. conv_elec ) THEN
+        IF ( check_stop_now() ) THEN
+            exit_status = 255
+        ELSE
+           IF (dmft) THEN
+              exit_status =  131
+           ELSE
+              exit_status = 2
+           ENDIF
+        ENDIF
+        CALL qexsd_set_status(exit_status)
+        IF(exx_is_active()) then
+          CALL punch( 'all' )
+        ELSE
+          CALL punch( 'config' )
+        ENDIF
+        RETURN
+     ENDIF
+     !
+     ! ... file in CASINO format written here if required
+     !
+     IF ( lmd ) THEN
+        CALL pw2casino( istep )
+     ELSE
+        CALL pw2casino( 0 )
+     END IF
+     !
+     ! ... ionic section starts here
+     !
+     CALL start_clock( 'ions' ); !write(*,*)' start ions' ; FLUSH(6)
+     conv_ions = .TRUE.
+     !
+     ! ... force calculation
+     !
+     IF ( lforce ) CALL forces()
+     !
+     ! ... stress calculation
+     !
+     IF ( tstress ) CALL stress( sigma )
+     !
+     IF ( lmd .OR. lbfgs ) THEN
+        !
+        ! ... add information on this ionic step to xml file
+        !
+        CALL add_qexsd_step( idone )
+        !
+        IF (fix_volume) CALL impose_deviatoric_stress( sigma )
+        IF (fix_area)   CALL impose_deviatoric_stress_2d( sigma )
+        !
+        ! ... save data needed for potential and wavefunction extrapolation
+        !
+        CALL update_file()
+        !
+        ! ... ionic step (for molecular dynamics or optimization)
+        !
+        CALL move_ions ( idone, ions_status, optimizer_failed )
+        conv_ions = ( ions_status == 0 ) .OR. &
+                    ( ions_status == 1 .AND. treinit_gvecs )
+        !
+        IF ( xclib_dft_is('hybrid') )  CALL stop_exx()
+        !
+        ! ... save restart information for the new configuration
+        !
+        IF ( idone <= nstep .AND. .NOT. conv_ions ) THEN
+            exit_status = 255
+            CALL qexsd_set_status( exit_status )
+            CALL punch( 'config-only' )
+        END IF
+        !
+     END IF
+     !
+     CALL stop_clock( 'ions' ); !write(*,*)' stop ions' ; FLUSH(6)
+     !
+     ! ... send out forces to MM code in QM/MM run
+     !
+     CALL qmmm_update_forces( force, rho%of_r, nspin, dfftp )
+     !
+     ! ... exit condition (ionic convergence) is checked here
+     !
+     IF ( conv_ions .OR. optimizer_failed ) EXIT main_loop
+     !
+     ! ... receive new positions from MM code in QM/MM run
+     !
+     CALL qmmm_update_positions()
+     !
+     ! ... terms of the hamiltonian depending upon nuclear positions
+     ! ... are reinitialized here
+     !
+     IF ( lmd .OR. lbfgs ) THEN
+        !
+        IF ( ions_status == 1 ) THEN
+           !
+           ! ... final scf calculation with G-vectors for final cell
+           !
+           lbfgs=.FALSE.; lmd=.FALSE.
+           WRITE( UNIT = stdout, FMT=9020 ) 
+           !
+           CALL reset_gvectors( )
+           !
+           ! ... read atomic occupations for DFT+U(+V)
+           !
+           IF ( lda_plus_u ) CALL read_ns()
+           !
+        ELSE IF ( ions_status == 2 ) THEN
+           !
+           ! ... check whether nonzero magnetization is real
+           !
+           CALL reset_magn()
+           !
+        ELSE
+           !
+           IF ( treinit_gvecs ) THEN
+              !
+              ! ... prepare for next step with freshly computed G vectors
+              !
+              IF ( lmovecell) CALL scale_h()
+              CALL reset_gvectors ( )
+              !
+           ELSE
+              !
+              ! ... update the wavefunctions, charge density, potential
+              ! ... update_pot initializes structure factor array as well
+              !
+              CALL update_pot()
+              !
+              ! ... re-initialize atomic position-dependent quantities
+              !
+              CALL hinit1()
+              !
+           END IF
+           !
+        END IF
+        !
+     ENDIF
+     ! ... Reset convergence threshold of iterative diagonalization for
+     ! ... the first scf iteration of each ionic step (after the first)
+     !
+     ethr = 1.0D-6
+     !
+     CALL dev_buf%reinit( ierr )
+     IF ( ierr .ne. 0 ) CALL infomsg( 'run_pwscf', 'Cannot reset GPU buffers! Some buffers still locked.' )
+     !
+  ENDDO main_loop
+  !
+  ! Set correct exit_status
+  !
+  IF ( .NOT. conv_ions .OR. optimizer_failed ) THEN
+      exit_status =  3
+  ELSE
+      ! All good
+      exit_status = 0
+   END IF
+  !
+  ! ... save final data file
+  !
+  CALL qexsd_set_status( exit_status )
+  IF ( lensemb ) CALL beef_energies( )
+  IF ( io_level > -2 ) CALL punch( 'all' )
+  !
+  ! finalize plumed
+  !
+  IF(use_plumed) then
+      CALL plumed_f_gfinalize()
+  ENDIF
+  !
+  CALL qmmm_shutdown()
+  !
+  RETURN
+  !
+9010 FORMAT( /,5X,'Current dimensions of program PWSCF are:', &
+           & /,5X,'Max number of different atomic species (ntypx) = ',I2,&
+           & /,5X,'Max number of k-points (npk) = ',I6,       &
+           & /,5X,'Max angular momentum in pseudopotentials (lmaxx) = ',i2)
+9020 FORMAT( /,5X,'Final scf calculation at the relaxed structure.', &
+          &  /,5X,'The G-vectors are recalculated for the final unit cell', &
+          &  /,5X,'Results may differ from those at the preceding step.' )
+  !
+END SUBROUTINE run_pwscf
+!
+!
+!-------------------------------------------------------------
+SUBROUTINE reset_gvectors( )
+!-------------------------------------------------------------
+  !
+  !! Prepare a new scf calculation with newly recomputed grids,
+  !! restarting from scratch, not from available data of previous
+  !! steps (dimensions and file lengths will be different in general)
+  !! Useful as a check of variable-cell optimization: 
+  !! once convergence is achieved, compare the final energy with the
+  !! energy computed with G-vectors and plane waves for the final cell
+  !
+  USE io_global,  ONLY : stdout
+  USE basis,      ONLY : starting_wfc, starting_pot
+  USE fft_base,   ONLY : dfftp
+  USE fft_base,   ONLY : dffts
+  USE xc_lib,     ONLY : xclib_dft_is
+  ! 
+  IMPLICIT NONE
+  !
+  ! ... get magnetic moments from previous run before charge is deleted
+  !
+  CALL reset_starting_magnetization()
+  !
+  ! ... clean everything (FIXME: clean only what has to be cleaned)
+  !
+  CALL clean_pw( .FALSE. )
+  CALL close_files(.TRUE.)
+  !
+  IF (TRIM(starting_wfc) == 'file') starting_wfc = 'atomic+random'
+  starting_pot='atomic'
+  !
+  ! ... re-set FFT grids and re-compute needed stuff (FIXME: which?)
+  !
+  dfftp%nr1=0; dfftp%nr2=0; dfftp%nr3=0
+  dffts%nr1=0; dffts%nr2=0; dffts%nr3=0
+  !
+  CALL init_run()
+  !
+  ! ... re-set and re-initialize EXX-related stuff
+  !
+  IF ( xclib_dft_is('hybrid') ) CALL reset_exx( )
+  !
+END SUBROUTINE reset_gvectors
+!
+!
+!-------------------------------------------------------------
+SUBROUTINE reset_exx( )
+!-------------------------------------------------------------
+  USE fft_types,  ONLY : fft_type_deallocate 
+  USE exx_base,   ONLY : exx_grid_init, exx_mp_init, exx_div_check, & 
+                         coulomb_fac, coulomb_done 
+  USE exx,        ONLY : dfftt, exx_fft_create, deallocate_exx 
+  USE exx_band,   ONLY : igk_exx 
+  ! 
+  IMPLICIT NONE
+  !
+  ! ... re-set EXX-related stuff...
+  !
+  IF (ALLOCATED(coulomb_fac) ) DEALLOCATE( coulomb_fac, coulomb_done )
+  CALL deallocate_exx( )
+  IF (ALLOCATED(igk_exx)) DEALLOCATE(igk_exx) 
+  dfftt%nr1=0; dfftt%nr2=0; dfftt%nr3=0 
+  CALL fft_type_deallocate( dfftt ) ! FIXME: is this needed?
+  !
+  ! ... re-compute needed EXX-related stuff
+  !
+  CALL exx_grid_init( REINIT = .TRUE. )
+  CALL exx_mp_init()
+  CALL exx_fft_create()
+  CALL exx_div_check()
+  ! 
+END SUBROUTINE reset_exx
+!
+!
+!----------------------------------------------------------------
+SUBROUTINE reset_magn()
+  !----------------------------------------------------------------
+  !! LSDA optimization: a final configuration with zero 
+  !! absolute magnetization has been found and we check 
+  !! if it is really the minimum energy structure by 
+  !! performing a new scf iteration without any "electronic" history.
+  !
+  USE io_global,    ONLY : stdout
+  USE dfunct,       ONLY : newd
+  !
+  IMPLICIT NONE
+  !
+  WRITE( UNIT = stdout, FMT = 9010 )
+  WRITE( UNIT = stdout, FMT = 9020 )
+  !
+  ! ... re-initialize the potential (no need to re-initialize wavefunctions)
+  !
+  CALL potinit()
+  CALL newd()
+  !
+9010 FORMAT( /5X,'lsda relaxation :  a final configuration with zero', &
+           & /5X,'                   absolute magnetization has been found' )
+9020 FORMAT( /5X,'the program is checking if it is really ', &
+           &     'the minimum energy structure',             &
+           & /5X,'by performing a new scf iteration ',       & 
+           &     'without any "electronic" history' )               
+  !
+END SUBROUTINE reset_magn
+!
+!
+!-------------------------------------------------------------------
+SUBROUTINE reset_starting_magnetization() 
+  !-------------------------------------------------------------------
+  !! On input, the scf charge density is needed.  
+  !! On output, new values for starting_magnetization, angle1, angle2
+  !! estimated from atomic magnetic moments - to be used in last step.
+  !
+  USE kinds,              ONLY : DP
+  USE constants,          ONLY : pi
+  USE ions_base,          ONLY : nsp, ityp, nat
+  USE lsda_mod,           ONLY : nspin, starting_magnetization
+  USE scf,                ONLY : rho
+  USE noncollin_module,   ONLY : noncolin, angle1, angle2, domag
+  !
+  IMPLICIT NONE
+  !
+  ! ... local variables
+  !
+  INTEGER  :: i, nt, iat
+  ! loop counter on species
+  ! number of atoms per species
+  ! loop counter on atoms
+  REAL(DP) :: norm_tot, norm_xy
+  ! modulus of atomic magnetization
+  ! xy-projection of atomic magnetization
+  REAL(DP) :: theta, phi
+  ! angle between magnetization and z-axis
+  ! angle between xy-magnetization and x-axis
+  REAL(DP), ALLOCATABLE :: r_loc(:)
+  ! auxiliary array for density
+  REAL(DP), ALLOCATABLE :: m_loc(:,:)
+  ! auxiliary array for magnetization
+  !
+  IF ( (noncolin .AND. domag) .OR. nspin==2) THEN
+     ALLOCATE( r_loc(nat), m_loc(nspin-1,nat) )
+     CALL get_locals( r_loc,m_loc, rho%of_r )
+  ELSE
+     RETURN
+  ENDIF
+  !
+  DO i = 1, nsp
+     !
+     starting_magnetization(i) = 0.0_DP
+     angle1(i) = 0.0_DP
+     angle2(i) = 0.0_DP
+     nt = 0
+     !
+     DO iat = 1, nat
+        IF (ityp(iat) == i) THEN
+           nt = nt + 1
+           IF (noncolin) THEN
+              norm_tot = SQRT(m_loc(1,iat)**2+m_loc(2,iat)**2+m_loc(3,iat)**2)
+              norm_xy  = SQRT(m_loc(1,iat)**2+m_loc(2,iat)**2)
+              IF (norm_tot > 1.d-10) THEN
+                 theta = ACOS(m_loc(3,iat)/norm_tot)
+                 IF (norm_xy > 1.d-10) THEN
+                    phi = ACOS(m_loc(1,iat)/norm_xy)
+                    IF (m_loc(2,iat) < 0.d0) phi = - phi
+                 ELSE
+                    phi = 2.d0*pi
+                 ENDIF
+              ELSE
+                 theta = 2.d0*pi
+                 phi = 2.d0*pi
+              ENDIF
+              angle1(i) = angle1(i) + theta
+              angle2(i) = angle2(i) + phi
+              starting_magnetization(i) = starting_magnetization(i) + &
+                                          norm_tot/r_loc(iat)
+           ELSE
+              starting_magnetization(i) = starting_magnetization(i) + &
+                                          m_loc(1,iat)/r_loc(iat)
+           ENDIF
+        ENDIF
+     ENDDO
+     !
+     IF ( nt > 0 ) THEN
+        starting_magnetization(i) = starting_magnetization(i) / DBLE(nt)
+        angle1(i) = angle1(i) / DBLE(nt)
+        angle2(i) = angle2(i) / DBLE(nt)
+     ENDIF
+     !
+  ENDDO
+  !
+  DEALLOCATE( r_loc, m_loc )
+  !
+END SUBROUTINE reset_starting_magnetization
diff --git a/patches/qespresso-7.2.diff/PW/src/run_pwscf.f90.preplumed b/patches/qespresso-7.2.diff/PW/src/run_pwscf.f90.preplumed
new file mode 100644
index 0000000000..7bc03cbbc5
--- /dev/null
+++ b/patches/qespresso-7.2.diff/PW/src/run_pwscf.f90.preplumed
@@ -0,0 +1,560 @@
+!
+! Copyright (C) 2013-2020 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!----------------------------------------------------------------------------
+SUBROUTINE run_pwscf( exit_status ) 
+  !----------------------------------------------------------------------------
+  !! Author: Paolo Giannozzi  
+  !! License: GNU  
+  !! Summary: Run an instance of the Plane Wave Self-Consistent Field code
+  !
+  !! Run an instance of the Plane Wave Self-Consistent Field code 
+  !! MPI initialization and input data reading is performed in the 
+  !! calling code - returns in exit_status the exit code for pw.x, 
+  !! returned in the shell. Values are:  
+  !! * 0: completed successfully
+  !! * 1: an error has occurred (value returned by the errore() routine)
+  !! * 2-127: convergence error
+  !!    * 2: scf convergence error
+  !!    * 3: ion convergence error
+  !! * 128-255: code exited due to specific trigger
+  !!    * 255: exit due to user request, or signal trapped,
+  !!          or time > max_seconds
+  !!     (note: in the future, check_stop_now could also return a value
+  !!     to specify the reason of exiting, and the value could be used
+  !!     to return a different value for different reasons)
+  !
+  !! @Note
+  !! 10/01/17 Samuel Ponce: Add Ford documentation
+  !! @endnote
+  !!
+  !
+  USE kinds,                ONLY : DP
+  USE mp,                   ONLY : mp_bcast, mp_sum
+  USE io_global,            ONLY : stdout, ionode, ionode_id
+  USE parameters,           ONLY : ntypx, npk
+  USE upf_params,           ONLY : lmaxx
+  USE cell_base,            ONLY : fix_volume, fix_area
+  USE control_flags,        ONLY : conv_elec, gamma_only, ethr, lscf, treinit_gvecs
+  USE control_flags,        ONLY : conv_ions, istep, nstep, restart, lmd, lbfgs,&
+                                   lensemb, lforce=>tprnfor, tstress
+  USE control_flags,        ONLY : io_level
+  USE cellmd,               ONLY : lmovecell
+  USE command_line_options, ONLY : command_line
+  USE force_mod,            ONLY : sigma, force
+  USE check_stop,           ONLY : check_stop_init, check_stop_now
+  USE mp_images,            ONLY : intra_image_comm
+  USE extrapolation,        ONLY : update_file, update_pot
+  USE scf,                  ONLY : rho
+  USE lsda_mod,             ONLY : nspin
+  USE fft_base,             ONLY : dfftp
+  USE qmmm,                 ONLY : qmmm_initialization, qmmm_shutdown, &
+                                   qmmm_update_positions, qmmm_update_forces
+  USE qexsd_module,         ONLY : qexsd_set_status
+  USE xc_lib,               ONLY : xclib_dft_is, stop_exx, exx_is_active
+  USE beef,                 ONLY : beef_energies
+  USE ldaU,                 ONLY : lda_plus_u
+  USE add_dmft_occ,         ONLY : dmft
+  USE extffield,            ONLY : init_extffield, close_extffield
+  USE input_parameters,     ONLY : nextffield
+  !
+  USE device_fbuff_m,             ONLY : dev_buf
+  !
+#if defined (__ENVIRON)
+  USE plugin_flags,      ONLY : use_environ
+  USE environ_pw_module, ONLY : is_ms_gcs, init_ms_gcs
+#endif
+#if defined (__OSCDFT)
+  USE plugin_flags,      ONLY : use_oscdft
+  USE oscdft_base,       ONLY : oscdft_ctx
+  USE oscdft_functions,  ONLY : oscdft_run_pwscf
+#endif
+  !
+  IMPLICIT NONE
+  !
+  INTEGER, INTENT(OUT) :: exit_status
+  !! Gives the exit status at the end
+  !
+  LOGICAL, EXTERNAL :: matches
+  ! checks if first string is contained in the second
+  !
+  ! ... local variables
+  !
+  INTEGER :: idone 
+  ! counter of electronic + ionic steps done in this run
+  INTEGER :: ions_status
+  ! ions_status =  3  not yet converged
+  ! ions_status =  2  converged, restart with nonzero magnetization
+  ! ions_status =  1  converged, final step with current cell needed
+  ! ions_status =  0  converged, exiting
+  !
+  LOGICAL :: optimizer_failed = .FALSE.
+  !
+  INTEGER :: ierr
+  ! collect error codes
+  !
+  ions_status = 3
+  exit_status = 0
+  IF ( ionode ) WRITE( UNIT = stdout, FMT = 9010 ) ntypx, npk, lmaxx
+  !
+  IF (ionode) CALL plugin_arguments()
+  CALL plugin_arguments_bcast( ionode_id, intra_image_comm )
+  !
+  ! ... needs to come before iosys() so some input flags can be
+  !     overridden without needing to write PWscf specific code.
+  ! 
+  CALL qmmm_initialization()
+  !
+  ! ... convert to internal variables
+  !
+  CALL iosys()
+  !
+  ! ... If executable names is "dist.x", compute atomic distances, angles,
+  ! ... nearest neighbors, write them to file "dist.out", exit
+  !
+  IF ( matches('dist.x',command_line) ) THEN
+     IF (ionode) CALL run_dist( exit_status )
+     RETURN
+  ENDIF
+  !
+  IF ( gamma_only ) WRITE( UNIT = stdout, &
+     & FMT = '(/,5X,"gamma-point specific algorithms are used")' )
+  !
+  ! call to void routine for user defined / plugin patches initializations
+  !
+#if defined(__LEGACY_PLUGINS)
+  CALL plugin_initialization()
+#endif 
+#if defined (__ENVIRON)
+  IF (use_environ) THEN
+     IF (is_ms_gcs()) CALL init_ms_gcs()
+  END IF
+#endif
+  !
+  CALL check_stop_init()
+  !
+  CALL setup()
+  !
+  CALL qmmm_update_positions()
+  !
+  ! ... dry run: code will stop here if called with exit file present
+  ! ... useful for a quick and automated way to check input data
+  !
+  IF ( nstep == 0 .OR. check_stop_now() ) THEN
+     CALL pre_init()
+     CALL data_structure( gamma_only )
+     CALL summary()
+     CALL memory_report()
+     exit_status = 255
+     CALL qexsd_set_status( exit_status )
+     CALL punch( 'config-init' )
+     RETURN
+  ENDIF
+  !
+  CALL init_run()
+  !
+  !  read external force fields parameters
+  ! 
+  IF ( nextffield > 0 .AND. ionode) THEN
+     !
+     CALL init_extffield( 'PW', nextffield )
+     !
+  END IF
+  !
+  IF ( check_stop_now() ) THEN
+     exit_status = 255
+     CALL qexsd_set_status( exit_status )
+     CALL punch( 'config' )
+     RETURN
+  ENDIF
+  !
+  main_loop: DO idone = 1, nstep
+     !
+     ! ... electronic self-consistency or band structure calculation
+     !
+#if defined (__OSCDFT)
+     IF (use_oscdft) THEN
+        CALL oscdft_run_pwscf(oscdft_ctx)
+     ELSE
+#endif
+     IF ( .NOT. lscf) THEN
+        CALL non_scf()
+     ELSE
+        CALL electrons()
+     END IF
+#if defined (__OSCDFT)
+     END IF
+#endif
+     !
+     ! ... code stopped by user or not converged
+     !
+     IF ( check_stop_now() .OR. .NOT. conv_elec ) THEN
+        IF ( check_stop_now() ) THEN
+            exit_status = 255
+        ELSE
+           IF (dmft) THEN
+              exit_status =  131
+           ELSE
+              exit_status = 2
+           ENDIF
+        ENDIF
+        CALL qexsd_set_status(exit_status)
+        IF(exx_is_active()) then
+          CALL punch( 'all' )
+        ELSE
+          CALL punch( 'config' )
+        ENDIF
+        RETURN
+     ENDIF
+     !
+     ! ... file in CASINO format written here if required
+     !
+     IF ( lmd ) THEN
+        CALL pw2casino( istep )
+     ELSE
+        CALL pw2casino( 0 )
+     END IF
+     !
+     ! ... ionic section starts here
+     !
+     CALL start_clock( 'ions' ); !write(*,*)' start ions' ; FLUSH(6)
+     conv_ions = .TRUE.
+     !
+     ! ... force calculation
+     !
+     IF ( lforce ) CALL forces()
+     !
+     ! ... stress calculation
+     !
+     IF ( tstress ) CALL stress( sigma )
+     !
+     IF ( lmd .OR. lbfgs ) THEN
+        !
+        ! ... add information on this ionic step to xml file
+        !
+        CALL add_qexsd_step( idone )
+        !
+        IF (fix_volume) CALL impose_deviatoric_stress( sigma )
+        IF (fix_area)   CALL impose_deviatoric_stress_2d( sigma )
+        !
+        ! ... save data needed for potential and wavefunction extrapolation
+        !
+        CALL update_file()
+        !
+        ! ... ionic step (for molecular dynamics or optimization)
+        !
+        CALL move_ions ( idone, ions_status, optimizer_failed )
+        conv_ions = ( ions_status == 0 ) .OR. &
+                    ( ions_status == 1 .AND. treinit_gvecs )
+        !
+        IF ( xclib_dft_is('hybrid') )  CALL stop_exx()
+        !
+        ! ... save restart information for the new configuration
+        !
+        IF ( idone <= nstep .AND. .NOT. conv_ions ) THEN
+            exit_status = 255
+            CALL qexsd_set_status( exit_status )
+            CALL punch( 'config-only' )
+        END IF
+        !
+     END IF
+     !
+     CALL stop_clock( 'ions' ); !write(*,*)' stop ions' ; FLUSH(6)
+     !
+     ! ... send out forces to MM code in QM/MM run
+     !
+     CALL qmmm_update_forces( force, rho%of_r, nspin, dfftp )
+     !
+     ! ... exit condition (ionic convergence) is checked here
+     !
+     IF ( conv_ions .OR. optimizer_failed ) EXIT main_loop
+     !
+     ! ... receive new positions from MM code in QM/MM run
+     !
+     CALL qmmm_update_positions()
+     !
+     ! ... terms of the hamiltonian depending upon nuclear positions
+     ! ... are reinitialized here
+     !
+     IF ( lmd .OR. lbfgs ) THEN
+        !
+        IF ( ions_status == 1 ) THEN
+           !
+           ! ... final scf calculation with G-vectors for final cell
+           !
+           lbfgs=.FALSE.; lmd=.FALSE.
+           WRITE( UNIT = stdout, FMT=9020 ) 
+           !
+           CALL reset_gvectors( )
+           !
+           ! ... read atomic occupations for DFT+U(+V)
+           !
+           IF ( lda_plus_u ) CALL read_ns()
+           !
+        ELSE IF ( ions_status == 2 ) THEN
+           !
+           ! ... check whether nonzero magnetization is real
+           !
+           CALL reset_magn()
+           !
+        ELSE
+           !
+           IF ( treinit_gvecs ) THEN
+              !
+              ! ... prepare for next step with freshly computed G vectors
+              !
+              IF ( lmovecell) CALL scale_h()
+              CALL reset_gvectors ( )
+              !
+           ELSE
+              !
+              ! ... update the wavefunctions, charge density, potential
+              ! ... update_pot initializes structure factor array as well
+              !
+              CALL update_pot()
+              !
+              ! ... re-initialize atomic position-dependent quantities
+              !
+              CALL hinit1()
+              !
+           END IF
+           !
+        END IF
+        !
+     ENDIF
+     ! ... Reset convergence threshold of iterative diagonalization for
+     ! ... the first scf iteration of each ionic step (after the first)
+     !
+     ethr = 1.0D-6
+     !
+     CALL dev_buf%reinit( ierr )
+     IF ( ierr .ne. 0 ) CALL infomsg( 'run_pwscf', 'Cannot reset GPU buffers! Some buffers still locked.' )
+     !
+  ENDDO main_loop
+  !
+  ! Set correct exit_status
+  !
+  IF ( .NOT. conv_ions .OR. optimizer_failed ) THEN
+      exit_status =  3
+  ELSE
+      ! All good
+      exit_status = 0
+   END IF
+  !
+  ! ... save final data file
+  !
+  CALL qexsd_set_status( exit_status )
+  IF ( lensemb ) CALL beef_energies( )
+  IF ( io_level > -2 ) CALL punch( 'all' )
+  !
+  CALL qmmm_shutdown()
+  !
+  RETURN
+  !
+9010 FORMAT( /,5X,'Current dimensions of program PWSCF are:', &
+           & /,5X,'Max number of different atomic species (ntypx) = ',I2,&
+           & /,5X,'Max number of k-points (npk) = ',I6,       &
+           & /,5X,'Max angular momentum in pseudopotentials (lmaxx) = ',i2)
+9020 FORMAT( /,5X,'Final scf calculation at the relaxed structure.', &
+          &  /,5X,'The G-vectors are recalculated for the final unit cell', &
+          &  /,5X,'Results may differ from those at the preceding step.' )
+  !
+END SUBROUTINE run_pwscf
+!
+!
+!-------------------------------------------------------------
+SUBROUTINE reset_gvectors( )
+!-------------------------------------------------------------
+  !
+  !! Prepare a new scf calculation with newly recomputed grids,
+  !! restarting from scratch, not from available data of previous
+  !! steps (dimensions and file lengths will be different in general)
+  !! Useful as a check of variable-cell optimization: 
+  !! once convergence is achieved, compare the final energy with the
+  !! energy computed with G-vectors and plane waves for the final cell
+  !
+  USE io_global,  ONLY : stdout
+  USE basis,      ONLY : starting_wfc, starting_pot
+  USE fft_base,   ONLY : dfftp
+  USE fft_base,   ONLY : dffts
+  USE xc_lib,     ONLY : xclib_dft_is
+  ! 
+  IMPLICIT NONE
+  !
+  ! ... get magnetic moments from previous run before charge is deleted
+  !
+  CALL reset_starting_magnetization()
+  !
+  ! ... clean everything (FIXME: clean only what has to be cleaned)
+  !
+  CALL clean_pw( .FALSE. )
+  CALL close_files(.TRUE.)
+  !
+  IF (TRIM(starting_wfc) == 'file') starting_wfc = 'atomic+random'
+  starting_pot='atomic'
+  !
+  ! ... re-set FFT grids and re-compute needed stuff (FIXME: which?)
+  !
+  dfftp%nr1=0; dfftp%nr2=0; dfftp%nr3=0
+  dffts%nr1=0; dffts%nr2=0; dffts%nr3=0
+  !
+  CALL init_run()
+  !
+  ! ... re-set and re-initialize EXX-related stuff
+  !
+  IF ( xclib_dft_is('hybrid') ) CALL reset_exx( )
+  !
+END SUBROUTINE reset_gvectors
+!
+!
+!-------------------------------------------------------------
+SUBROUTINE reset_exx( )
+!-------------------------------------------------------------
+  USE fft_types,  ONLY : fft_type_deallocate 
+  USE exx_base,   ONLY : exx_grid_init, exx_mp_init, exx_div_check, & 
+                         coulomb_fac, coulomb_done 
+  USE exx,        ONLY : dfftt, exx_fft_create, deallocate_exx 
+  USE exx_band,   ONLY : igk_exx 
+  ! 
+  IMPLICIT NONE
+  !
+  ! ... re-set EXX-related stuff...
+  !
+  IF (ALLOCATED(coulomb_fac) ) DEALLOCATE( coulomb_fac, coulomb_done )
+  CALL deallocate_exx( )
+  IF (ALLOCATED(igk_exx)) DEALLOCATE(igk_exx) 
+  dfftt%nr1=0; dfftt%nr2=0; dfftt%nr3=0 
+  CALL fft_type_deallocate( dfftt ) ! FIXME: is this needed?
+  !
+  ! ... re-compute needed EXX-related stuff
+  !
+  CALL exx_grid_init( REINIT = .TRUE. )
+  CALL exx_mp_init()
+  CALL exx_fft_create()
+  CALL exx_div_check()
+  ! 
+END SUBROUTINE reset_exx
+!
+!
+!----------------------------------------------------------------
+SUBROUTINE reset_magn()
+  !----------------------------------------------------------------
+  !! LSDA optimization: a final configuration with zero 
+  !! absolute magnetization has been found and we check 
+  !! if it is really the minimum energy structure by 
+  !! performing a new scf iteration without any "electronic" history.
+  !
+  USE io_global,    ONLY : stdout
+  USE dfunct,       ONLY : newd
+  !
+  IMPLICIT NONE
+  !
+  WRITE( UNIT = stdout, FMT = 9010 )
+  WRITE( UNIT = stdout, FMT = 9020 )
+  !
+  ! ... re-initialize the potential (no need to re-initialize wavefunctions)
+  !
+  CALL potinit()
+  CALL newd()
+  !
+9010 FORMAT( /5X,'lsda relaxation :  a final configuration with zero', &
+           & /5X,'                   absolute magnetization has been found' )
+9020 FORMAT( /5X,'the program is checking if it is really ', &
+           &     'the minimum energy structure',             &
+           & /5X,'by performing a new scf iteration ',       & 
+           &     'without any "electronic" history' )               
+  !
+END SUBROUTINE reset_magn
+!
+!
+!-------------------------------------------------------------------
+SUBROUTINE reset_starting_magnetization() 
+  !-------------------------------------------------------------------
+  !! On input, the scf charge density is needed.  
+  !! On output, new values for starting_magnetization, angle1, angle2
+  !! estimated from atomic magnetic moments - to be used in last step.
+  !
+  USE kinds,              ONLY : DP
+  USE constants,          ONLY : pi
+  USE ions_base,          ONLY : nsp, ityp, nat
+  USE lsda_mod,           ONLY : nspin, starting_magnetization
+  USE scf,                ONLY : rho
+  USE noncollin_module,   ONLY : noncolin, angle1, angle2, domag
+  !
+  IMPLICIT NONE
+  !
+  ! ... local variables
+  !
+  INTEGER  :: i, nt, iat
+  ! loop counter on species
+  ! number of atoms per species
+  ! loop counter on atoms
+  REAL(DP) :: norm_tot, norm_xy
+  ! modulus of atomic magnetization
+  ! xy-projection of atomic magnetization
+  REAL(DP) :: theta, phi
+  ! angle between magnetization and z-axis
+  ! angle between xy-magnetization and x-axis
+  REAL(DP), ALLOCATABLE :: r_loc(:)
+  ! auxiliary array for density
+  REAL(DP), ALLOCATABLE :: m_loc(:,:)
+  ! auxiliary array for magnetization
+  !
+  IF ( (noncolin .AND. domag) .OR. nspin==2) THEN
+     ALLOCATE( r_loc(nat), m_loc(nspin-1,nat) )
+     CALL get_locals( r_loc,m_loc, rho%of_r )
+  ELSE
+     RETURN
+  ENDIF
+  !
+  DO i = 1, nsp
+     !
+     starting_magnetization(i) = 0.0_DP
+     angle1(i) = 0.0_DP
+     angle2(i) = 0.0_DP
+     nt = 0
+     !
+     DO iat = 1, nat
+        IF (ityp(iat) == i) THEN
+           nt = nt + 1
+           IF (noncolin) THEN
+              norm_tot = SQRT(m_loc(1,iat)**2+m_loc(2,iat)**2+m_loc(3,iat)**2)
+              norm_xy  = SQRT(m_loc(1,iat)**2+m_loc(2,iat)**2)
+              IF (norm_tot > 1.d-10) THEN
+                 theta = ACOS(m_loc(3,iat)/norm_tot)
+                 IF (norm_xy > 1.d-10) THEN
+                    phi = ACOS(m_loc(1,iat)/norm_xy)
+                    IF (m_loc(2,iat) < 0.d0) phi = - phi
+                 ELSE
+                    phi = 2.d0*pi
+                 ENDIF
+              ELSE
+                 theta = 2.d0*pi
+                 phi = 2.d0*pi
+              ENDIF
+              angle1(i) = angle1(i) + theta
+              angle2(i) = angle2(i) + phi
+              starting_magnetization(i) = starting_magnetization(i) + &
+                                          norm_tot/r_loc(iat)
+           ELSE
+              starting_magnetization(i) = starting_magnetization(i) + &
+                                          m_loc(1,iat)/r_loc(iat)
+           ENDIF
+        ENDIF
+     ENDDO
+     !
+     IF ( nt > 0 ) THEN
+        starting_magnetization(i) = starting_magnetization(i) / DBLE(nt)
+        angle1(i) = angle1(i) / DBLE(nt)
+        angle2(i) = angle2(i) / DBLE(nt)
+     ENDIF
+     !
+  ENDDO
+  !
+  DEALLOCATE( r_loc, m_loc )
+  !
+END SUBROUTINE reset_starting_magnetization
diff --git a/python/setup.py b/python/setup.py
index 0e17d007a6..cb32df4880 100644
--- a/python/setup.py
+++ b/python/setup.py
@@ -65,6 +65,11 @@ def is_platform_mac():
     extra_compile_args.append("-D__PLUMED_DEFAULT_KERNEL=" + os.path.abspath(defaultkernel))
     print( "Hardcoded PLUMED_KERNEL " + os.path.abspath(defaultkernel))
 
+plumed_disable_rtld_deepbind=os.getenv("plumed_disable_rtld_deepbind")
+if plumed_disable_rtld_deepbind is not None:
+    extra_compile_args.append("-D__PLUMED_WRAPPER_ENABLE_RTLD_DEEPBIND=0")
+    print( "Disabling RTLD_DEEPBIND")
+
 # Fixes problem with compiling the PYTHON interface in Mac OS 10.14 and higher.
 # Sets the deployment target to 10.9 when compiling on version 10.9 and above,
 # overriding distutils behaviour to target the Mac OS version python was built for.
diff --git a/regtest/.gitignore b/regtest/.gitignore
index cf2a54bde8..1515e1a328 100644
--- a/regtest/.gitignore
+++ b/regtest/.gitignore
@@ -33,6 +33,7 @@
 !/s2cm
 !/pytorch
 !/membranefusion
+!/unittest
 # These files we just want to ignore completely
 tmp
 report.txt
diff --git a/regtest/basic/rt-lepton-asmjit/der.reference b/regtest/basic/rt-lepton-asmjit/der.reference
index 941e5da42e..19328ce210 100644
--- a/regtest/basic/rt-lepton-asmjit/der.reference
+++ b/regtest/basic/rt-lepton-asmjit/der.reference
@@ -1,102 +1,102 @@
 #! FIELDS time parameter f0 f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f27 f28 f29 f30 f31 f32 f33 f34 f35 f36 f37 f38 f39 f40 f41 f42 f43 f44 f45 f46 f47 f48 f49 f50 f51 f52 f53 f54 f55 f56 f57 f58 f59 f60 f61 f62 f63 f64 f65 f66 f67 f68 f69 f70 f71 f72 f73 f74 f75 f76 f77 f78 f79 f80
- 0.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000  -10.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0067379470   -0.2000000000             nan    0.2836621855   -0.9589242747   12.4278817075   -1.0875052810   11.9173974519   -0.3084841247             nan             nan    0.0975609756   -0.0384615385    0.0408248290   -0.0408248290   74.2099485248  -74.2032105778    0.0001815832   -0.0001816162    0.0134740587   -0.0134777296    0.1961161351    0.2041241452   -0.0416666667   -0.0416666667             nan   -0.0392232270   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -0.0384615385    0.0384615385   -0.0198019802    0.0198019802   -0.0000000000  -10.0000000000   75.0000000000   -0.0400000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0216608494  -10.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000  -10.0000000000  -10.0000000000   75.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 1.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0074465831   -0.2040816327             nan    0.1865123694   -0.9824526126   28.7464831985   -1.0360406035   28.2420575222   -0.1932343878             nan             nan    0.0999750062   -0.0399840064    0.0425447142   -0.0425447142   67.1486131340  -67.1411665509    0.0002217818   -0.0002218310    0.0148906888   -0.0148956439    0.1999600120    0.2084690996   -0.0434593655   -0.0434593655             nan   -0.0408081657   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -0.0399840064    0.0399840064   -0.0206100577    0.0206100577   -0.0000000000   -9.8000000000   72.0300000000   -0.0416493128    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0232155236   -9.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.8000000000   -9.8000000000   72.0300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 2.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0082297470   -0.2083333333             nan    0.0874989834   -0.9961646088  130.6152798138   -1.0077151398  130.1143191237   -0.0881740503             nan             nan    0.1024590164   -0.0415973378    0.0443764920   -0.0443764920   60.7593236329  -60.7510938858    0.0002708783   -0.0002709516    0.0164561501   -0.0164628388    0.2039542541    0.2130071614   -0.0453720508   -0.0453720508             nan   -0.0424904696   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000001   -0.0415973378    0.0415973378   -0.0214684414    0.0214684414   -0.0000000001   -9.6000000000   69.1200000000   -0.0434027778    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0248817821   -9.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.6000000000   -9.6000000000   69.1200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 3.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0090952771   -0.2127659574             nan   -0.0123886635   -0.9999232576 6515.5501058438   -1.0001535025 6515.0500866574    0.0123905652             nan             nan    0.1050144395   -0.0433087917    0.0463301656   -0.0463301656   54.9781338646  -54.9690385875    0.0003308415   -0.0003309510    0.0181860404   -0.0181950692    0.2081076445    0.2177517782   -0.0474158369   -0.0474158369             nan   -0.0442782222   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000003   -0.0433087917    0.0433087917   -0.0223813787    0.0223813787   -0.0000000003   -9.4000000000   66.2700000000   -0.0452693526    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0266676337   -9.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.4000000000   -9.4000000000   66.2700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 4.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0100518357   -0.2173913043             nan   -0.1121525269   -0.9936910036   79.5026991815   -1.0127384155   79.0011169412    0.1135811724             nan             nan    0.1076426265   -0.0451263538    0.0484168917   -0.0484168917   49.7471837388  -49.7371319031    0.0004040759   -0.0004042393    0.0200975787   -0.0201097663    0.2124296443    0.2227177016   -0.0496031746   -0.0496031746             nan   -0.0461803575   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000007   -0.0451263538    0.0451263538   -0.0233535731    0.0233535731   -0.0000000007   -9.2000000000   63.4800000000   -0.0472589792    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0285816621   -9.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.2000000000   -9.2000000000   63.4800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 5.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0111089965   -0.2222222222             nan   -0.2107957994   -0.9775301177   22.5048485842   -1.0465011412   21.9991672845    0.2205980447             nan             nan    0.1103448276   -0.0470588235    0.0506491451   -0.0506491451   45.0141201485  -45.0030111520    0.0004935174   -0.0004937611    0.0222097690   -0.0222262205    0.2169304578    0.2279211529   -0.0519480519   -0.0519480519             nan   -0.0482067684   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000018   -0.0470588235    0.0470588235   -0.0243902439    0.0243902439   -0.0000000018   -9.0000000000   60.7500000000   -0.0493827160    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0306330670   -9.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.0000000000   -9.0000000000   60.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 6.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0122773399   -0.2272727273             nan   -0.3073328700   -0.9516020739   10.5872209546   -1.1043055130   10.0748214171    0.3393893826             nan             nan    0.1131221719   -0.0491159136    0.0530409123   -0.0530409123   40.7315730024  -40.7192956625    0.0006027506   -0.0006031141    0.0245435790   -0.0245657862    0.2216211036    0.2333800140   -0.0544662309   -0.0544662309             nan   -0.0503684326   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000044   -0.0491159136    0.0491159136   -0.0254971953    0.0254971953   -0.0000000044   -8.8000000000   58.0800000000   -0.0516528926    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0328317083   -8.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.8000000000   -8.8000000000   58.0800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 7.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0135685590   -0.2325581395             nan   -0.4007991721   -0.9161659367    6.2251005185   -1.1913838780    5.7032250479    0.4775056719             nan             nan    0.1159756451   -0.0513083633    0.0556079186   -0.0556079186   36.8566811293  -36.8431125703    0.0007361521   -0.0007366944    0.0271221343   -0.0271521109    0.2265134947    0.2391140499   -0.0571755289   -0.0571755289             nan   -0.0526775569   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000105   -0.0513083633    0.0513083633   -0.0266808965    0.0266808965   -0.0000000105   -8.6000000000   55.4700000000   -0.0540832883    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0351881537   -8.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.6000000000   -8.6000000000   55.4700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 8.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0149955768   -0.2380952381             nan   -0.4902608213   -0.8715757724    4.1605009267   -1.3164055393    3.6261918088    0.6453820609             nan             nan    0.1189060642   -0.0536480687    0.0583678974   -0.0583678974   33.3506633089  -33.3356677321    0.0008990649   -0.0008998740    0.0299709291   -0.0300113933    0.2316205273    0.2451451689   -0.0600961538   -0.0600961538             nan   -0.0551477446   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000246   -0.0536480687    0.0536480687   -0.0279485746    0.0279485746   -0.0000000246   -8.4000000000   52.9200000000   -0.0566893424    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0377137293   -8.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.4000000000   -8.4000000000   52.9200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 9.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0165726754   -0.2439024390             nan   -0.5748239465   -0.8182771111    3.0264276484   -1.4934792519    2.4764564729    0.8584876377             nan             nan    0.1219140506   -0.0561482313    0.0613409091   -0.0613409091   30.1784301364  -30.1618574610    0.0010980111   -0.0010992180    0.0331180528   -0.0331726738    0.2369561802    0.2514977274   -0.0632511069   -0.0632511069             nan   -0.0577941903   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000565   -0.0561482313    0.0561482313   -0.0293083236    0.0293083236   -0.0000000565   -8.2000000000   50.4300000000   -0.0594883998    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0404205742   -8.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.2000000000   -8.2000000000   50.4300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 10.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0183156389   -0.2500000000             nan   -0.6536436209   -0.7568024953    2.3405501219   -1.7459624103    1.7713341726    1.1412371917             inf            -inf    0.1250000000   -0.0588235294    0.0645497224   -0.0645497224   27.3082328360  -27.2899171971    0.0013409507   -0.0013427512    0.0365944331   -0.0366681637    0.2425356250    0.2581988897   -0.0666666667   -0.0666666667             nan   -0.0606339063   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000001270   -0.0588235294    0.0588235294   -0.0307692308    0.0307692308   -0.0000001270   -8.0000000000   48.0000000000   -0.0625000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0433216988   -8.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.0000000000   -8.0000000000   48.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 11.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0202419114   -0.2564102564             nan   -0.7259323042   -0.6877661592    1.8976134673   -2.1140652814    1.3051143260    1.5346682809    1.1250879009   -1.1250879009    0.1281640500   -0.0616903146    0.0680202704   -0.0680202704   24.7113455085  -24.6911035970    0.0016375977   -0.0016402838    0.0404340939   -0.0405336198    0.2483753503    0.2652790545   -0.0703729768   -0.0703729768             nan   -0.0636859872   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000002798   -0.0616903146    0.0616903146   -0.0323415265    0.0323415265   -0.0000002798   -7.8000000000   45.6300000000   -0.0657462196    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0464310471   -7.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.8000000000   -7.8000000000   45.6300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 12.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0223707719   -0.2631578947             nan   -0.7909677119   -0.6118578909    1.5983890252   -2.6711536441    0.9779869378    2.1127962861    0.8006407690   -0.8006407690    0.1314060447   -0.0647668394    0.0717822007   -0.0717822007   22.3617776326  -22.3394068607    0.0019998036   -0.0020038109    0.0446744268   -0.0448087727    0.2544932993    0.2727723628   -0.0744047619   -0.0744047619             nan   -0.0669719209   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000006043   -0.0647668394    0.0647668394   -0.0340367597    0.0340367597   -0.0000006043   -7.6000000000   43.3200000000   -0.0692520776    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0497635641   -7.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.6000000000   -7.6000000000   43.3200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 13.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0247235265   -0.2702702703             nan   -0.8481000317   -0.5298361409    1.3902914153   -3.5621880494    0.7366266382    3.0210917976    0.6579516950   -0.6579516950    0.1347254968   -0.0680735194    0.0758695424   -0.0758695424   20.2360139433  -20.2112904168    0.0024420247   -0.0024480028    0.0493564713   -0.0495378193    0.2609090251    0.2807173070   -0.0788022065   -0.0788022065             nan   -0.0705159527   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000012793   -0.0680735194    0.0680735194   -0.0358680057    0.0358680057   -0.0000012793   -7.4000000000   41.0700000000   -0.0730460190    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0533352674   -7.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.4000000000   -7.4000000000   41.0700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 14.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0273237224   -0.2777777778             nan   -0.8967584163   -0.4425204433    1.2435094136   -5.1066174207    0.5502783369    4.5794021510    0.5735393347   -0.5735393347    0.1381215470   -0.0716332378    0.0803215183   -0.0803215183   18.3127790831  -18.2854553606    0.0029818891   -0.0029908074    0.0545252000   -0.0547699944    0.2676438638    0.2891574660   -0.0836120401   -0.0836120401             nan   -0.0743455177   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000026546   -0.0716332378    0.0716332378   -0.0378501136    0.0378501136   -0.0000026546   -7.2000000000   38.8800000000   -0.0771604938    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0571633243   -7.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.2000000000   -7.2000000000   38.8800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 15.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0301973834   -0.2857142857             nan   -0.9364566873   -0.3507832277    1.1403144018   -8.1268521768    0.4000031664    7.6104450676    0.5163977795   -0.5163977795    0.1415929204   -0.0754716981    0.0851835420   -0.0851835420   16.5728246711  -16.5426272876    0.0036408847   -0.0036541892    0.0602297989   -0.0605602370    0.2747211279    0.2981423970   -0.0888888889   -0.0888888889             nan   -0.0784917508   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000053994   -0.0754716981    0.0754716981   -0.0400000000    0.0400000000   -0.0000053994   -7.0000000000   36.7500000000   -0.0816326531    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0612661340   -7.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.0000000000   -7.0000000000   36.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 16.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0333732700   -0.2941176471             nan   -0.9667981926   -0.2555411020    1.0698634241  -15.3136414098    0.2733940784   14.8052008368    0.4745789979   -0.4745789979    0.1451378810   -0.0796178344    0.0905084492   -0.0905084492   14.9987366587  -14.9653633887    0.0044451932   -0.0044650412    0.0665239314   -0.0669699765    0.2821663240    0.3077287274   -0.0946969697   -0.0946969697             nan   -0.0829900953   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000107649   -0.0796178344    0.0796178344   -0.0423370025    0.0423370025   -0.0000107649   -6.8000000000   34.6800000000   -0.0865051903    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0656634165   -6.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.8000000000   -6.8000000000   34.6800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 17.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0368831674   -0.3030303030             nan   -0.9874797699   -0.1577456941    1.0255187039  -40.1869431965    0.1617711598   39.6837934210    0.4423739552   -0.4423739552    0.1487541837   -0.0841042893    0.0963580304   -0.0963580304   13.5747610440  -13.5378778766    0.0054266975   -0.0054563072    0.0734659680   -0.0740680668    0.2900073953    0.3179815004   -0.1011122346   -0.1011122346             nan   -0.0878810289   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000210372   -0.0841042893    0.0841042893   -0.0448833034    0.0448833034   -0.0000210372   -6.6000000000   32.6700000000   -0.0918273646    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0703763073   -6.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.6000000000   -6.6000000000   32.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 18.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0407622040   -0.3125000000             nan   -0.9982947758   -0.0583741434    1.0034191917 -293.4667877077    0.0585737358  292.9663610378    0.4166666667   -0.4166666667    0.1524390244   -0.0889679715    0.1028049523   -0.1028049523   12.2866462005  -12.2458839966    0.0066241978   -0.0066683704    0.0811191583   -0.0819319084    0.2982749931    0.3289758475   -0.1082251082   -0.1082251082             nan   -0.0932109354   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000402976   -0.0889679715    0.0889679715   -0.0476644423    0.0476644423   -0.0000402976   -6.4000000000   30.7200000000   -0.0976562500    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0754274586   -6.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.4000000000   -6.4000000000   30.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 19.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0450492024   -0.3225806452             nan   -0.9991351503    0.0415806624    1.0017319459 -578.3852275291   -0.0416526779  577.8850112232    0.3955938861   -0.3955938861    0.1561889887   -0.0942507069    0.1099351898   -0.1099351898   11.1215002419  -11.0764510395    0.0080848739   -0.0081507718    0.0895517095   -0.0906488109    0.3070027799    0.3407990883   -0.1161440186   -0.1161440186             nan   -0.0990331548   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000756633   -0.0942507069    0.0942507069   -0.0507099391    0.0507099391   -0.0000756633   -6.2000000000   28.8300000000   -0.1040582726    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0808411484   -6.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.2000000000   -6.2000000000   28.8300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 20.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0497870684   -0.3333333333             nan   -0.9899924966    0.1411200081    1.0203195169  -50.2137683604   -0.1439874985   49.7112539028    0.3779644730   -0.3779644730    0.1600000000   -0.1000000000    0.1178511302   -0.1178511302   10.0676619958  -10.0178749274    0.0098660372   -0.0099643458    0.0988367264   -0.1003176652    0.3162277660    0.3535533906   -0.1250000000   -0.1250000000             nan   -0.1054092553   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0001392531   -0.1000000000    0.1000000000   -0.0540540541    0.0540540541   -0.0001392531   -6.0000000000   27.0000000000   -0.1111111111    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0866433976   -6.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.0000000000   -6.0000000000   27.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 21.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0550232201   -0.3448275862             nan   -0.9709581651    0.2392493292    1.0607156182  -17.4702267720   -0.2537755001   16.9628593313    0.3629770043   -0.3629770043    0.1638672675   -0.1062699256    0.1266755790   -0.1266755790    9.1145842947   -9.0595610747    0.0120372220   -0.0121838820    0.1090519474   -0.1110510199    0.3259906833    0.3673591792   -0.1349527665   -0.1349527665             nan   -0.1124105805   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0002512109   -0.1062699256    0.1062699256   -0.0577367206    0.0577367206   -0.0002512109   -5.8000000000   25.2300000000   -0.1189060642    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0928620942   -5.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.8000000000   -5.8000000000   25.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 22.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0608100626   -0.3571428571             nan   -0.9422223407    0.3349881502    1.1264014612   -8.9113009498   -0.3773311418    8.3964268393    0.3500700210   -0.3500700210    0.1677852349   -0.1131221719    0.1365569844   -0.1365569844    8.2527284169   -8.1919183542    0.0146826651   -0.0149014582    0.1202791937   -0.1229776877    0.3363363970    0.3823595565   -0.1461988304   -0.1461988304             nan   -0.1201201418   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0004442079   -0.1131221719    0.1131221719   -0.0618046972    0.0618046972   -0.0004442079   -5.6000000000   23.5200000000   -0.1275510204    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0995271283   -5.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.6000000000   -5.6000000000   23.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 23.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0672055127   -0.3703703704             nan   -0.9040721420    0.4273798802    1.2234714113   -5.4748453241   -0.5228870652    4.9496551394    0.3388370738   -0.3388370738    0.1717475311   -0.1206272618    0.1476763376   -0.1476763376    7.4734686188   -7.4062631061    0.0179042268   -0.0182306321    0.1326034141   -0.1362460571    0.3473143558    0.3987261114   -0.1589825119   -0.1589825119             nan   -0.1286349466   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0007699248   -0.1206272618    0.1206272618   -0.0663129973    0.0663129973   -0.0007699248   -5.4000000000   21.8700000000   -0.1371742112    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1066705349   -5.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.4000000000   -5.4000000000   21.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 24.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0742735782   -0.3846153846             nan   -0.8568887534    0.5155013718    1.3619184849   -3.7630531232   -0.7020708473    3.2245178996    0.3289758475   -0.3289758475    0.1757469244   -0.1288659794    0.1602564103   -0.1602564103    6.7690058066   -6.6947322284    0.0218247977   -0.0223117471    0.1461111765   -0.1510283454    0.3589790793    0.4166666667   -0.1736111111   -0.1736111111             nan   -0.1380688767   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0013080500   -0.1288659794    0.1288659794   -0.0713266762    0.0713266762   -0.0013080500   -5.2000000000   20.2800000000   -0.1479289941    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1143266485   -5.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.2000000000   -5.2000000000   20.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 25.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0820849986   -0.4000000000             nan   -0.8011436155    0.5984721441    1.5580423126   -2.7919788114   -0.9324449234    2.2367759995    0.3202563076   -0.3202563076    0.1797752809   -0.1379310345    0.1745743122   -0.1745743122    6.1322894797   -6.0502044810    0.0265922267   -0.0273186915    0.1608884090   -0.1675261246    0.3713906764    0.4364357805   -0.1904761905   -0.1904761905             nan   -0.1485562705   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0021782842   -0.1379310345    0.1379310345   -0.0769230769    0.0769230769   -0.0021782842   -5.0000000000   18.7500000000   -0.1600000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1225322679   -5.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.0000000000   -5.0000000000   18.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 26.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0907179533   -0.4166666667             nan   -0.7373937155    0.6754631806    1.8390821789   -2.1917783802   -1.2422322978    1.6162036034    0.3125000000   -0.3125000000    0.1838235294   -0.1479289941    0.1909788535   -0.1909788535    5.5569471670   -5.4662292137    0.0323837743   -0.0334675809    0.1770171334   -0.1859775790    0.3846153846    0.4583492485   -0.2100840336   -0.2100840336             nan   -0.1602564103   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0035556487   -0.1479289941    0.1479289941   -0.0831946755    0.0831946755   -0.0035556487   -4.8000000000   17.2800000000   -0.1736111111    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1313268331   -4.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.8000000000   -4.8000000000   17.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 27.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1002588437   -0.4347826087             nan   -0.6662760213    0.7457052122    2.2526391758   -1.7983144862   -1.6798047746    1.1981738208    0.3055661657   -0.3055661657    0.1878816346   -0.1589825119    0.2099150216   -0.2099150216    5.0372206493   -4.9369618055    0.0394110540   -0.0410280112    0.1945708684   -0.2066671452    0.3987261114    0.4828045496   -0.2331002331   -0.2331002331             nan   -0.1733591789   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0056890172   -0.1589825119    0.1589825119   -0.0902527076    0.0902527076   -0.0056890172   -4.6000000000   15.8700000000   -0.1890359168    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1407526146   -4.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.6000000000   -4.6000000000   15.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 28.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1108031584   -0.4545454545             nan   -0.5885011173    0.8084964038    2.8873897913   -1.5298322607   -2.3344442627    0.9003079947    0.2993421700   -0.2993421700    0.1919385797   -0.1712328767    0.2319592559   -0.2319592559    4.5679083289   -4.4571051705    0.0479253442   -0.0503378006    0.2136082994   -0.2299384587    0.4138029443    0.5103103631   -0.2604166667   -0.2604166667             nan   -0.1880922474   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0089221551   -0.1712328767    0.1712328767   -0.0982318271    0.0982318271   -0.0089221551   -4.4000000000   14.5200000000   -0.2066115702    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1508549171   -4.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.4000000000   -4.4000000000   14.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 29.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1224564283   -0.4761904762             nan   -0.5048461046    0.8632093666    3.9235752003   -1.3420469567   -3.3868668636    0.6775271783    0.2937367477   -0.2937367477    0.1959823616   -0.1848428835    0.2578716005   -0.2578716005    4.1443131704   -4.0218567422    0.0582230387   -0.0618225345    0.2341647208   -0.2562119441    0.4299335804    0.5415303611   -0.2932551320   -0.2932551320             nan   -0.2047302764   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0137156500   -0.1848428835    0.1848428835   -0.1072961373    0.1072961373   -0.0137156500   -4.2000000000   13.2300000000   -0.2267573696    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1616822969   -4.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.2000000000   -4.2000000000   13.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 30.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1353352832   -0.5000000000             nan   -0.4161468365    0.9092974268    5.7743992040   -1.2094504371   -5.2506463377    0.5033089733    0.2886751346   -0.2886751346    0.2000000000   -0.2000000000    0.2886751346   -0.2886751346    3.7621956911   -3.6268604078    0.0706508249   -0.0760218298    0.2562406794   -0.2860090006    0.4472135955    0.5773502692   -0.3333333333   -0.3333333333             nan   -0.2236067977   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0206669854   -0.2000000000    0.2000000000   -0.1176470588    0.1176470588   -0.0206669854   -4.0000000000   12.0000000000   -0.2500000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1732867951   -4.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.0000000000   -4.0000000000   12.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 31.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1495686192   -0.5263157895             nan   -0.3232895669    0.9463000877    9.5678998604   -1.1167147161   -9.0541044769    0.3610222169    0.2840954949   -0.2840954949    0.2039775625   -0.2169197397    0.3257812950   -0.3257812950    3.4177315308   -3.2681629115    0.0856099237   -0.0936251671    0.2797871774   -0.3199856856    0.4657464328    0.6189844606   -0.3831417625   -0.3831417625             nan   -0.2451297015   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0305247404   -0.2169197397    0.2169197397   -0.1295336788    0.1295336788   -0.0305247404   -3.8000000000   10.8300000000   -0.2770083102    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1857241884   -3.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.8000000000   -3.8000000000   10.8300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 32.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1652988882   -0.5555555556             nan   -0.2272020947    0.9738476309   19.3720391434   -1.0544305394  -18.8654144251    0.2395688273    0.2799462555   -0.2799462555    0.2079002079   -0.2358490566    0.3711961693   -0.3711961693    3.1074731763   -2.9421742881    0.1035583740   -0.1155216035    0.3046867854   -0.3589802840    0.4856429312    0.6681531048   -0.4464285714   -0.4464285714             nan   -0.2698016284   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0441917233   -0.2358490566    0.2358490566   -0.1432664756    0.1432664756   -0.0441917233   -3.6000000000    9.7200000000   -0.3086419753    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1990542565   -3.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.6000000000   -3.6000000000    9.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 33.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1826835241   -0.5882352941             nan   -0.1288444943    0.9916648105   60.2376844931   -1.0168811460  -59.7355919750    0.1310195370    0.2761840883   -0.2761840883    0.2117522499   -0.2570694087    0.4278782161   -0.4278782161    2.8283154579   -2.6456319338    0.1250098706   -0.1428700353    0.3307301058   -0.4040815292    0.5070201266    0.7273929675   -0.5291005291   -0.5291005291             nan   -0.2982471333   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0627110405   -0.2570694087    0.2570694087   -0.1592356688    0.1592356688   -0.0627110405   -3.4000000000    8.6700000000   -0.3460207612    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2133410697   -3.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.4000000000   -3.4000000000    8.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 34.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2018965180   -0.6250000000             nan   -0.0291995223    0.9995736030 1172.8662974910   -1.0008533397 -1172.3661908690    0.0292244394    0.2727723628   -0.2727723628    0.2155172414   -0.2808988764    0.5004004806   -0.5004004806    2.5774644712   -2.3755679532    0.1505270758   -0.1772005576    0.3575872974   -0.4567281415    0.5299989400    0.8006407690   -0.6410256410   -0.6410256410             nan   -0.3312493375   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0872290586   -0.2808988764    0.2808988764   -0.1779359431    0.1779359431   -0.0872290586   -3.2000000000    7.6800000000   -0.3906250000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2286532970   -3.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.2000000000   -3.2000000000    7.6800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 35.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2231301601   -0.6666666667             nan    0.0707372017    0.9974949866  199.8500445265   -1.0050289151 -199.3494174878   -0.0710929331    0.2696799450   -0.2696799450    0.2191780822   -0.3076923077    0.5962847940   -0.5962847940    2.3524096152   -2.1292794551    0.1807066389   -0.2205640220    0.3847749337   -0.5188569261    0.5547001962    0.8944271910   -0.8000000000   -0.8000000000             nan   -0.3698001308   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.1189302892   -0.3076923077    0.3076923077   -0.2000000000    0.2000000000   -0.1189302892   -3.0000000000    6.7500000000   -0.4444444444    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2450645359   -3.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.0000000000   -3.0000000000    6.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 36.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2465969639   -0.7142857143             nan    0.1699671429    0.9854497300   34.6154555783   -1.0297482210  -34.1117913530   -0.1750233630    0.2668802563   -0.2668802563    0.2227171492   -0.3378378378    0.7290148044   -0.7290148044    2.1508984654   -1.9043015015    0.2161524590   -0.2757582919    0.4116194523   -0.5931280869    0.5812381937    1.0206207262   -1.0416666667   -1.0416666667             nan   -0.4151701384   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.1589417077   -0.3378378378    0.3378378378   -0.2262443439    0.2262443439   -0.1589417077   -2.8000000000    5.8800000000   -0.5102040816    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2626536662   -2.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.8000000000   -2.8000000000    5.8800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 37.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2725317930   -0.7692307692             nan    0.2674988286    0.9635581854   13.9751420457   -1.0770704472  -13.4658625105   -0.2881150830    0.2643505286   -0.2643505286    0.2261164500   -0.3717472119    0.9260450237   -0.9260450237    1.9709142303   -1.6983824373    0.2574331967   -0.3466801849    0.4372200201   -0.6832769099    0.6097107608    1.2038585309   -1.4492753623   -1.4492753623             nan   -0.4690082776   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.2082079868   -0.3717472119    0.3717472119   -0.2577319588    0.2577319588   -0.2082079868   -2.6000000000    5.0700000000   -0.5917159763    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2815052292   -2.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.6000000000   -2.6000000000    5.0700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 38.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.3011942119   -0.8333333333             nan    0.3623577545    0.9320390860    7.6159639672   -1.1511495536   -7.0983760948   -0.4171279673    0.2620712092   -0.2620712092    0.2293577982   -0.4098360656    1.2562972691   -1.2562972691    1.8106555673   -1.5094613554    0.3050199962   -0.4388903199    0.4604158969   -0.7946792012    0.6401843997    1.5075567229   -2.2727272727   -2.2727272727             nan   -0.5334869997   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.2673443470   -0.4098360656    0.4098360656   -0.2958579882    0.2958579882   -0.2673443470   -2.4000000000    4.3200000000   -0.6944444444    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.3017098342   -2.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.4000000000   -2.4000000000    4.3200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 39.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.3328710837   -0.9090909091             nan    0.4535961214    0.8912073601    4.8602805108   -1.2590485322   -4.3315177631   -0.5710995309    0.2600254837   -0.2600254837    0.2324230099   -0.4524886878    1.9837990021   -1.9837990021    1.6685185538   -1.3356474701    0.3592013162   -0.5605525186    0.4797663292   -0.9352922777    0.6726727940    2.1821789024   -4.7619047619   -4.7619047619             nan   -0.6115207218   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.3364795978   -0.4524886878    0.4524886878   -0.3424657534    0.3424657534   -0.3364795978   -2.2000000000    3.6300000000   -0.8264462810    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.3233645937   -2.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.2000000000   -2.2000000000    3.6300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
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- 47.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -0.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.7408182207   -3.3333333333             nan    0.9553364891    0.2955202067    1.0956889153  -11.4505312515   -0.3237982147  -10.9391103244    0.2507061053   -0.2507061053    0.2486016159   -0.9174311927             nan             nan    1.0453385141   -0.3045202934    0.9151369618  -10.7836931310    0.2786777762  -11.2726097544    0.9578262852             nan    1.0989010989    1.0989010989    3.4942827891   -3.1927542841   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0312609096   -0.9174311927    0.9174311927   -1.4705882353    1.4705882353   -1.0312609096   -0.6000000000    0.2700000000  -11.1111111111    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.5630104584   -0.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -0.6000000000   -0.6000000000    0.2700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
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- 49.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -0.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.9048374180  -10.0000000000             nan    0.9950041653    0.0998334166    1.0100670464 -100.3340010597   -0.1008384443  -99.8327489734    0.2500781616   -0.2500781616    0.2498438476   -0.9900990099             nan             nan    1.0050041681   -0.1001667500    0.9900662908  -99.6673322766    0.0991717227 -100.1660843570    0.9950371902             nan    1.0101010101    1.0101010101   10.0503781526   -9.9503719021   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    1.1171516068   -0.9900990099    0.9900990099   -1.9230769231    1.9230769231   -1.1171516068   -0.2000000000    0.0300000000 -100.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.6467291875   -0.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -0.2000000000   -0.2000000000    0.0300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
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- 67.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.4000000000    0.3834824944    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    5.4739473917    0.5882352941    0.3834824944   -0.1288444943   -0.9916648105   60.2376844931   -1.0168811460   59.7355919750    0.1310195370    0.2761840883   -0.2761840883    0.2117522499   -0.2570694087    0.4278782161   -0.4278782161    2.8283154579    2.6456319338    0.1250098706   -0.1428700353   -0.3307301058   -0.4040815292    0.5070201266    0.7273929675   -0.5291005291   -0.5291005291             nan   -0.2982471333    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0627110405   -0.2570694087    0.2570694087   -0.1592356688    0.1592356688   -0.0627110405    3.4000000000    8.6700000000   -0.3460207612    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.2520418337    3.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    3.4000000000    3.4000000000    8.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 68.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.6000000000    0.3726779962    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    6.0496474644    0.5555555556    0.3726779962   -0.2272020947   -0.9738476309   19.3720391434   -1.0544305394   18.8654144251    0.2395688273    0.2799462555   -0.2799462555    0.2079002079   -0.2358490566    0.3711961693   -0.3711961693    3.1074731763    2.9421742881    0.1035583740   -0.1155216035   -0.3046867854   -0.3589802840    0.4856429312    0.6681531048   -0.4464285714   -0.4464285714             nan   -0.2698016284    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0441917233   -0.2358490566    0.2358490566   -0.1432664756    0.1432664756   -0.0441917233    3.6000000000    9.7200000000   -0.3086419753    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.4136786739    3.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    3.6000000000    3.6000000000    9.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 69.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.8000000000    0.3627381251    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    6.6858944423    0.5263157895    0.3627381251   -0.3232895669   -0.9463000877    9.5678998604   -1.1167147161    9.0541044769    0.3610222169    0.2840954949   -0.2840954949    0.2039775625   -0.2169197397    0.3257812950   -0.3257812950    3.4177315308    3.2681629115    0.0856099237   -0.0936251671   -0.2797871774   -0.3199856856    0.4657464328    0.6189844606   -0.3831417625   -0.3831417625             nan   -0.2451297015    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0305247404   -0.2169197397    0.2169197397   -0.1295336788    0.1295336788   -0.0305247404    3.8000000000   10.8300000000   -0.2770083102    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.5869167498    3.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    3.8000000000    3.8000000000   10.8300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 70.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.0000000000    0.3535533906    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    7.3890560989    0.5000000000    0.3535533906   -0.4161468365   -0.9092974268    5.7743992040   -1.2094504371    5.2506463377    0.5033089733    0.2886751346   -0.2886751346    0.2000000000   -0.2000000000    0.2886751346   -0.2886751346    3.7621956911    3.6268604078    0.0706508249   -0.0760218298   -0.2562406794   -0.2860090006    0.4472135955    0.5773502692   -0.3333333333   -0.3333333333             nan   -0.2236067977    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0206669854   -0.2000000000    0.2000000000   -0.1176470588    0.1176470588   -0.0206669854    4.0000000000   12.0000000000   -0.2500000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.7725887222    4.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.0000000000    4.0000000000   12.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 71.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.2000000000    0.3450327797    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    8.1661699126    0.4761904762    0.3450327797   -0.5048461046   -0.8632093666    3.9235752003   -1.3420469567    3.3868668636    0.6775271783    0.2937367477   -0.2937367477    0.1959823616   -0.1848428835    0.2578716005   -0.2578716005    4.1443131704    4.0218567422    0.0582230387   -0.0618225345   -0.2341647208   -0.2562119441    0.4299335804    0.5415303611   -0.2932551320   -0.2932551320             nan   -0.2047302764    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0137156500   -0.1848428835    0.1848428835   -0.1072961373    0.1072961373   -0.0137156500    4.2000000000   13.2300000000   -0.2267573696    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.9715870150    4.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.2000000000    4.2000000000   13.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 72.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.4000000000    0.3370999312    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    9.0250134994    0.4545454545    0.3370999312   -0.5885011173   -0.8084964038    2.8873897913   -1.5298322607    2.3344442627    0.9003079947    0.2993421700   -0.2993421700    0.1919385797   -0.1712328767    0.2319592559   -0.2319592559    4.5679083289    4.4571051705    0.0479253442   -0.0503378006   -0.2136082994   -0.2299384587    0.4138029443    0.5103103631   -0.2604166667   -0.2604166667             nan   -0.1880922474    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0089221551   -0.1712328767    0.1712328767   -0.0982318271    0.0982318271   -0.0089221551    4.4000000000   14.5200000000   -0.2066115702    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.1848681043    4.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.4000000000    4.4000000000   14.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 73.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.6000000000    0.3296902367    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    9.9741824548    0.4347826087    0.3296902367   -0.6662760213   -0.7457052122    2.2526391758   -1.7983144862    1.6798047746    1.1981738208    0.3055661657   -0.3055661657    0.1878816346   -0.1589825119    0.2099150216   -0.2099150216    5.0372206493    4.9369618055    0.0394110540   -0.0410280112   -0.1945708684   -0.2066671452    0.3987261114    0.4828045496   -0.2331002331   -0.2331002331             nan   -0.1733591789    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0056890172   -0.1589825119    0.1589825119   -0.0902527076    0.0902527076   -0.0056890172    4.6000000000   15.8700000000   -0.1890359168    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.4134571159    4.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.6000000000    4.6000000000   15.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 74.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.8000000000    0.3227486122    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   11.0231763806    0.4166666667    0.3227486122   -0.7373937155   -0.6754631806    1.8390821789   -2.1917783802    1.2422322978    1.6162036034    0.3125000000   -0.3125000000    0.1838235294   -0.1479289941    0.1909788535   -0.1909788535    5.5569471670    5.4662292137    0.0323837743   -0.0334675809   -0.1770171334   -0.1859775790    0.3846153846    0.4583492485   -0.2100840336   -0.2100840336             nan   -0.1602564103    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0035556487   -0.1479289941    0.1479289941   -0.0831946755    0.0831946755   -0.0035556487    4.8000000000   17.2800000000   -0.1736111111    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.6584527523    4.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.8000000000    4.8000000000   17.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 75.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.0000000000    0.3162277660    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   12.1824939607    0.4000000000    0.3162277660   -0.8011436155   -0.5984721441    1.5580423126   -2.7919788114    0.9324449234    2.2367759995    0.3202563076   -0.3202563076    0.1797752809   -0.1379310345    0.1745743122   -0.1745743122    6.1322894797    6.0502044810    0.0265922267   -0.0273186915   -0.1608884090   -0.1675261246    0.3713906764    0.4364357805   -0.1904761905   -0.1904761905             nan   -0.1485562705    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0021782842   -0.1379310345    0.1379310345   -0.0769230769    0.0769230769   -0.0021782842    5.0000000000   18.7500000000   -0.1600000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.9210325739    5.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.0000000000    5.0000000000   18.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 76.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.2000000000    0.3100868365    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   13.4637380350    0.3846153846    0.3100868365   -0.8568887534   -0.5155013718    1.3619184849   -3.7630531232    0.7020708473    3.2245178996    0.3289758475   -0.3289758475    0.1757469244   -0.1288659794    0.1602564103   -0.1602564103    6.7690058066    6.6947322284    0.0218247977   -0.0223117471   -0.1461111765   -0.1510283454    0.3589790793    0.4166666667   -0.1736111111   -0.1736111111             nan   -0.1380688767    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0013080500   -0.1288659794    0.1288659794   -0.0713266762    0.0713266762   -0.0013080500    5.2000000000   20.2800000000   -0.1479289941    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    4.2024586584    5.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.2000000000    5.2000000000   20.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 77.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.4000000000    0.3042903097    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   14.8797317249    0.3703703704    0.3042903097   -0.9040721420   -0.4273798802    1.2234714113   -5.4748453241    0.5228870652    4.9496551394    0.3388370738   -0.3388370738    0.1717475311   -0.1206272618    0.1476763376   -0.1476763376    7.4734686188    7.4062631061    0.0179042268   -0.0182306321   -0.1326034141   -0.1362460571    0.3473143558    0.3987261114   -0.1589825119   -0.1589825119             nan   -0.1286349466    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0007699248   -0.1206272618    0.1206272618   -0.0663129973    0.0663129973   -0.0007699248    5.4000000000   21.8700000000   -0.1371742112    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    4.5040836675    5.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.4000000000    5.4000000000   21.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 78.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.6000000000    0.2988071523    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   16.4446467711    0.3571428571    0.2988071523   -0.9422223407   -0.3349881502    1.1264014612   -8.9113009498    0.3773311418    8.3964268393    0.3500700210   -0.3500700210    0.1677852349   -0.1131221719    0.1365569844   -0.1365569844    8.2527284169    8.1919183542    0.0146826651   -0.0149014582   -0.1202791937   -0.1229776877    0.3363363970    0.3823595565   -0.1461988304   -0.1461988304             nan   -0.1201201418    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0004442079   -0.1131221719    0.1131221719   -0.0618046972    0.0618046972   -0.0004442079    5.6000000000   23.5200000000   -0.1275510204    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    4.8273573479    5.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.6000000000    5.6000000000   23.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 79.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.8000000000    0.2936101098    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   18.1741453694    0.3448275862    0.2936101098   -0.9709581651   -0.2392493292    1.0607156182  -17.4702267720    0.2537755001   16.9628593313    0.3629770043   -0.3629770043    0.1638672675   -0.1062699256    0.1266755790   -0.1266755790    9.1145842947    9.0595610747    0.0120372220   -0.0121838820   -0.1090519474   -0.1110510199    0.3259906833    0.3673591792   -0.1349527665   -0.1349527665             nan   -0.1124105805    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0002512109   -0.1062699256    0.1062699256   -0.0577367206    0.0577367206   -0.0002512109    5.8000000000   25.2300000000   -0.1189060642    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    5.1738334996    5.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.8000000000    5.8000000000   25.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 80.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.0000000000    0.2886751346    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   20.0855369232    0.3333333333    0.2886751346   -0.9899924966   -0.1411200081    1.0203195169  -50.2137683604    0.1439874985   49.7112539028    0.3779644730   -0.3779644730    0.1600000000   -0.1000000000    0.1178511302   -0.1178511302   10.0676619958   10.0178749274    0.0098660372   -0.0099643458   -0.0988367264   -0.1003176652    0.3162277660    0.3535533906   -0.1250000000   -0.1250000000             nan   -0.1054092553    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0001392531   -0.1000000000    0.1000000000   -0.0540540541    0.0540540541   -0.0001392531    6.0000000000   27.0000000000   -0.1111111111    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    5.5451774445    6.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.0000000000    6.0000000000   27.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 81.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.2000000000    0.2839809171    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   22.1979512814    0.3225806452    0.2839809171   -0.9991351503   -0.0415806624    1.0017319459 -578.3852275291    0.0416526779  577.8850112232    0.3955938861   -0.3955938861    0.1561889887   -0.0942507069    0.1099351898   -0.1099351898   11.1215002419   11.0764510395    0.0080848739   -0.0081507718   -0.0895517095   -0.0906488109    0.3070027799    0.3407990883   -0.1161440186   -0.1161440186             nan   -0.0990331548    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000756633   -0.0942507069    0.0942507069   -0.0507099391    0.0507099391   -0.0000756633    6.2000000000   28.8300000000   -0.1040582726    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    5.9431740300    6.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.2000000000    6.2000000000   28.8300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 82.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.4000000000    0.2795084972    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   24.5325301971    0.3125000000    0.2795084972   -0.9982947758    0.0583741434    1.0034191917 -293.4667877077   -0.0585737358  292.9663610378    0.4166666667   -0.4166666667    0.1524390244   -0.0889679715    0.1028049523   -0.1028049523   12.2866462005   12.2458839966    0.0066241978   -0.0066683704   -0.0811191583   -0.0819319084    0.2982749931    0.3289758475   -0.1082251082   -0.1082251082             nan   -0.0932109354    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000402976   -0.0889679715    0.0889679715   -0.0476644423    0.0476644423   -0.0000402976    6.4000000000   30.7200000000   -0.0976562500    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    6.3697362086    6.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.4000000000    6.4000000000   30.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 83.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.6000000000    0.2752409413    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   27.1126389207    0.3030303030    0.2752409413   -0.9874797699    0.1577456941    1.0255187039  -40.1869431965   -0.1617711598   39.6837934210    0.4423739552   -0.4423739552    0.1487541837   -0.0841042893    0.0963580304   -0.0963580304   13.5747610440   13.5378778766    0.0054266975   -0.0054563072   -0.0734659680   -0.0740680668    0.2900073953    0.3179815004   -0.1011122346   -0.1011122346             nan   -0.0878810289    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000210372   -0.0841042893    0.0841042893   -0.0448833034    0.0448833034   -0.0000210372    6.6000000000   32.6700000000   -0.0918273646    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    6.8269142318    6.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.6000000000    6.6000000000   32.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 84.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.8000000000    0.2711630723    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   29.9641000474    0.2941176471    0.2711630723   -0.9667981926    0.2555411020    1.0698634241  -15.3136414098   -0.2733940784   14.8052008368    0.4745789979   -0.4745789979    0.1451378810   -0.0796178344    0.0905084492   -0.0905084492   14.9987366587   14.9653633887    0.0044451932   -0.0044650412   -0.0665239314   -0.0669699765    0.2821663240    0.3077287274   -0.0946969697   -0.0946969697             nan   -0.0829900953    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000107649   -0.0796178344    0.0796178344   -0.0423370025    0.0423370025   -0.0000107649    6.8000000000   34.6800000000   -0.0865051903    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    7.3169055046    6.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.8000000000    6.8000000000   34.6800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 85.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.0000000000    0.2672612419    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   33.1154519587    0.2857142857    0.2672612419   -0.9364566873    0.3507832277    1.1403144018   -8.1268521768   -0.4000031664    7.6104450676    0.5163977795   -0.5163977795    0.1415929204   -0.0754716981    0.0851835420   -0.0851835420   16.5728246711   16.5426272876    0.0036408847   -0.0036541892   -0.0602297989   -0.0605602370    0.2747211279    0.2981423970   -0.0888888889   -0.0888888889             nan   -0.0784917508    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000053994   -0.0754716981    0.0754716981   -0.0400000000    0.0400000000   -0.0000053994    7.0000000000   36.7500000000   -0.0816326531    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    7.8420651477    7.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.0000000000    7.0000000000   36.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 86.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.2000000000    0.2635231383    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   36.5982344437    0.2777777778    0.2635231383   -0.8967584163    0.4425204433    1.2435094136   -5.1066174207   -0.5502783369    4.5794021510    0.5735393347   -0.5735393347    0.1381215470   -0.0716332378    0.0803215183   -0.0803215183   18.3127790831   18.2854553606    0.0029818891   -0.0029908074   -0.0545252000   -0.0547699944    0.2676438638    0.2891574660   -0.0836120401   -0.0836120401             nan   -0.0743455177    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000026546   -0.0716332378    0.0716332378   -0.0378501136    0.0378501136   -0.0000026546    7.2000000000   38.8800000000   -0.0771604938    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    8.4049173168    7.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.2000000000    7.2000000000   38.8800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 87.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.4000000000    0.2599376225    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   40.4473043601    0.2702702703    0.2599376225   -0.8481000317    0.5298361409    1.3902914153   -3.5621880494   -0.7366266382    3.0210917976    0.6579516950   -0.6579516950    0.1347254968   -0.0680735194    0.0758695424   -0.0758695424   20.2360139433   20.2112904168    0.0024420247   -0.0024480028   -0.0493564713   -0.0495378193    0.2609090251    0.2807173070   -0.0788022065   -0.0788022065             nan   -0.0705159527    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000012793   -0.0680735194    0.0680735194   -0.0358680057    0.0358680057   -0.0000012793    7.4000000000   41.0700000000   -0.0730460190    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    9.0081673350    7.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.4000000000    7.4000000000   41.0700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 88.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.6000000000    0.2564945880    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   44.7011844933    0.2631578947    0.2564945880   -0.7909677119    0.6118578909    1.5983890252   -2.6711536441   -0.9779869378    2.1127962861    0.8006407690   -0.8006407690    0.1314060447   -0.0647668394    0.0717822007   -0.0717822007   22.3617776326   22.3394068607    0.0019998036   -0.0020038109   -0.0446744268   -0.0448087727    0.2544932993    0.2727723628   -0.0744047619   -0.0744047619             nan   -0.0669719209    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000006043   -0.0647668394    0.0647668394   -0.0340367597    0.0340367597   -0.0000006043    7.6000000000   43.3200000000   -0.0692520776    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    9.6547146957    7.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.6000000000    7.6000000000   43.3200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 89.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.8000000000    0.2531848418    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   49.4024491055    0.2564102564    0.2531848418   -0.7259323042    0.6877661592    1.8976134673   -2.1140652814   -1.3051143260    1.5346682809    1.1250879009   -1.1250879009    0.1281640500   -0.0616903146    0.0680202704   -0.0680202704   24.7113455085   24.6911035970    0.0016375977   -0.0016402838   -0.0404340939   -0.0405336198    0.2483753503    0.2652790545   -0.0703729768   -0.0703729768             nan   -0.0636859872    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000002798   -0.0616903146    0.0616903146   -0.0323415265    0.0323415265   -0.0000002798    7.8000000000   45.6300000000   -0.0657462196    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000   10.3476669993    7.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.8000000000    7.8000000000   45.6300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 90.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    8.0000000000    0.2500000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   54.5981500331    0.2500000000    0.2500000000   -0.6536436209    0.7568024953    2.3405501219   -1.7459624103   -1.7713341726    1.1412371917             inf            -inf    0.1250000000   -0.0588235294    0.0645497224   -0.0645497224   27.3082328360   27.2899171971    0.0013409507   -0.0013427512   -0.0365944331   -0.0366681637    0.2425356250    0.2581988897   -0.0666666667   -0.0666666667             nan   -0.0606339063    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000001270   -0.0588235294    0.0588235294   -0.0307692308    0.0307692308   -0.0000001270    8.0000000000   48.0000000000   -0.0625000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000   11.0903548890    8.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    8.0000000000    8.0000000000   48.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 91.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    8.2000000000    0.2469323992    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   60.3402875974    0.2439024390    0.2469323992   -0.5748239465    0.8182771111    3.0264276484   -1.4934792519   -2.4764564729    0.8584876377             nan             nan    0.1219140506   -0.0561482313    0.0613409091   -0.0613409091   30.1784301364   30.1618574610    0.0010980111   -0.0010992180   -0.0331180528   -0.0331726738    0.2369561802    0.2514977274   -0.0632511069   -0.0632511069             nan   -0.0577941903    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000565   -0.0561482313    0.0561482313   -0.0293083236    0.0293083236   -0.0000000565    8.2000000000   50.4300000000   -0.0594883998    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000   11.8863480601    8.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    8.2000000000    8.2000000000   50.4300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 92.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    8.4000000000    0.2439750182    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   66.6863310409    0.2380952381    0.2439750182   -0.4902608213    0.8715757724    4.1605009267   -1.3164055393   -3.6261918088    0.6453820609             nan             nan    0.1189060642   -0.0536480687    0.0583678974   -0.0583678974   33.3506633089   33.3356677321    0.0008990649   -0.0008998740   -0.0299709291   -0.0300113933    0.2316205273    0.2451451689   -0.0600961538   -0.0600961538             nan   -0.0551477446    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000246   -0.0536480687    0.0536480687   -0.0279485746    0.0279485746   -0.0000000246    8.4000000000   52.9200000000   -0.0566893424    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000   12.7394724173    8.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    8.4000000000    8.4000000000   52.9200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 93.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    8.6000000000    0.2411214111    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   73.6997936996    0.2325581395    0.2411214111   -0.4007991721    0.9161659367    6.2251005185   -1.1913838780   -5.7032250479    0.4775056719             nan             nan    0.1159756451   -0.0513083633    0.0556079186   -0.0556079186   36.8566811293   36.8431125703    0.0007361521   -0.0007366944   -0.0271221343   -0.0271521109    0.2265134947    0.2391140499   -0.0571755289   -0.0571755289             nan   -0.0526775569    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000105   -0.0513083633    0.0513083633   -0.0266808965    0.0266808965   -0.0000000105    8.6000000000   55.4700000000   -0.0540832883    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000   13.6538284636    8.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    8.6000000000    8.6000000000   55.4700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
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diff --git a/regtest/basic/rt-lepton-asmjit/plumed.dat b/regtest/basic/rt-lepton-asmjit/plumed.dat
index 3a406af4ca..259c58bc7c 100644
--- a/regtest/basic/rt-lepton-asmjit/plumed.dat
+++ b/regtest/basic/rt-lepton-asmjit/plumed.dat
@@ -115,7 +115,7 @@ f78: MATHEVAL ARG=a FUNC=0^x PERIODIC=NO
 f79: MATHEVAL ARG=a FUNC=1^x PERIODIC=NO
 f80: MATHEVAL ARG=a FUNC=sqrt(x^2) PERIODIC=NO
 
-DUMPDERIVATIVES ARG=(f.*) FILE=der
+DUMPDERIVATIVES ARG=(f.*) FILE=der FMT=%.6f
 
 PRINT ARG=(f.*) FILE=colvar
 PRINT ARG=(c.*) FILE=colvarc
diff --git a/regtest/basic/rt-lepton/der.reference b/regtest/basic/rt-lepton/der.reference
index 941e5da42e..19328ce210 100644
--- a/regtest/basic/rt-lepton/der.reference
+++ b/regtest/basic/rt-lepton/der.reference
@@ -1,102 +1,102 @@
 #! FIELDS time parameter f0 f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f27 f28 f29 f30 f31 f32 f33 f34 f35 f36 f37 f38 f39 f40 f41 f42 f43 f44 f45 f46 f47 f48 f49 f50 f51 f52 f53 f54 f55 f56 f57 f58 f59 f60 f61 f62 f63 f64 f65 f66 f67 f68 f69 f70 f71 f72 f73 f74 f75 f76 f77 f78 f79 f80
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- 3.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0090952771   -0.2127659574             nan   -0.0123886635   -0.9999232576 6515.5501058438   -1.0001535025 6515.0500866574    0.0123905652             nan             nan    0.1050144395   -0.0433087917    0.0463301656   -0.0463301656   54.9781338646  -54.9690385875    0.0003308415   -0.0003309510    0.0181860404   -0.0181950692    0.2081076445    0.2177517782   -0.0474158369   -0.0474158369             nan   -0.0442782222   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000003   -0.0433087917    0.0433087917   -0.0223813787    0.0223813787   -0.0000000003   -9.4000000000   66.2700000000   -0.0452693526    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0266676337   -9.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.4000000000   -9.4000000000   66.2700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 4.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0100518357   -0.2173913043             nan   -0.1121525269   -0.9936910036   79.5026991815   -1.0127384155   79.0011169412    0.1135811724             nan             nan    0.1076426265   -0.0451263538    0.0484168917   -0.0484168917   49.7471837388  -49.7371319031    0.0004040759   -0.0004042393    0.0200975787   -0.0201097663    0.2124296443    0.2227177016   -0.0496031746   -0.0496031746             nan   -0.0461803575   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000007   -0.0451263538    0.0451263538   -0.0233535731    0.0233535731   -0.0000000007   -9.2000000000   63.4800000000   -0.0472589792    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0285816621   -9.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.2000000000   -9.2000000000   63.4800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 5.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -9.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0111089965   -0.2222222222             nan   -0.2107957994   -0.9775301177   22.5048485842   -1.0465011412   21.9991672845    0.2205980447             nan             nan    0.1103448276   -0.0470588235    0.0506491451   -0.0506491451   45.0141201485  -45.0030111520    0.0004935174   -0.0004937611    0.0222097690   -0.0222262205    0.2169304578    0.2279211529   -0.0519480519   -0.0519480519             nan   -0.0482067684   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000018   -0.0470588235    0.0470588235   -0.0243902439    0.0243902439   -0.0000000018   -9.0000000000   60.7500000000   -0.0493827160    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0306330670   -9.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -9.0000000000   -9.0000000000   60.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 6.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0122773399   -0.2272727273             nan   -0.3073328700   -0.9516020739   10.5872209546   -1.1043055130   10.0748214171    0.3393893826             nan             nan    0.1131221719   -0.0491159136    0.0530409123   -0.0530409123   40.7315730024  -40.7192956625    0.0006027506   -0.0006031141    0.0245435790   -0.0245657862    0.2216211036    0.2333800140   -0.0544662309   -0.0544662309             nan   -0.0503684326   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000044   -0.0491159136    0.0491159136   -0.0254971953    0.0254971953   -0.0000000044   -8.8000000000   58.0800000000   -0.0516528926    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0328317083   -8.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.8000000000   -8.8000000000   58.0800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 7.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0135685590   -0.2325581395             nan   -0.4007991721   -0.9161659367    6.2251005185   -1.1913838780    5.7032250479    0.4775056719             nan             nan    0.1159756451   -0.0513083633    0.0556079186   -0.0556079186   36.8566811293  -36.8431125703    0.0007361521   -0.0007366944    0.0271221343   -0.0271521109    0.2265134947    0.2391140499   -0.0571755289   -0.0571755289             nan   -0.0526775569   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000105   -0.0513083633    0.0513083633   -0.0266808965    0.0266808965   -0.0000000105   -8.6000000000   55.4700000000   -0.0540832883    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0351881537   -8.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.6000000000   -8.6000000000   55.4700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 8.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0149955768   -0.2380952381             nan   -0.4902608213   -0.8715757724    4.1605009267   -1.3164055393    3.6261918088    0.6453820609             nan             nan    0.1189060642   -0.0536480687    0.0583678974   -0.0583678974   33.3506633089  -33.3356677321    0.0008990649   -0.0008998740    0.0299709291   -0.0300113933    0.2316205273    0.2451451689   -0.0600961538   -0.0600961538             nan   -0.0551477446   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000246   -0.0536480687    0.0536480687   -0.0279485746    0.0279485746   -0.0000000246   -8.4000000000   52.9200000000   -0.0566893424    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0377137293   -8.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.4000000000   -8.4000000000   52.9200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 9.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0165726754   -0.2439024390             nan   -0.5748239465   -0.8182771111    3.0264276484   -1.4934792519    2.4764564729    0.8584876377             nan             nan    0.1219140506   -0.0561482313    0.0613409091   -0.0613409091   30.1784301364  -30.1618574610    0.0010980111   -0.0010992180    0.0331180528   -0.0331726738    0.2369561802    0.2514977274   -0.0632511069   -0.0632511069             nan   -0.0577941903   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000565   -0.0561482313    0.0561482313   -0.0293083236    0.0293083236   -0.0000000565   -8.2000000000   50.4300000000   -0.0594883998    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0404205742   -8.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.2000000000   -8.2000000000   50.4300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 10.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -8.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0183156389   -0.2500000000             nan   -0.6536436209   -0.7568024953    2.3405501219   -1.7459624103    1.7713341726    1.1412371917             inf            -inf    0.1250000000   -0.0588235294    0.0645497224   -0.0645497224   27.3082328360  -27.2899171971    0.0013409507   -0.0013427512    0.0365944331   -0.0366681637    0.2425356250    0.2581988897   -0.0666666667   -0.0666666667             nan   -0.0606339063   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000001270   -0.0588235294    0.0588235294   -0.0307692308    0.0307692308   -0.0000001270   -8.0000000000   48.0000000000   -0.0625000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0433216988   -8.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -8.0000000000   -8.0000000000   48.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 11.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0202419114   -0.2564102564             nan   -0.7259323042   -0.6877661592    1.8976134673   -2.1140652814    1.3051143260    1.5346682809    1.1250879009   -1.1250879009    0.1281640500   -0.0616903146    0.0680202704   -0.0680202704   24.7113455085  -24.6911035970    0.0016375977   -0.0016402838    0.0404340939   -0.0405336198    0.2483753503    0.2652790545   -0.0703729768   -0.0703729768             nan   -0.0636859872   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000002798   -0.0616903146    0.0616903146   -0.0323415265    0.0323415265   -0.0000002798   -7.8000000000   45.6300000000   -0.0657462196    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0464310471   -7.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.8000000000   -7.8000000000   45.6300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 12.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0223707719   -0.2631578947             nan   -0.7909677119   -0.6118578909    1.5983890252   -2.6711536441    0.9779869378    2.1127962861    0.8006407690   -0.8006407690    0.1314060447   -0.0647668394    0.0717822007   -0.0717822007   22.3617776326  -22.3394068607    0.0019998036   -0.0020038109    0.0446744268   -0.0448087727    0.2544932993    0.2727723628   -0.0744047619   -0.0744047619             nan   -0.0669719209   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000006043   -0.0647668394    0.0647668394   -0.0340367597    0.0340367597   -0.0000006043   -7.6000000000   43.3200000000   -0.0692520776    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0497635641   -7.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.6000000000   -7.6000000000   43.3200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 13.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0247235265   -0.2702702703             nan   -0.8481000317   -0.5298361409    1.3902914153   -3.5621880494    0.7366266382    3.0210917976    0.6579516950   -0.6579516950    0.1347254968   -0.0680735194    0.0758695424   -0.0758695424   20.2360139433  -20.2112904168    0.0024420247   -0.0024480028    0.0493564713   -0.0495378193    0.2609090251    0.2807173070   -0.0788022065   -0.0788022065             nan   -0.0705159527   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000012793   -0.0680735194    0.0680735194   -0.0358680057    0.0358680057   -0.0000012793   -7.4000000000   41.0700000000   -0.0730460190    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0533352674   -7.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.4000000000   -7.4000000000   41.0700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 14.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0273237224   -0.2777777778             nan   -0.8967584163   -0.4425204433    1.2435094136   -5.1066174207    0.5502783369    4.5794021510    0.5735393347   -0.5735393347    0.1381215470   -0.0716332378    0.0803215183   -0.0803215183   18.3127790831  -18.2854553606    0.0029818891   -0.0029908074    0.0545252000   -0.0547699944    0.2676438638    0.2891574660   -0.0836120401   -0.0836120401             nan   -0.0743455177   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000026546   -0.0716332378    0.0716332378   -0.0378501136    0.0378501136   -0.0000026546   -7.2000000000   38.8800000000   -0.0771604938    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0571633243   -7.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.2000000000   -7.2000000000   38.8800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 15.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -7.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0301973834   -0.2857142857             nan   -0.9364566873   -0.3507832277    1.1403144018   -8.1268521768    0.4000031664    7.6104450676    0.5163977795   -0.5163977795    0.1415929204   -0.0754716981    0.0851835420   -0.0851835420   16.5728246711  -16.5426272876    0.0036408847   -0.0036541892    0.0602297989   -0.0605602370    0.2747211279    0.2981423970   -0.0888888889   -0.0888888889             nan   -0.0784917508   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000053994   -0.0754716981    0.0754716981   -0.0400000000    0.0400000000   -0.0000053994   -7.0000000000   36.7500000000   -0.0816326531    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0612661340   -7.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -7.0000000000   -7.0000000000   36.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 16.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0333732700   -0.2941176471             nan   -0.9667981926   -0.2555411020    1.0698634241  -15.3136414098    0.2733940784   14.8052008368    0.4745789979   -0.4745789979    0.1451378810   -0.0796178344    0.0905084492   -0.0905084492   14.9987366587  -14.9653633887    0.0044451932   -0.0044650412    0.0665239314   -0.0669699765    0.2821663240    0.3077287274   -0.0946969697   -0.0946969697             nan   -0.0829900953   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000107649   -0.0796178344    0.0796178344   -0.0423370025    0.0423370025   -0.0000107649   -6.8000000000   34.6800000000   -0.0865051903    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0656634165   -6.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.8000000000   -6.8000000000   34.6800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 17.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0368831674   -0.3030303030             nan   -0.9874797699   -0.1577456941    1.0255187039  -40.1869431965    0.1617711598   39.6837934210    0.4423739552   -0.4423739552    0.1487541837   -0.0841042893    0.0963580304   -0.0963580304   13.5747610440  -13.5378778766    0.0054266975   -0.0054563072    0.0734659680   -0.0740680668    0.2900073953    0.3179815004   -0.1011122346   -0.1011122346             nan   -0.0878810289   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000210372   -0.0841042893    0.0841042893   -0.0448833034    0.0448833034   -0.0000210372   -6.6000000000   32.6700000000   -0.0918273646    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0703763073   -6.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.6000000000   -6.6000000000   32.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 18.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0407622040   -0.3125000000             nan   -0.9982947758   -0.0583741434    1.0034191917 -293.4667877077    0.0585737358  292.9663610378    0.4166666667   -0.4166666667    0.1524390244   -0.0889679715    0.1028049523   -0.1028049523   12.2866462005  -12.2458839966    0.0066241978   -0.0066683704    0.0811191583   -0.0819319084    0.2982749931    0.3289758475   -0.1082251082   -0.1082251082             nan   -0.0932109354   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000402976   -0.0889679715    0.0889679715   -0.0476644423    0.0476644423   -0.0000402976   -6.4000000000   30.7200000000   -0.0976562500    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0754274586   -6.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.4000000000   -6.4000000000   30.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 19.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0450492024   -0.3225806452             nan   -0.9991351503    0.0415806624    1.0017319459 -578.3852275291   -0.0416526779  577.8850112232    0.3955938861   -0.3955938861    0.1561889887   -0.0942507069    0.1099351898   -0.1099351898   11.1215002419  -11.0764510395    0.0080848739   -0.0081507718    0.0895517095   -0.0906488109    0.3070027799    0.3407990883   -0.1161440186   -0.1161440186             nan   -0.0990331548   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000756633   -0.0942507069    0.0942507069   -0.0507099391    0.0507099391   -0.0000756633   -6.2000000000   28.8300000000   -0.1040582726    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0808411484   -6.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.2000000000   -6.2000000000   28.8300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 20.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -6.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0497870684   -0.3333333333             nan   -0.9899924966    0.1411200081    1.0203195169  -50.2137683604   -0.1439874985   49.7112539028    0.3779644730   -0.3779644730    0.1600000000   -0.1000000000    0.1178511302   -0.1178511302   10.0676619958  -10.0178749274    0.0098660372   -0.0099643458    0.0988367264   -0.1003176652    0.3162277660    0.3535533906   -0.1250000000   -0.1250000000             nan   -0.1054092553   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0001392531   -0.1000000000    0.1000000000   -0.0540540541    0.0540540541   -0.0001392531   -6.0000000000   27.0000000000   -0.1111111111    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0866433976   -6.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -6.0000000000   -6.0000000000   27.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 21.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0550232201   -0.3448275862             nan   -0.9709581651    0.2392493292    1.0607156182  -17.4702267720   -0.2537755001   16.9628593313    0.3629770043   -0.3629770043    0.1638672675   -0.1062699256    0.1266755790   -0.1266755790    9.1145842947   -9.0595610747    0.0120372220   -0.0121838820    0.1090519474   -0.1110510199    0.3259906833    0.3673591792   -0.1349527665   -0.1349527665             nan   -0.1124105805   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0002512109   -0.1062699256    0.1062699256   -0.0577367206    0.0577367206   -0.0002512109   -5.8000000000   25.2300000000   -0.1189060642    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0928620942   -5.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.8000000000   -5.8000000000   25.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 22.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0608100626   -0.3571428571             nan   -0.9422223407    0.3349881502    1.1264014612   -8.9113009498   -0.3773311418    8.3964268393    0.3500700210   -0.3500700210    0.1677852349   -0.1131221719    0.1365569844   -0.1365569844    8.2527284169   -8.1919183542    0.0146826651   -0.0149014582    0.1202791937   -0.1229776877    0.3363363970    0.3823595565   -0.1461988304   -0.1461988304             nan   -0.1201201418   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0004442079   -0.1131221719    0.1131221719   -0.0618046972    0.0618046972   -0.0004442079   -5.6000000000   23.5200000000   -0.1275510204    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0995271283   -5.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.6000000000   -5.6000000000   23.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 23.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0672055127   -0.3703703704             nan   -0.9040721420    0.4273798802    1.2234714113   -5.4748453241   -0.5228870652    4.9496551394    0.3388370738   -0.3388370738    0.1717475311   -0.1206272618    0.1476763376   -0.1476763376    7.4734686188   -7.4062631061    0.0179042268   -0.0182306321    0.1326034141   -0.1362460571    0.3473143558    0.3987261114   -0.1589825119   -0.1589825119             nan   -0.1286349466   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0007699248   -0.1206272618    0.1206272618   -0.0663129973    0.0663129973   -0.0007699248   -5.4000000000   21.8700000000   -0.1371742112    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1066705349   -5.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.4000000000   -5.4000000000   21.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 24.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0742735782   -0.3846153846             nan   -0.8568887534    0.5155013718    1.3619184849   -3.7630531232   -0.7020708473    3.2245178996    0.3289758475   -0.3289758475    0.1757469244   -0.1288659794    0.1602564103   -0.1602564103    6.7690058066   -6.6947322284    0.0218247977   -0.0223117471    0.1461111765   -0.1510283454    0.3589790793    0.4166666667   -0.1736111111   -0.1736111111             nan   -0.1380688767   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0013080500   -0.1288659794    0.1288659794   -0.0713266762    0.0713266762   -0.0013080500   -5.2000000000   20.2800000000   -0.1479289941    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1143266485   -5.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.2000000000   -5.2000000000   20.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 25.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -5.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0820849986   -0.4000000000             nan   -0.8011436155    0.5984721441    1.5580423126   -2.7919788114   -0.9324449234    2.2367759995    0.3202563076   -0.3202563076    0.1797752809   -0.1379310345    0.1745743122   -0.1745743122    6.1322894797   -6.0502044810    0.0265922267   -0.0273186915    0.1608884090   -0.1675261246    0.3713906764    0.4364357805   -0.1904761905   -0.1904761905             nan   -0.1485562705   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0021782842   -0.1379310345    0.1379310345   -0.0769230769    0.0769230769   -0.0021782842   -5.0000000000   18.7500000000   -0.1600000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1225322679   -5.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -5.0000000000   -5.0000000000   18.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 26.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.0907179533   -0.4166666667             nan   -0.7373937155    0.6754631806    1.8390821789   -2.1917783802   -1.2422322978    1.6162036034    0.3125000000   -0.3125000000    0.1838235294   -0.1479289941    0.1909788535   -0.1909788535    5.5569471670   -5.4662292137    0.0323837743   -0.0334675809    0.1770171334   -0.1859775790    0.3846153846    0.4583492485   -0.2100840336   -0.2100840336             nan   -0.1602564103   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0035556487   -0.1479289941    0.1479289941   -0.0831946755    0.0831946755   -0.0035556487   -4.8000000000   17.2800000000   -0.1736111111    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1313268331   -4.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.8000000000   -4.8000000000   17.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 27.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1002588437   -0.4347826087             nan   -0.6662760213    0.7457052122    2.2526391758   -1.7983144862   -1.6798047746    1.1981738208    0.3055661657   -0.3055661657    0.1878816346   -0.1589825119    0.2099150216   -0.2099150216    5.0372206493   -4.9369618055    0.0394110540   -0.0410280112    0.1945708684   -0.2066671452    0.3987261114    0.4828045496   -0.2331002331   -0.2331002331             nan   -0.1733591789   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0056890172   -0.1589825119    0.1589825119   -0.0902527076    0.0902527076   -0.0056890172   -4.6000000000   15.8700000000   -0.1890359168    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1407526146   -4.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.6000000000   -4.6000000000   15.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 28.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1108031584   -0.4545454545             nan   -0.5885011173    0.8084964038    2.8873897913   -1.5298322607   -2.3344442627    0.9003079947    0.2993421700   -0.2993421700    0.1919385797   -0.1712328767    0.2319592559   -0.2319592559    4.5679083289   -4.4571051705    0.0479253442   -0.0503378006    0.2136082994   -0.2299384587    0.4138029443    0.5103103631   -0.2604166667   -0.2604166667             nan   -0.1880922474   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0089221551   -0.1712328767    0.1712328767   -0.0982318271    0.0982318271   -0.0089221551   -4.4000000000   14.5200000000   -0.2066115702    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1508549171   -4.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.4000000000   -4.4000000000   14.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 29.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1224564283   -0.4761904762             nan   -0.5048461046    0.8632093666    3.9235752003   -1.3420469567   -3.3868668636    0.6775271783    0.2937367477   -0.2937367477    0.1959823616   -0.1848428835    0.2578716005   -0.2578716005    4.1443131704   -4.0218567422    0.0582230387   -0.0618225345    0.2341647208   -0.2562119441    0.4299335804    0.5415303611   -0.2932551320   -0.2932551320             nan   -0.2047302764   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0137156500   -0.1848428835    0.1848428835   -0.1072961373    0.1072961373   -0.0137156500   -4.2000000000   13.2300000000   -0.2267573696    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1616822969   -4.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.2000000000   -4.2000000000   13.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 30.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -4.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1353352832   -0.5000000000             nan   -0.4161468365    0.9092974268    5.7743992040   -1.2094504371   -5.2506463377    0.5033089733    0.2886751346   -0.2886751346    0.2000000000   -0.2000000000    0.2886751346   -0.2886751346    3.7621956911   -3.6268604078    0.0706508249   -0.0760218298    0.2562406794   -0.2860090006    0.4472135955    0.5773502692   -0.3333333333   -0.3333333333             nan   -0.2236067977   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0206669854   -0.2000000000    0.2000000000   -0.1176470588    0.1176470588   -0.0206669854   -4.0000000000   12.0000000000   -0.2500000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1732867951   -4.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -4.0000000000   -4.0000000000   12.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 31.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1495686192   -0.5263157895             nan   -0.3232895669    0.9463000877    9.5678998604   -1.1167147161   -9.0541044769    0.3610222169    0.2840954949   -0.2840954949    0.2039775625   -0.2169197397    0.3257812950   -0.3257812950    3.4177315308   -3.2681629115    0.0856099237   -0.0936251671    0.2797871774   -0.3199856856    0.4657464328    0.6189844606   -0.3831417625   -0.3831417625             nan   -0.2451297015   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0305247404   -0.2169197397    0.2169197397   -0.1295336788    0.1295336788   -0.0305247404   -3.8000000000   10.8300000000   -0.2770083102    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1857241884   -3.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.8000000000   -3.8000000000   10.8300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 32.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1652988882   -0.5555555556             nan   -0.2272020947    0.9738476309   19.3720391434   -1.0544305394  -18.8654144251    0.2395688273    0.2799462555   -0.2799462555    0.2079002079   -0.2358490566    0.3711961693   -0.3711961693    3.1074731763   -2.9421742881    0.1035583740   -0.1155216035    0.3046867854   -0.3589802840    0.4856429312    0.6681531048   -0.4464285714   -0.4464285714             nan   -0.2698016284   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0441917233   -0.2358490566    0.2358490566   -0.1432664756    0.1432664756   -0.0441917233   -3.6000000000    9.7200000000   -0.3086419753    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.1990542565   -3.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.6000000000   -3.6000000000    9.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 33.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.1826835241   -0.5882352941             nan   -0.1288444943    0.9916648105   60.2376844931   -1.0168811460  -59.7355919750    0.1310195370    0.2761840883   -0.2761840883    0.2117522499   -0.2570694087    0.4278782161   -0.4278782161    2.8283154579   -2.6456319338    0.1250098706   -0.1428700353    0.3307301058   -0.4040815292    0.5070201266    0.7273929675   -0.5291005291   -0.5291005291             nan   -0.2982471333   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0627110405   -0.2570694087    0.2570694087   -0.1592356688    0.1592356688   -0.0627110405   -3.4000000000    8.6700000000   -0.3460207612    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2133410697   -3.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.4000000000   -3.4000000000    8.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 34.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2018965180   -0.6250000000             nan   -0.0291995223    0.9995736030 1172.8662974910   -1.0008533397 -1172.3661908690    0.0292244394    0.2727723628   -0.2727723628    0.2155172414   -0.2808988764    0.5004004806   -0.5004004806    2.5774644712   -2.3755679532    0.1505270758   -0.1772005576    0.3575872974   -0.4567281415    0.5299989400    0.8006407690   -0.6410256410   -0.6410256410             nan   -0.3312493375   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0872290586   -0.2808988764    0.2808988764   -0.1779359431    0.1779359431   -0.0872290586   -3.2000000000    7.6800000000   -0.3906250000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2286532970   -3.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.2000000000   -3.2000000000    7.6800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 35.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -3.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2231301601   -0.6666666667             nan    0.0707372017    0.9974949866  199.8500445265   -1.0050289151 -199.3494174878   -0.0710929331    0.2696799450   -0.2696799450    0.2191780822   -0.3076923077    0.5962847940   -0.5962847940    2.3524096152   -2.1292794551    0.1807066389   -0.2205640220    0.3847749337   -0.5188569261    0.5547001962    0.8944271910   -0.8000000000   -0.8000000000             nan   -0.3698001308   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.1189302892   -0.3076923077    0.3076923077   -0.2000000000    0.2000000000   -0.1189302892   -3.0000000000    6.7500000000   -0.4444444444    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2450645359   -3.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -3.0000000000   -3.0000000000    6.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 36.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2465969639   -0.7142857143             nan    0.1699671429    0.9854497300   34.6154555783   -1.0297482210  -34.1117913530   -0.1750233630    0.2668802563   -0.2668802563    0.2227171492   -0.3378378378    0.7290148044   -0.7290148044    2.1508984654   -1.9043015015    0.2161524590   -0.2757582919    0.4116194523   -0.5931280869    0.5812381937    1.0206207262   -1.0416666667   -1.0416666667             nan   -0.4151701384   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.1589417077   -0.3378378378    0.3378378378   -0.2262443439    0.2262443439   -0.1589417077   -2.8000000000    5.8800000000   -0.5102040816    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2626536662   -2.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.8000000000   -2.8000000000    5.8800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 37.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.2725317930   -0.7692307692             nan    0.2674988286    0.9635581854   13.9751420457   -1.0770704472  -13.4658625105   -0.2881150830    0.2643505286   -0.2643505286    0.2261164500   -0.3717472119    0.9260450237   -0.9260450237    1.9709142303   -1.6983824373    0.2574331967   -0.3466801849    0.4372200201   -0.6832769099    0.6097107608    1.2038585309   -1.4492753623   -1.4492753623             nan   -0.4690082776   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.2082079868   -0.3717472119    0.3717472119   -0.2577319588    0.2577319588   -0.2082079868   -2.6000000000    5.0700000000   -0.5917159763    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.2815052292   -2.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.6000000000   -2.6000000000    5.0700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 38.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.3011942119   -0.8333333333             nan    0.3623577545    0.9320390860    7.6159639672   -1.1511495536   -7.0983760948   -0.4171279673    0.2620712092   -0.2620712092    0.2293577982   -0.4098360656    1.2562972691   -1.2562972691    1.8106555673   -1.5094613554    0.3050199962   -0.4388903199    0.4604158969   -0.7946792012    0.6401843997    1.5075567229   -2.2727272727   -2.2727272727             nan   -0.5334869997   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.2673443470   -0.4098360656    0.4098360656   -0.2958579882    0.2958579882   -0.2673443470   -2.4000000000    4.3200000000   -0.6944444444    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.3017098342   -2.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.4000000000   -2.4000000000    4.3200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 39.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.2000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.3328710837   -0.9090909091             nan    0.4535961214    0.8912073601    4.8602805108   -1.2590485322   -4.3315177631   -0.5710995309    0.2600254837   -0.2600254837    0.2324230099   -0.4524886878    1.9837990021   -1.9837990021    1.6685185538   -1.3356474701    0.3592013162   -0.5605525186    0.4797663292   -0.9352922777    0.6726727940    2.1821789024   -4.7619047619   -4.7619047619             nan   -0.6115207218   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.3364795978   -0.4524886878    0.4524886878   -0.3424657534    0.3424657534   -0.3364795978   -2.2000000000    3.6300000000   -0.8264462810    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.3233645937   -2.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.2000000000   -2.2000000000    3.6300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 40.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -2.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.3678794412   -1.0000000000             nan    0.5403023059    0.8414709848    3.4255188208   -1.4122829274   -2.8824746956   -0.7630597222    0.2581988897   -0.2581988897    0.2352941176   -0.5000000000             inf            -inf    1.5430806348   -1.1752011936    0.4199743416   -0.7240616610    0.4935543476   -1.1172855274    0.7071067812             inf             inf             inf             nan   -0.7071067812   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.4151074974   -0.5000000000    0.5000000000   -0.4000000000    0.4000000000   -0.4151074974   -2.0000000000    3.0000000000   -1.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.3465735903   -2.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -2.0000000000   -2.0000000000    3.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 41.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -1.8000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.4065696597   -1.1111111111             nan    0.6216099683    0.7833269096    2.5879987333   -1.6297234242   -2.0272490498   -1.0130523260    0.2565790029   -0.2565790029    0.2379535990   -0.5524861878             nan             nan    1.4330863854   -1.0265167257    0.4869173611   -0.9490037750    0.4998288153   -1.3600043897    0.7432941462             nan    5.2631578947    5.2631578947    2.5490637097   -0.8258823847   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.5019685742   -0.5524861878    0.5524861878   -0.4716981132    0.4716981132   -0.5019685742   -1.8000000000    2.4300000000   -1.2345679012    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.3714483769   -1.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -1.8000000000   -1.8000000000    2.4300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 42.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -1.6000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.4493289641   -1.2500000000             nan    0.6967067093    0.7173560909    2.0601555582   -1.9432578005   -1.4778651378   -1.3538807476    0.2551551815   -0.2551551815    0.2403846154   -0.6097560976             nan             nan    1.3374349463   -0.8881059822    0.5590551677   -1.2678573981    0.4965002388   -1.6956767911    0.7808688094             nan    2.7777777778    2.7777777778    2.0833333333   -0.9760860118   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.5949857863   -0.6097560976    0.6097560976   -0.5617977528    0.5617977528   -0.5949857863   -1.6000000000    1.9200000000   -1.5625000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.3981085130   -1.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -1.6000000000   -1.6000000000    1.9200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
- 43.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -1.4000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.4965853038   -1.4285714286             nan    0.7648421873    0.6442176872    1.7094497159   -2.4095431680   -1.1012577424   -1.8429202669    0.2539183581   -0.2539183581    0.2425712553   -0.6711409396             nan             nan    1.2551690056   -0.7585837018    0.6347395900   -1.7377727577    0.4815031079   -2.1811985043    0.8192319205             nan    1.9607843137    1.9607843137    2.0004001200   -1.1703313150   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.6912748604   -0.6711409396    0.6711409396   -0.6756756757    0.6756756757   -0.6912748604   -1.4000000000    1.4700000000   -2.0408163265    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.4266821395   -1.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -1.4000000000   -1.4000000000    1.4700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
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- 45.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000   -1.0000000000             nan    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    0.6065306597   -2.0000000000             nan    0.8775825619    0.4794255386    1.2984464104   -4.3506852993   -0.6225083697   -3.8180855510    0.2519763153   -0.2519763153    0.2461538462   -0.8000000000             nan             nan    1.1276259652   -0.5210953055    0.7864477330   -3.6826943768    0.4098142217   -4.1527018012    0.8944271910             nan    1.3333333333    1.3333333333    2.3094010768   -1.7888543820   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.8787825789   -0.8000000000    0.8000000000   -1.0000000000    1.0000000000   -0.8787825789   -1.0000000000    0.7500000000   -4.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.4901290717   -1.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000   -1.0000000000   -1.0000000000    0.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000   -1.0000000000
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- 62.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    2.4000000000    0.4564354646    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    3.3201169227    0.8333333333    0.4564354646    0.3623577545   -0.9320390860    7.6159639672   -1.1511495536    7.0983760948   -0.4171279673    0.2620712092   -0.2620712092    0.2293577982   -0.4098360656    1.2562972691   -1.2562972691    1.8106555673    1.5094613554    0.3050199962   -0.4388903199   -0.4604158969   -0.7946792012    0.6401843997    1.5075567229   -2.2727272727   -2.2727272727             nan   -0.5334869997   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.2673443470   -0.4098360656    0.4098360656   -0.2958579882    0.2958579882   -0.2673443470    2.4000000000    4.3200000000   -0.6944444444    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    1.5924340522    2.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    2.4000000000    2.4000000000    4.3200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 63.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    2.6000000000    0.4385290097    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    3.6692966676    0.7692307692    0.4385290097    0.2674988286   -0.9635581854   13.9751420457   -1.0770704472   13.4658625105   -0.2881150830    0.2643505286   -0.2643505286    0.2261164500   -0.3717472119    0.9260450237   -0.9260450237    1.9709142303    1.6983824373    0.2574331967   -0.3466801849   -0.4372200201   -0.6832769099    0.6097107608    1.2038585309   -1.4492753623   -1.4492753623             nan   -0.4690082776   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.2082079868   -0.3717472119    0.3717472119   -0.2577319588    0.2577319588   -0.2082079868    2.6000000000    5.0700000000   -0.5917159763    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    1.7067285579    2.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    2.6000000000    2.6000000000    5.0700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 64.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    2.8000000000    0.4225771274    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    4.0551999668    0.7142857143    0.4225771274    0.1699671429   -0.9854497300   34.6154555783   -1.0297482210   34.1117913530   -0.1750233630    0.2668802563   -0.2668802563    0.2227171492   -0.3378378378    0.7290148044   -0.7290148044    2.1508984654    1.9043015015    0.2161524590   -0.2757582919   -0.4116194523   -0.5931280869    0.5812381937    1.0206207262   -1.0416666667   -1.0416666667             nan   -0.4151701384   -1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.1589417077   -0.3378378378    0.3378378378   -0.2262443439    0.2262443439   -0.1589417077    2.8000000000    5.8800000000   -0.5102040816    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    1.8292263762    2.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    2.8000000000    2.8000000000    5.8800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 65.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.0000000000    0.4082482905    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    4.4816890703    0.6666666667    0.4082482905    0.0707372017   -0.9974949866  199.8500445265   -1.0050289151  199.3494174878   -0.0710929331    0.2696799450   -0.2696799450    0.2191780822   -0.3076923077    0.5962847940   -0.5962847940    2.3524096152    2.1292794551    0.1807066389   -0.2205640220   -0.3847749337   -0.5188569261    0.5547001962    0.8944271910   -0.8000000000   -0.8000000000             nan   -0.3698001308    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.1189302892   -0.3076923077    0.3076923077   -0.2000000000    0.2000000000   -0.1189302892    3.0000000000    6.7500000000   -0.4444444444    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    1.9605162869    3.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    3.0000000000    3.0000000000    6.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 66.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.2000000000    0.3952847075    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    4.9530324244    0.6250000000    0.3952847075   -0.0291995223   -0.9995736030 1172.8662974910   -1.0008533397 1172.3661908690    0.0292244394    0.2727723628   -0.2727723628    0.2155172414   -0.2808988764    0.5004004806   -0.5004004806    2.5774644712    2.3755679532    0.1505270758   -0.1772005576   -0.3575872974   -0.4567281415    0.5299989400    0.8006407690   -0.6410256410   -0.6410256410             nan   -0.3312493375    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0872290586   -0.2808988764    0.2808988764   -0.1779359431    0.1779359431   -0.0872290586    3.2000000000    7.6800000000   -0.3906250000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.1012293292    3.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    3.2000000000    3.2000000000    7.6800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 67.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.4000000000    0.3834824944    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    5.4739473917    0.5882352941    0.3834824944   -0.1288444943   -0.9916648105   60.2376844931   -1.0168811460   59.7355919750    0.1310195370    0.2761840883   -0.2761840883    0.2117522499   -0.2570694087    0.4278782161   -0.4278782161    2.8283154579    2.6456319338    0.1250098706   -0.1428700353   -0.3307301058   -0.4040815292    0.5070201266    0.7273929675   -0.5291005291   -0.5291005291             nan   -0.2982471333    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0627110405   -0.2570694087    0.2570694087   -0.1592356688    0.1592356688   -0.0627110405    3.4000000000    8.6700000000   -0.3460207612    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.2520418337    3.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    3.4000000000    3.4000000000    8.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 68.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    3.6000000000    0.3726779962    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    6.0496474644    0.5555555556    0.3726779962   -0.2272020947   -0.9738476309   19.3720391434   -1.0544305394   18.8654144251    0.2395688273    0.2799462555   -0.2799462555    0.2079002079   -0.2358490566    0.3711961693   -0.3711961693    3.1074731763    2.9421742881    0.1035583740   -0.1155216035   -0.3046867854   -0.3589802840    0.4856429312    0.6681531048   -0.4464285714   -0.4464285714             nan   -0.2698016284    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0441917233   -0.2358490566    0.2358490566   -0.1432664756    0.1432664756   -0.0441917233    3.6000000000    9.7200000000   -0.3086419753    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.4136786739    3.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    3.6000000000    3.6000000000    9.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
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- 70.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.0000000000    0.3535533906    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    7.3890560989    0.5000000000    0.3535533906   -0.4161468365   -0.9092974268    5.7743992040   -1.2094504371    5.2506463377    0.5033089733    0.2886751346   -0.2886751346    0.2000000000   -0.2000000000    0.2886751346   -0.2886751346    3.7621956911    3.6268604078    0.0706508249   -0.0760218298   -0.2562406794   -0.2860090006    0.4472135955    0.5773502692   -0.3333333333   -0.3333333333             nan   -0.2236067977    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0206669854   -0.2000000000    0.2000000000   -0.1176470588    0.1176470588   -0.0206669854    4.0000000000   12.0000000000   -0.2500000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.7725887222    4.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.0000000000    4.0000000000   12.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 71.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.2000000000    0.3450327797    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    8.1661699126    0.4761904762    0.3450327797   -0.5048461046   -0.8632093666    3.9235752003   -1.3420469567    3.3868668636    0.6775271783    0.2937367477   -0.2937367477    0.1959823616   -0.1848428835    0.2578716005   -0.2578716005    4.1443131704    4.0218567422    0.0582230387   -0.0618225345   -0.2341647208   -0.2562119441    0.4299335804    0.5415303611   -0.2932551320   -0.2932551320             nan   -0.2047302764    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0137156500   -0.1848428835    0.1848428835   -0.1072961373    0.1072961373   -0.0137156500    4.2000000000   13.2300000000   -0.2267573696    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    2.9715870150    4.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.2000000000    4.2000000000   13.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 72.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.4000000000    0.3370999312    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    9.0250134994    0.4545454545    0.3370999312   -0.5885011173   -0.8084964038    2.8873897913   -1.5298322607    2.3344442627    0.9003079947    0.2993421700   -0.2993421700    0.1919385797   -0.1712328767    0.2319592559   -0.2319592559    4.5679083289    4.4571051705    0.0479253442   -0.0503378006   -0.2136082994   -0.2299384587    0.4138029443    0.5103103631   -0.2604166667   -0.2604166667             nan   -0.1880922474    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0089221551   -0.1712328767    0.1712328767   -0.0982318271    0.0982318271   -0.0089221551    4.4000000000   14.5200000000   -0.2066115702    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.1848681043    4.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.4000000000    4.4000000000   14.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 73.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.6000000000    0.3296902367    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    9.9741824548    0.4347826087    0.3296902367   -0.6662760213   -0.7457052122    2.2526391758   -1.7983144862    1.6798047746    1.1981738208    0.3055661657   -0.3055661657    0.1878816346   -0.1589825119    0.2099150216   -0.2099150216    5.0372206493    4.9369618055    0.0394110540   -0.0410280112   -0.1945708684   -0.2066671452    0.3987261114    0.4828045496   -0.2331002331   -0.2331002331             nan   -0.1733591789    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0056890172   -0.1589825119    0.1589825119   -0.0902527076    0.0902527076   -0.0056890172    4.6000000000   15.8700000000   -0.1890359168    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.4134571159    4.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.6000000000    4.6000000000   15.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 74.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    4.8000000000    0.3227486122    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   11.0231763806    0.4166666667    0.3227486122   -0.7373937155   -0.6754631806    1.8390821789   -2.1917783802    1.2422322978    1.6162036034    0.3125000000   -0.3125000000    0.1838235294   -0.1479289941    0.1909788535   -0.1909788535    5.5569471670    5.4662292137    0.0323837743   -0.0334675809   -0.1770171334   -0.1859775790    0.3846153846    0.4583492485   -0.2100840336   -0.2100840336             nan   -0.1602564103    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0035556487   -0.1479289941    0.1479289941   -0.0831946755    0.0831946755   -0.0035556487    4.8000000000   17.2800000000   -0.1736111111    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.6584527523    4.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    4.8000000000    4.8000000000   17.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 75.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.0000000000    0.3162277660    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   12.1824939607    0.4000000000    0.3162277660   -0.8011436155   -0.5984721441    1.5580423126   -2.7919788114    0.9324449234    2.2367759995    0.3202563076   -0.3202563076    0.1797752809   -0.1379310345    0.1745743122   -0.1745743122    6.1322894797    6.0502044810    0.0265922267   -0.0273186915   -0.1608884090   -0.1675261246    0.3713906764    0.4364357805   -0.1904761905   -0.1904761905             nan   -0.1485562705    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0021782842   -0.1379310345    0.1379310345   -0.0769230769    0.0769230769   -0.0021782842    5.0000000000   18.7500000000   -0.1600000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    3.9210325739    5.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.0000000000    5.0000000000   18.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 76.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.2000000000    0.3100868365    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   13.4637380350    0.3846153846    0.3100868365   -0.8568887534   -0.5155013718    1.3619184849   -3.7630531232    0.7020708473    3.2245178996    0.3289758475   -0.3289758475    0.1757469244   -0.1288659794    0.1602564103   -0.1602564103    6.7690058066    6.6947322284    0.0218247977   -0.0223117471   -0.1461111765   -0.1510283454    0.3589790793    0.4166666667   -0.1736111111   -0.1736111111             nan   -0.1380688767    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0013080500   -0.1288659794    0.1288659794   -0.0713266762    0.0713266762   -0.0013080500    5.2000000000   20.2800000000   -0.1479289941    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    4.2024586584    5.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.2000000000    5.2000000000   20.2800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 77.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.4000000000    0.3042903097    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   14.8797317249    0.3703703704    0.3042903097   -0.9040721420   -0.4273798802    1.2234714113   -5.4748453241    0.5228870652    4.9496551394    0.3388370738   -0.3388370738    0.1717475311   -0.1206272618    0.1476763376   -0.1476763376    7.4734686188    7.4062631061    0.0179042268   -0.0182306321   -0.1326034141   -0.1362460571    0.3473143558    0.3987261114   -0.1589825119   -0.1589825119             nan   -0.1286349466    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0007699248   -0.1206272618    0.1206272618   -0.0663129973    0.0663129973   -0.0007699248    5.4000000000   21.8700000000   -0.1371742112    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    4.5040836675    5.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.4000000000    5.4000000000   21.8700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 78.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.6000000000    0.2988071523    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   16.4446467711    0.3571428571    0.2988071523   -0.9422223407   -0.3349881502    1.1264014612   -8.9113009498    0.3773311418    8.3964268393    0.3500700210   -0.3500700210    0.1677852349   -0.1131221719    0.1365569844   -0.1365569844    8.2527284169    8.1919183542    0.0146826651   -0.0149014582   -0.1202791937   -0.1229776877    0.3363363970    0.3823595565   -0.1461988304   -0.1461988304             nan   -0.1201201418    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0004442079   -0.1131221719    0.1131221719   -0.0618046972    0.0618046972   -0.0004442079    5.6000000000   23.5200000000   -0.1275510204    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    4.8273573479    5.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.6000000000    5.6000000000   23.5200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 79.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    5.8000000000    0.2936101098    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   18.1741453694    0.3448275862    0.2936101098   -0.9709581651   -0.2392493292    1.0607156182  -17.4702267720    0.2537755001   16.9628593313    0.3629770043   -0.3629770043    0.1638672675   -0.1062699256    0.1266755790   -0.1266755790    9.1145842947    9.0595610747    0.0120372220   -0.0121838820   -0.1090519474   -0.1110510199    0.3259906833    0.3673591792   -0.1349527665   -0.1349527665             nan   -0.1124105805    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0002512109   -0.1062699256    0.1062699256   -0.0577367206    0.0577367206   -0.0002512109    5.8000000000   25.2300000000   -0.1189060642    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    5.1738334996    5.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    5.8000000000    5.8000000000   25.2300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 80.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.0000000000    0.2886751346    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   20.0855369232    0.3333333333    0.2886751346   -0.9899924966   -0.1411200081    1.0203195169  -50.2137683604    0.1439874985   49.7112539028    0.3779644730   -0.3779644730    0.1600000000   -0.1000000000    0.1178511302   -0.1178511302   10.0676619958   10.0178749274    0.0098660372   -0.0099643458   -0.0988367264   -0.1003176652    0.3162277660    0.3535533906   -0.1250000000   -0.1250000000             nan   -0.1054092553    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0001392531   -0.1000000000    0.1000000000   -0.0540540541    0.0540540541   -0.0001392531    6.0000000000   27.0000000000   -0.1111111111    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    5.5451774445    6.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.0000000000    6.0000000000   27.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 81.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.2000000000    0.2839809171    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   22.1979512814    0.3225806452    0.2839809171   -0.9991351503   -0.0415806624    1.0017319459 -578.3852275291    0.0416526779  577.8850112232    0.3955938861   -0.3955938861    0.1561889887   -0.0942507069    0.1099351898   -0.1099351898   11.1215002419   11.0764510395    0.0080848739   -0.0081507718   -0.0895517095   -0.0906488109    0.3070027799    0.3407990883   -0.1161440186   -0.1161440186             nan   -0.0990331548    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000756633   -0.0942507069    0.0942507069   -0.0507099391    0.0507099391   -0.0000756633    6.2000000000   28.8300000000   -0.1040582726    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    5.9431740300    6.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.2000000000    6.2000000000   28.8300000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 82.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.4000000000    0.2795084972    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   24.5325301971    0.3125000000    0.2795084972   -0.9982947758    0.0583741434    1.0034191917 -293.4667877077   -0.0585737358  292.9663610378    0.4166666667   -0.4166666667    0.1524390244   -0.0889679715    0.1028049523   -0.1028049523   12.2866462005   12.2458839966    0.0066241978   -0.0066683704   -0.0811191583   -0.0819319084    0.2982749931    0.3289758475   -0.1082251082   -0.1082251082             nan   -0.0932109354    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000402976   -0.0889679715    0.0889679715   -0.0476644423    0.0476644423   -0.0000402976    6.4000000000   30.7200000000   -0.0976562500    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    6.3697362086    6.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.4000000000    6.4000000000   30.7200000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 83.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.6000000000    0.2752409413    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   27.1126389207    0.3030303030    0.2752409413   -0.9874797699    0.1577456941    1.0255187039  -40.1869431965   -0.1617711598   39.6837934210    0.4423739552   -0.4423739552    0.1487541837   -0.0841042893    0.0963580304   -0.0963580304   13.5747610440   13.5378778766    0.0054266975   -0.0054563072   -0.0734659680   -0.0740680668    0.2900073953    0.3179815004   -0.1011122346   -0.1011122346             nan   -0.0878810289    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000210372   -0.0841042893    0.0841042893   -0.0448833034    0.0448833034   -0.0000210372    6.6000000000   32.6700000000   -0.0918273646    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    6.8269142318    6.6000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.6000000000    6.6000000000   32.6700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 84.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    6.8000000000    0.2711630723    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   29.9641000474    0.2941176471    0.2711630723   -0.9667981926    0.2555411020    1.0698634241  -15.3136414098   -0.2733940784   14.8052008368    0.4745789979   -0.4745789979    0.1451378810   -0.0796178344    0.0905084492   -0.0905084492   14.9987366587   14.9653633887    0.0044451932   -0.0044650412   -0.0665239314   -0.0669699765    0.2821663240    0.3077287274   -0.0946969697   -0.0946969697             nan   -0.0829900953    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000107649   -0.0796178344    0.0796178344   -0.0423370025    0.0423370025   -0.0000107649    6.8000000000   34.6800000000   -0.0865051903    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    7.3169055046    6.8000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    6.8000000000    6.8000000000   34.6800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 85.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.0000000000    0.2672612419    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   33.1154519587    0.2857142857    0.2672612419   -0.9364566873    0.3507832277    1.1403144018   -8.1268521768   -0.4000031664    7.6104450676    0.5163977795   -0.5163977795    0.1415929204   -0.0754716981    0.0851835420   -0.0851835420   16.5728246711   16.5426272876    0.0036408847   -0.0036541892   -0.0602297989   -0.0605602370    0.2747211279    0.2981423970   -0.0888888889   -0.0888888889             nan   -0.0784917508    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000053994   -0.0754716981    0.0754716981   -0.0400000000    0.0400000000   -0.0000053994    7.0000000000   36.7500000000   -0.0816326531    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    7.8420651477    7.0000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.0000000000    7.0000000000   36.7500000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 86.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.2000000000    0.2635231383    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   36.5982344437    0.2777777778    0.2635231383   -0.8967584163    0.4425204433    1.2435094136   -5.1066174207   -0.5502783369    4.5794021510    0.5735393347   -0.5735393347    0.1381215470   -0.0716332378    0.0803215183   -0.0803215183   18.3127790831   18.2854553606    0.0029818891   -0.0029908074   -0.0545252000   -0.0547699944    0.2676438638    0.2891574660   -0.0836120401   -0.0836120401             nan   -0.0743455177    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000026546   -0.0716332378    0.0716332378   -0.0378501136    0.0378501136   -0.0000026546    7.2000000000   38.8800000000   -0.0771604938    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    8.4049173168    7.2000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.2000000000    7.2000000000   38.8800000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
- 87.000000 0    1.0000000000    1.0000000000    1.0000000000    2.0000000000    0.5000000000    7.4000000000    0.2599376225    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000    1.0000000000   40.4473043601    0.2702702703    0.2599376225   -0.8481000317    0.5298361409    1.3902914153   -3.5621880494   -0.7366266382    3.0210917976    0.6579516950   -0.6579516950    0.1347254968   -0.0680735194    0.0758695424   -0.0758695424   20.2360139433   20.2112904168    0.0024420247   -0.0024480028   -0.0493564713   -0.0495378193    0.2609090251    0.2807173070   -0.0788022065   -0.0788022065             nan   -0.0705159527    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000012793   -0.0680735194    0.0680735194   -0.0358680057    0.0358680057   -0.0000012793    7.4000000000   41.0700000000   -0.0730460190    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000    1.0000000000    0.0000000000    9.0081673350    7.4000000000    0.0000000000    3.0000000000    1.0000000000    1.0000000000    7.4000000000    7.4000000000   41.0700000000    0.0000000000    0.0000000000    0.0000000000    0.0000000000    1.0000000000
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+ 94.000000 0 1.000000 1.000000 1.000000 2.000000 0.500000 8.800000 0.238366 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 81.450869 0.227273 0.238366 -0.307333 0.951602 10.587221 -1.104306 -10.074821 0.339389 nan nan 0.113122 -0.049116 0.053041 -0.053041 40.731573 40.719296 0.000603 -0.000603 -0.024544 -0.024566 0.221621 0.233380 -0.054466 -0.054466 nan -0.050368 1.000000 0.000000 0.000000 0.000000 0.000000 -0.049116 0.049116 -0.025497 0.025497 -0.000000 8.800000 58.080000 -0.051653 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 14.633811 8.800000 0.000000 3.000000 1.000000 1.000000 8.800000 8.800000 58.080000 0.000000 0.000000 0.000000 0.000000 1.000000
+ 95.000000 0 1.000000 1.000000 1.000000 2.000000 0.500000 9.000000 0.235702 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 90.017131 0.222222 0.235702 -0.210796 0.977530 22.504849 -1.046501 -21.999167 0.220598 nan nan 0.110345 -0.047059 0.050649 -0.050649 45.014120 45.003011 0.000494 -0.000494 -0.022210 -0.022226 0.216930 0.227921 -0.051948 -0.051948 nan -0.048207 1.000000 0.000000 0.000000 0.000000 0.000000 -0.047059 0.047059 -0.024390 0.024390 -0.000000 9.000000 60.750000 -0.049383 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 15.684130 9.000000 0.000000 3.000000 1.000000 1.000000 9.000000 9.000000 60.750000 0.000000 0.000000 0.000000 0.000000 1.000000
+ 96.000000 0 1.000000 1.000000 1.000000 2.000000 0.500000 9.200000 0.233126 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 99.484316 0.217391 0.233126 -0.112153 0.993691 79.502699 -1.012738 -79.001117 0.113581 nan nan 0.107643 -0.045126 0.048417 -0.048417 49.747184 49.737132 0.000404 -0.000404 -0.020098 -0.020110 0.212430 0.222718 -0.049603 -0.049603 nan -0.046180 1.000000 0.000000 0.000000 0.000000 0.000000 -0.045126 0.045126 -0.023354 0.023354 -0.000000 9.200000 63.480000 -0.047259 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 16.809835 9.200000 0.000000 3.000000 1.000000 1.000000 9.200000 9.200000 63.480000 0.000000 0.000000 0.000000 0.000000 1.000000
+ 97.000000 0 1.000000 1.000000 1.000000 2.000000 0.500000 9.400000 0.230633 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 109.947172 0.212766 0.230633 -0.012389 0.999923 6515.550106 -1.000154 -6515.050087 0.012391 nan nan 0.105014 -0.043309 0.046330 -0.046330 54.978134 54.969039 0.000331 -0.000331 -0.018186 -0.018195 0.208108 0.217752 -0.047416 -0.047416 nan -0.044278 1.000000 0.000000 0.000000 0.000000 0.000000 -0.043309 0.043309 -0.022381 0.022381 -0.000000 9.400000 66.270000 -0.045269 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 18.016335 9.400000 0.000000 3.000000 1.000000 1.000000 9.400000 9.400000 66.270000 0.000000 0.000000 0.000000 0.000000 1.000000
+ 98.000000 0 1.000000 1.000000 1.000000 2.000000 0.500000 9.600000 0.228218 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 121.510418 0.208333 0.228218 0.087499 0.996165 130.615280 -1.007715 -130.114319 -0.088174 nan nan 0.102459 -0.041597 0.044376 -0.044376 60.759324 60.751094 0.000271 -0.000271 -0.016456 -0.016463 0.203954 0.213007 -0.045372 -0.045372 nan -0.042490 1.000000 0.000000 0.000000 0.000000 0.000000 -0.041597 0.041597 -0.021468 0.021468 -0.000000 9.600000 69.120000 -0.043403 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 19.309429 9.600000 0.000000 3.000000 1.000000 1.000000 9.600000 9.600000 69.120000 0.000000 0.000000 0.000000 0.000000 1.000000
+ 99.000000 0 1.000000 1.000000 1.000000 2.000000 0.500000 9.800000 0.225877 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 134.289780 0.204082 0.225877 0.186512 0.982453 28.746483 -1.036041 -28.242058 -0.193234 nan nan 0.099975 -0.039984 0.042545 -0.042545 67.148613 67.141167 0.000222 -0.000222 -0.014891 -0.014896 0.199960 0.208469 -0.043459 -0.043459 nan -0.040808 1.000000 0.000000 0.000000 0.000000 0.000000 -0.039984 0.039984 -0.020610 0.020610 -0.000000 9.800000 72.030000 -0.041649 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 20.695334 9.800000 0.000000 3.000000 1.000000 1.000000 9.800000 9.800000 72.030000 0.000000 0.000000 0.000000 0.000000 1.000000
+ 100.000000 0 1.000000 1.000000 1.000000 2.000000 0.500000 10.000000 0.223607 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 148.413159 0.200000 0.223607 0.283662 0.958924 12.427882 -1.087505 -11.917397 -0.308484 nan nan 0.097561 -0.038462 0.040825 -0.040825 74.209949 74.203211 0.000182 -0.000182 -0.013474 -0.013478 0.196116 0.204124 -0.041667 -0.041667 nan -0.039223 1.000000 0.000000 0.000000 0.000000 0.000000 -0.038462 0.038462 -0.019802 0.019802 -0.000000 10.000000 75.000000 -0.040000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 22.180710 10.000000 0.000000 3.000000 1.000000 1.000000 10.000000 10.000000 75.000000 0.000000 0.000000 0.000000 0.000000 1.000000
diff --git a/regtest/basic/rt-lepton/plumed.dat b/regtest/basic/rt-lepton/plumed.dat
index 3a406af4ca..259c58bc7c 100644
--- a/regtest/basic/rt-lepton/plumed.dat
+++ b/regtest/basic/rt-lepton/plumed.dat
@@ -115,7 +115,7 @@ f78: MATHEVAL ARG=a FUNC=0^x PERIODIC=NO
 f79: MATHEVAL ARG=a FUNC=1^x PERIODIC=NO
 f80: MATHEVAL ARG=a FUNC=sqrt(x^2) PERIODIC=NO
 
-DUMPDERIVATIVES ARG=(f.*) FILE=der
+DUMPDERIVATIVES ARG=(f.*) FILE=der FMT=%.6f
 
 PRINT ARG=(f.*) FILE=colvar
 PRINT ARG=(c.*) FILE=colvarc
diff --git a/regtest/basic/rt-make-exceptions/config b/regtest/basic/rt-make-exceptions/config
index 694e13b4a7..239639fe9c 100644
--- a/regtest/basic/rt-make-exceptions/config
+++ b/regtest/basic/rt-make-exceptions/config
@@ -1,4 +1,4 @@
 type=make
-plumed_needs="dlopen cregex"
+plumed_needs=dlopen
 # this is needed because we are explicitly checking some exception message
 export PLUMED_STACK_TRACE=no
diff --git a/regtest/basic/rt-make-exceptions/main.cpp b/regtest/basic/rt-make-exceptions/main.cpp
index ece31d6386..47e1015945 100644
--- a/regtest/basic/rt-make-exceptions/main.cpp
+++ b/regtest/basic/rt-make-exceptions/main.cpp
@@ -1,8 +1,7 @@
-#ifdef __PLUMED_LIBCXX11
 // In order to correctly catch the thrown C++11 exceptions,
 // we notify the Plumed wrapper that those exceptions are recognized by the compiler.
 #define __PLUMED_WRAPPER_LIBCXX11 1
-#endif
+#define __PLUMED_WRAPPER_LIBCXX17 1
 #include "plumed/tools/Stopwatch.h"
 #include "plumed/wrapper/Plumed.h"
 #include <fstream>
@@ -166,17 +165,39 @@ int main(){
 
 #define TEST_STD_NOMSG(type) try { p.cmd("throw", #type);} catch (type & e ) { }
     TEST_STD_NOMSG(std::bad_cast);
-#ifdef __PLUMED_LIBCXX11
     TEST_STD_NOMSG(std::bad_weak_ptr);
     TEST_STD_NOMSG(std::bad_function_call);
-#endif
     TEST_STD_NOMSG(std::bad_typeid);
     TEST_STD_NOMSG(std::bad_alloc);
-#ifdef __PLUMED_LIBCXX11
     TEST_STD_NOMSG(std::bad_array_new_length);
-#endif
     TEST_STD_NOMSG(std::bad_exception);
 
+    TEST_STD_NOMSG(std::bad_variant_access);
+    TEST_STD_NOMSG(std::bad_optional_access);
+    TEST_STD_NOMSG(std::bad_any_cast);
+
+
+#define TEST_REGEX(type) try { p.cmd("throw", "std::regex_error std::regex_constants::error_" #type);} catch (std::regex_error & e) { plumed_assert(e.code()==std::regex_constants::error_ ##type); }
+    TEST_REGEX(collate);
+    TEST_REGEX(ctype);
+    TEST_REGEX(escape);
+    TEST_REGEX(backref);
+    TEST_REGEX(brack);
+    TEST_REGEX(paren);
+    TEST_REGEX(brace);
+    TEST_REGEX(badbrace);
+    TEST_REGEX(range);
+    TEST_REGEX(space);
+    TEST_REGEX(badrepeat);
+    TEST_REGEX(complexity);
+    TEST_REGEX(stack);
+
+#define TEST_FUTURE(type) try { p.cmd("throw", "std::future_error std::future_errc::" #type);} catch (std::future_error & e) { plumed_assert(e.code()==std::make_error_code(std::future_errc::type)); }
+
+    TEST_FUTURE(broken_promise);
+    TEST_FUTURE(future_already_retrieved);
+    TEST_FUTURE(promise_already_satisfied);
+    TEST_FUTURE(no_state);
 
     try { p.cmd("throw","PLMD::Exception msg"); } catch (PLMD::Plumed::Exception &e) {
     }
@@ -187,7 +208,6 @@ int main(){
     try { p.cmd("throw","PLMD::lepton::Exception msg"); } catch (PLMD::Plumed::LeptonException &e) {
       plumed_assert(std::string(e.what())=="PLMD::lepton::Exception msg");
     }
-#ifdef __PLUMED_LIBCXX11
     try { p.cmd("throw","std::system_error std::generic_category 100"); } catch (std::system_error & e) {
       plumed_assert(e.code().value()==100)<<" value="<<e.code().value();
       plumed_assert(e.code().category()==std::generic_category());
@@ -204,10 +224,31 @@ int main(){
       plumed_assert(e.code().value()==400);
       plumed_assert(e.code().category()==std::future_category());
     }
-#endif
     try { p.cmd("throw","std::ios_base::failure"); } catch (std::ios_base::failure & e) {
     }
 
+    try { p.cmd("throw","std::filesystem::filesystem_error std::generic_category 100 a/b/c x/y/z"); } catch (std::filesystem::filesystem_error & e) {
+      plumed_assert(e.code().value()==100);
+      plumed_assert(e.code().category()==std::generic_category());
+      plumed_assert(!e.path1().empty());
+      plumed_assert(!e.path2().empty());
+      plumed_assert(e.path1().native()=="a/b/c");
+      plumed_assert(e.path2().native()=="x/y/z");
+    }
+    try { p.cmd("throw","std::filesystem::filesystem_error std::generic_category 200 a/b/c"); } catch (std::filesystem::filesystem_error & e) {
+      plumed_assert(e.code().value()==200);
+      plumed_assert(e.code().category()==std::generic_category());
+      plumed_assert(!e.path1().empty());
+      plumed_assert(e.path2().empty());
+      plumed_assert(e.path1().native()=="a/b/c");
+    }
+    try { p.cmd("throw","std::filesystem::filesystem_error std::generic_category 300"); } catch (std::filesystem::filesystem_error & e) {
+      plumed_assert(e.code().value()==300);
+      plumed_assert(e.code().category()==std::generic_category());
+      plumed_assert(e.path1().empty());
+      plumed_assert(e.path2().empty());
+    }
+
     try { p.cmd("throw","unknown_name"); } catch (PLMD::Plumed::Exception &e) {
     }
 
diff --git a/regtest/basic/rt-make-threads/main.cpp b/regtest/basic/rt-make-threads/main.cpp
index 4e10210ac3..083710982b 100644
--- a/regtest/basic/rt-make-threads/main.cpp
+++ b/regtest/basic/rt-make-threads/main.cpp
@@ -11,23 +11,50 @@
 using namespace PLMD;
 
 void run(std::ostream & os, const std::string & name,std::function<void(int)> f,unsigned nthreads=4,unsigned nrepeats=10){
+
+  // vector containing possible error messages from threads
+  std::vector<std::string> msgs(nthreads);
+
+  // wrapper function that catch exceptions and store their messages
+  auto g=[&](int i){
+    try {
+      f(i);
+    } catch(const std::exception& e) {
+      char buffer[1024];
+      std::sprintf(buffer,"(thread %d)\n",i);
+      msgs[i]=std::string(buffer)+e.what();
+    }
+  };
+
   os<<"Test "<<name<<" with OpenMP...\n";
   {
     for(unsigned i=0;i<nrepeats;i++) {
 #if defined(_OPENMP)
 #pragma omp parallel num_threads(nthreads)
-      f(omp_get_thread_num());
+      g(omp_get_thread_num());
 #else
-      f(0);
+      g(0);
 #endif
+      std::string msg;
+      for(unsigned j=0;j<nthreads;j++) if(msgs[j].length()>0) msg+=msgs[j];
+      // one could propagate the exception with plumed_error()<<msg;
+      // I instead just write the error on the os file, which will be shown in diff
+      // This allows running both tests (openmp here and threads below)
+      if(msg.length()>0) os<<"failed with error "<<msg;
+      msg.clear();
     }
   }
   os<<"OK"<<std::endl;
+
   os<<"Test "<<name<<" with C++11 threads...\n";
   for(unsigned i=0;i<nrepeats;i++) {
     std::vector<std::thread> threads;
-    for(unsigned j=0;j<nthreads;j++) threads.emplace_back(std::thread(f,j));
+    for(unsigned j=0;j<nthreads;j++) threads.emplace_back(std::thread(g,j));
     for(unsigned j=0;j<nthreads;j++) threads[j].join();
+    std::string msg;
+    for(unsigned j=0;j<nthreads;j++) if(msgs[j].length()>0) msg+=msgs[j];
+    if(msg.length()>0) os<<"failed with error "<<msg;
+    msg.clear();
   }
   os<<"OK"<<std::endl;
 }
@@ -51,7 +78,7 @@ int main(){
     { // write plumed file
       std::sprintf(buffer,"plumed%d.dat",n);
       auto fp=std::fopen(buffer,"w");
-      std::fprintf(fp,"DUMPATOMS ATOMS=1 FILE=test%d.xyz PRECISION=2\n",n);
+      std::fprintf(fp,"DUMPATOMS ATOMS=1 FILE=test%d.xyz PRECISION=3\n",n);
       std::fclose(fp);
     }
     { // run
diff --git a/regtest/basic/rt-make-threads/test_reference.xyz b/regtest/basic/rt-make-threads/test_reference.xyz
index 2bd89301b6..2da374173b 100644
--- a/regtest/basic/rt-make-threads/test_reference.xyz
+++ b/regtest/basic/rt-make-threads/test_reference.xyz
@@ -1,303 +1,303 @@
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.07    5.10    2.20
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.066    5.098    2.197
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.85    4.13    2.85
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.851    4.127    2.851
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    4.22    2.60    2.30
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    4.218    2.597    2.299
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    2.83    4.38    2.03
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    2.826    4.375    2.026
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    6.57    3.53    0.20
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    6.566    3.532    0.198
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    5.66    3.41    1.29
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    5.664    3.410    1.289
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    2.91    4.78    2.72
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    2.910    4.781    2.717
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    4.08    6.11    3.47
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    4.080    6.114    3.468
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.59    5.00    3.98
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.591    4.998    3.980
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.67    4.92    2.60
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.665    4.920    2.602
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    4.83    4.64    4.75
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    4.829    4.636    4.751
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    4.69    3.99    4.31
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    4.693    3.987    4.308
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.20    5.77    2.87
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.201    5.768    2.868
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.89    5.24    3.08
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.889    5.243    3.076
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.01    2.28    1.00
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.005    2.282    0.999
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.85    4.01    2.43
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.848    4.011    2.426
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.58   11.13    4.88
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.584   11.126    4.880
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    5.90   10.34    4.24
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    5.902   10.336    4.237
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    2.47    3.72    3.14
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+X    2.467    3.719    3.135
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+X   11.689    6.850    5.442
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    0.94    2.37    0.97
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    0.942    2.367    0.973
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    6.54    7.07    5.21
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    6.535    7.073    5.207
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X   10.86    5.21    5.34
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X   10.862    5.205    5.336
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X   10.30    4.03    3.49
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X   10.304    4.026    3.493
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    5.39    5.30    2.51
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    5.393    5.304    2.508
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    5.43    5.46    3.15
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    5.427    5.457    3.150
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    4.04    8.34    2.46
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    4.040    8.340    2.456
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.07    4.12    0.54
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.065    4.121    0.538
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X    3.83   10.03    4.50
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X    3.828   10.031    4.499
 1
-    7.99    0.00    0.00    0.00    7.99    0.00    4.00    4.00    5.65
-X   10.64    8.90    4.00
+    7.990    0.000    0.000    0.000    7.990    0.000    3.995    3.995    5.650
+X   10.639    8.901    4.001
diff --git a/regtest/basic/rt-make-threads/traj.xtc b/regtest/basic/rt-make-threads/traj.xtc
index c1560a4e44..6b0e3214fd 100644
Binary files a/regtest/basic/rt-make-threads/traj.xtc and b/regtest/basic/rt-make-threads/traj.xtc differ
diff --git a/regtest/basic/rt15-mklib/COLVAR.reference b/regtest/basic/rt15-mklib/COLVAR.reference
new file mode 100644
index 0000000000..a95e7f5e54
--- /dev/null
+++ b/regtest/basic/rt15-mklib/COLVAR.reference
@@ -0,0 +1,3 @@
+#! FIELDS time d2
+ 0.000000 1.000000
+ 0.050000 9.000000
diff --git a/regtest/basic/rt15-mklib/Distance2.cpp b/regtest/basic/rt15-mklib/Distance2.cpp
new file mode 100644
index 0000000000..9ab8309533
--- /dev/null
+++ b/regtest/basic/rt15-mklib/Distance2.cpp
@@ -0,0 +1,75 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2013 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed-code.org for more information.
+
+   This file is part of plumed, version 2.0.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "../Distance2.h"
+#include "colvar/Colvar.h"
+#include "core/ActionRegister.h"
+
+#include <string>
+#include <cmath>
+
+using namespace std;
+
+namespace PLMD{
+
+PLUMED_REGISTER_ACTION(Distance,"DISTANCE2")
+
+void Distance::registerKeywords( Keywords& keys ){
+  Colvar::registerKeywords( keys );
+  keys.add("atoms","ATOMS","the pair of atom that we are calculating the distance between");
+  keys.addFlag("COMPONENTS",false,"calculate the x, y and z components of the distance separately and store them as label.x, label.y and label.z");  
+}
+
+Distance::Distance(const ActionOptions&ao):
+PLUMED_COLVAR_INIT(ao),
+components(false),
+pbc(true)
+{
+  vector<AtomNumber> atoms;
+  parseAtomList("ATOMS",atoms);
+  if(atoms.size()!=2)
+    error("Number of specified atoms should be 2");
+  parseFlag("COMPONENTS",components);
+  bool nopbc=!pbc;
+  parseFlag("NOPBC",nopbc);
+  pbc=!nopbc;
+  checkRead();
+
+  log.printf("  between atoms %d %d\n",atoms[0].serial(),atoms[1].serial());
+  if(pbc) log.printf("  using periodic boundary conditions\n");
+  else    log.printf("  without periodic boundary conditions\n");
+
+
+  if(!components){
+
+    addValueWithDerivatives(); setNotPeriodic();
+
+  } else{
+    addComponentWithDerivatives("x"); componentIsNotPeriodic("x");
+    addComponentWithDerivatives("y"); componentIsNotPeriodic("y");
+    addComponentWithDerivatives("z"); componentIsNotPeriodic("z");
+  }
+
+  requestAtoms(atoms);
+}
+
+
+}
diff --git a/regtest/basic/rt15-mklib/Distance2.h b/regtest/basic/rt15-mklib/Distance2.h
new file mode 100644
index 0000000000..ae9a7b4f83
--- /dev/null
+++ b/regtest/basic/rt15-mklib/Distance2.h
@@ -0,0 +1,37 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2013 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed-code.org for more information.
+
+   This file is part of plumed, version 2.0.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "colvar/Colvar.h"
+
+namespace PLMD{
+
+class Distance : public colvar::Colvar {
+  bool components;
+  bool pbc;
+
+public:
+  static void registerKeywords( Keywords& keys );
+  Distance(const ActionOptions&);
+// active methods:
+  virtual void calculate();
+};
+
+}
diff --git a/regtest/basic/rt15-mklib/Distance2b.cpp b/regtest/basic/rt15-mklib/Distance2b.cpp
new file mode 100644
index 0000000000..c8ca29bd48
--- /dev/null
+++ b/regtest/basic/rt15-mklib/Distance2b.cpp
@@ -0,0 +1,78 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2013 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed-code.org for more information.
+
+   This file is part of plumed, version 2.0.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "../Distance2.h"
+#include "colvar/Colvar.h"
+#include "core/ActionRegister.h"
+
+#include <string>
+#include <cmath>
+
+using namespace std;
+
+namespace PLMD{
+
+// calculator
+void Distance::calculate(){
+
+  Vector distance;
+  if(pbc){
+    distance=pbcDistance(getPosition(0),getPosition(1));
+  } else {
+    distance=delta(getPosition(0),getPosition(1));
+  }
+  const double value=distance.modulo();
+  const double invvalue=1.0/value;
+
+  if(!components){
+
+    setAtomsDerivatives(0,-invvalue*distance);
+    setAtomsDerivatives(1,invvalue*distance);
+    setBoxDerivatives  (-invvalue*Tensor(distance,distance));
+    setValue           (value);
+
+  }else{
+
+    Value* valuex=getPntrToComponent("x");
+    Value* valuey=getPntrToComponent("y");
+    Value* valuez=getPntrToComponent("z");
+
+    setAtomsDerivatives (valuex,0,Vector(-1,0,0));
+    setAtomsDerivatives (valuex,1,Vector(+1,0,0));
+    setBoxDerivatives   (valuex,Tensor(distance,Vector(-1,0,0)));
+    valuex->set(distance[0]);
+
+    setAtomsDerivatives (valuey,0,Vector(0,-1,0));
+    setAtomsDerivatives (valuey,1,Vector(0,+1,0));
+    setBoxDerivatives   (valuey,Tensor(distance,Vector(0,-1,0)));
+    valuey->set(distance[1]);
+
+    setAtomsDerivatives (valuez,0,Vector(0,0,-1));
+    setAtomsDerivatives (valuez,1,Vector(0,0,+1));
+    setBoxDerivatives   (valuez,Tensor(distance,Vector(0,0,-1)));
+    valuez->set(distance[2]);
+  };
+}
+
+}
+
+
+
diff --git a/regtest/basic/rt15-mklib/Makefile b/regtest/basic/rt15-mklib/Makefile
new file mode 100644
index 0000000000..3703b27cea
--- /dev/null
+++ b/regtest/basic/rt15-mklib/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt15-mklib/config b/regtest/basic/rt15-mklib/config
new file mode 100644
index 0000000000..b07c08b0bf
--- /dev/null
+++ b/regtest/basic/rt15-mklib/config
@@ -0,0 +1,25 @@
+type=driver
+plumed_needs="dlopen"
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz"
+
+function plumed_regtest_before(){
+  # find the name of the main executable
+  plumed="${PLUMED_PROGRAM_NAME:-plumed} --no-mpi"
+
+  # find soext
+  root=$(eval $plumed info --root)
+  source "$root"/src/config/compile_options.sh
+
+  # replace soext in the plumed.dat file
+  sed "s/__SOEXT__/$soext/g" plumed.dat.template > plumed.dat
+
+  # testing mklib with multiple arguments
+  eval $plumed mklib Distance2.cpp Distance2b.cpp
+  # notice that the library gets its name from the name of the first cpp file
+  # (Distance2.cpp)
+
+  # move library to make sure plumed does not compile it again from cpp
+  mv Distance2.$soext Distance3.$soext
+
+  # at this point Distance3.$soext is ready to be LOADed
+}
diff --git a/regtest/basic/rt15-mklib/plumed.dat.template b/regtest/basic/rt15-mklib/plumed.dat.template
new file mode 100644
index 0000000000..e00da8da6f
--- /dev/null
+++ b/regtest/basic/rt15-mklib/plumed.dat.template
@@ -0,0 +1,8 @@
+# This is loading a collective variable on the fly:
+LOAD FILE=./Distance3.__SOEXT__
+
+d2: DISTANCE2 ATOMS=1,2
+
+PRINT FILE=COLVAR ARG=d2
+
+ENDPLUMED
diff --git a/regtest/basic/rt15-mklib/trajectory.xyz b/regtest/basic/rt15-mklib/trajectory.xyz
new file mode 100644
index 0000000000..aa856131c7
--- /dev/null
+++ b/regtest/basic/rt15-mklib/trajectory.xyz
@@ -0,0 +1,20 @@
+8
+10 0 0 0 10 0 0 0 10
+X 0.5 0.5 0.5
+X 0.5 0.5 9.5
+X 0.5 9.5 0.5
+X 0.5 9.5 9.5
+X 9.5 0.5 0.5
+X 9.5 0.5 9.5
+X 9.5 9.5 0.5
+X 9.5 9.5 9.5
+8
+10 10 0 0 10 10 10 0 10
+X 0.5 0.5 0.5
+X 0.5 0.5 9.5
+X 0.5 9.5 0.5
+X 0.5 9.5 9.5
+X 9.5 0.5 0.5
+X 9.5 0.5 9.5
+X 9.5 9.5 0.5
+X 9.5 9.4 9.5
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/COLVAR.reference b/regtest/basic/rt15bis-legacyIncludeWarning/COLVAR.reference
new file mode 100644
index 0000000000..a95e7f5e54
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/COLVAR.reference
@@ -0,0 +1,3 @@
+#! FIELDS time d2
+ 0.000000 1.000000
+ 0.050000 9.000000
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/Distance2.cpp b/regtest/basic/rt15bis-legacyIncludeWarning/Distance2.cpp
new file mode 100644
index 0000000000..8b1f60383e
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/Distance2.cpp
@@ -0,0 +1,131 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2013 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed-code.org for more information.
+
+   This file is part of plumed, version 2.0.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "colvar/Colvar.h"
+//all the shortcuts to ActionRegister were removed and it should only be included by core/ActionRegister.h
+#include "colvar/ActionRegister.h"
+
+#include <string>
+#include <cmath>
+
+using namespace std;
+
+namespace PLMD{
+
+class Distance : public colvar::Colvar {
+  bool components;
+  bool pbc;
+
+public:
+  static void registerKeywords( Keywords& keys );
+  Distance(const ActionOptions&);
+// active methods:
+  virtual void calculate();
+};
+
+PLUMED_REGISTER_ACTION(Distance,"DISTANCE2")
+
+void Distance::registerKeywords( Keywords& keys ){
+  Colvar::registerKeywords( keys );
+  keys.add("atoms","ATOMS","the pair of atom that we are calculating the distance between");
+  keys.addFlag("COMPONENTS",false,"calculate the x, y and z components of the distance separately and store them as label.x, label.y and label.z");  
+}
+
+Distance::Distance(const ActionOptions&ao):
+PLUMED_COLVAR_INIT(ao),
+components(false),
+pbc(true)
+{
+  vector<AtomNumber> atoms;
+  parseAtomList("ATOMS",atoms);
+  if(atoms.size()!=2)
+    error("Number of specified atoms should be 2");
+  parseFlag("COMPONENTS",components);
+  bool nopbc=!pbc;
+  parseFlag("NOPBC",nopbc);
+  pbc=!nopbc;
+  checkRead();
+
+  log.printf("  between atoms %d %d\n",atoms[0].serial(),atoms[1].serial());
+  if(pbc) log.printf("  using periodic boundary conditions\n");
+  else    log.printf("  without periodic boundary conditions\n");
+
+
+  if(!components){
+
+    addValueWithDerivatives(); setNotPeriodic();
+
+  } else{
+    addComponentWithDerivatives("x"); componentIsNotPeriodic("x");
+    addComponentWithDerivatives("y"); componentIsNotPeriodic("y");
+    addComponentWithDerivatives("z"); componentIsNotPeriodic("z");
+  }
+
+  requestAtoms(atoms);
+}
+
+
+// calculator
+void Distance::calculate(){
+
+  Vector distance;
+  if(pbc){
+    distance=pbcDistance(getPosition(0),getPosition(1));
+  } else {
+    distance=delta(getPosition(0),getPosition(1));
+  }
+  const double value=distance.modulo();
+  const double invvalue=1.0/value;
+
+  if(!components){
+
+    setAtomsDerivatives(0,-invvalue*distance);
+    setAtomsDerivatives(1,invvalue*distance);
+    setBoxDerivatives  (-invvalue*Tensor(distance,distance));
+    setValue           (value);
+
+  }else{
+
+    Value* valuex=getPntrToComponent("x");
+    Value* valuey=getPntrToComponent("y");
+    Value* valuez=getPntrToComponent("z");
+
+    setAtomsDerivatives (valuex,0,Vector(-1,0,0));
+    setAtomsDerivatives (valuex,1,Vector(+1,0,0));
+    setBoxDerivatives   (valuex,Tensor(distance,Vector(-1,0,0)));
+    valuex->set(distance[0]);
+
+    setAtomsDerivatives (valuey,0,Vector(0,-1,0));
+    setAtomsDerivatives (valuey,1,Vector(0,+1,0));
+    setBoxDerivatives   (valuey,Tensor(distance,Vector(0,-1,0)));
+    valuey->set(distance[1]);
+
+    setAtomsDerivatives (valuez,0,Vector(0,0,-1));
+    setAtomsDerivatives (valuez,1,Vector(0,0,+1));
+    setBoxDerivatives   (valuez,Tensor(distance,Vector(0,0,-1)));
+    valuez->set(distance[2]);
+  };
+}
+
+}
+
+
+
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/Distance2.cpp.reference b/regtest/basic/rt15bis-legacyIncludeWarning/Distance2.cpp.reference
new file mode 100644
index 0000000000..8b1f60383e
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/Distance2.cpp.reference
@@ -0,0 +1,131 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2013 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed-code.org for more information.
+
+   This file is part of plumed, version 2.0.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "colvar/Colvar.h"
+//all the shortcuts to ActionRegister were removed and it should only be included by core/ActionRegister.h
+#include "colvar/ActionRegister.h"
+
+#include <string>
+#include <cmath>
+
+using namespace std;
+
+namespace PLMD{
+
+class Distance : public colvar::Colvar {
+  bool components;
+  bool pbc;
+
+public:
+  static void registerKeywords( Keywords& keys );
+  Distance(const ActionOptions&);
+// active methods:
+  virtual void calculate();
+};
+
+PLUMED_REGISTER_ACTION(Distance,"DISTANCE2")
+
+void Distance::registerKeywords( Keywords& keys ){
+  Colvar::registerKeywords( keys );
+  keys.add("atoms","ATOMS","the pair of atom that we are calculating the distance between");
+  keys.addFlag("COMPONENTS",false,"calculate the x, y and z components of the distance separately and store them as label.x, label.y and label.z");  
+}
+
+Distance::Distance(const ActionOptions&ao):
+PLUMED_COLVAR_INIT(ao),
+components(false),
+pbc(true)
+{
+  vector<AtomNumber> atoms;
+  parseAtomList("ATOMS",atoms);
+  if(atoms.size()!=2)
+    error("Number of specified atoms should be 2");
+  parseFlag("COMPONENTS",components);
+  bool nopbc=!pbc;
+  parseFlag("NOPBC",nopbc);
+  pbc=!nopbc;
+  checkRead();
+
+  log.printf("  between atoms %d %d\n",atoms[0].serial(),atoms[1].serial());
+  if(pbc) log.printf("  using periodic boundary conditions\n");
+  else    log.printf("  without periodic boundary conditions\n");
+
+
+  if(!components){
+
+    addValueWithDerivatives(); setNotPeriodic();
+
+  } else{
+    addComponentWithDerivatives("x"); componentIsNotPeriodic("x");
+    addComponentWithDerivatives("y"); componentIsNotPeriodic("y");
+    addComponentWithDerivatives("z"); componentIsNotPeriodic("z");
+  }
+
+  requestAtoms(atoms);
+}
+
+
+// calculator
+void Distance::calculate(){
+
+  Vector distance;
+  if(pbc){
+    distance=pbcDistance(getPosition(0),getPosition(1));
+  } else {
+    distance=delta(getPosition(0),getPosition(1));
+  }
+  const double value=distance.modulo();
+  const double invvalue=1.0/value;
+
+  if(!components){
+
+    setAtomsDerivatives(0,-invvalue*distance);
+    setAtomsDerivatives(1,invvalue*distance);
+    setBoxDerivatives  (-invvalue*Tensor(distance,distance));
+    setValue           (value);
+
+  }else{
+
+    Value* valuex=getPntrToComponent("x");
+    Value* valuey=getPntrToComponent("y");
+    Value* valuez=getPntrToComponent("z");
+
+    setAtomsDerivatives (valuex,0,Vector(-1,0,0));
+    setAtomsDerivatives (valuex,1,Vector(+1,0,0));
+    setBoxDerivatives   (valuex,Tensor(distance,Vector(-1,0,0)));
+    valuex->set(distance[0]);
+
+    setAtomsDerivatives (valuey,0,Vector(0,-1,0));
+    setAtomsDerivatives (valuey,1,Vector(0,+1,0));
+    setBoxDerivatives   (valuey,Tensor(distance,Vector(0,-1,0)));
+    valuey->set(distance[1]);
+
+    setAtomsDerivatives (valuez,0,Vector(0,0,-1));
+    setAtomsDerivatives (valuez,1,Vector(0,0,+1));
+    setBoxDerivatives   (valuez,Tensor(distance,Vector(0,0,-1)));
+    valuez->set(distance[2]);
+  };
+}
+
+}
+
+
+
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/Makefile b/regtest/basic/rt15bis-legacyIncludeWarning/Makefile
new file mode 100644
index 0000000000..3703b27cea
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/config b/regtest/basic/rt15bis-legacyIncludeWarning/config
new file mode 100644
index 0000000000..44b2e75fe3
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/config
@@ -0,0 +1,8 @@
+type=driver
+plumed_needs="dlopen"
+arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz"
+
+
+function plumed_regtest_after(){
+	grep "WARNING: using a legacy ActionRegister" err > errorParsed
+}
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/der2 b/regtest/basic/rt15bis-legacyIncludeWarning/der2
new file mode 100644
index 0000000000..b1131fbda8
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/der2
@@ -0,0 +1,2 @@
+works like rt15, but emulates an old include statement style for ActionRegister.h
+Distance2.cpp reference is set up because mklib should NOT change the inputfile
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/errorParsed.reference b/regtest/basic/rt15bis-legacyIncludeWarning/errorParsed.reference
new file mode 100644
index 0000000000..d3a5d453f6
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/errorParsed.reference
@@ -0,0 +1 @@
+WARNING: using a legacy ActionRegister.h include path, please use <<#include "core/ActionRegister.h">>
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/plumed.dat b/regtest/basic/rt15bis-legacyIncludeWarning/plumed.dat
new file mode 100644
index 0000000000..408583cf10
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/plumed.dat
@@ -0,0 +1,8 @@
+# This is loading a collective variable on the fly:
+LOAD FILE=Distance2.cpp
+
+d2: DISTANCE2 ATOMS=1,2
+
+PRINT FILE=COLVAR ARG=d2
+
+ENDPLUMED
diff --git a/regtest/basic/rt15bis-legacyIncludeWarning/trajectory.xyz b/regtest/basic/rt15bis-legacyIncludeWarning/trajectory.xyz
new file mode 100644
index 0000000000..aa856131c7
--- /dev/null
+++ b/regtest/basic/rt15bis-legacyIncludeWarning/trajectory.xyz
@@ -0,0 +1,20 @@
+8
+10 0 0 0 10 0 0 0 10
+X 0.5 0.5 0.5
+X 0.5 0.5 9.5
+X 0.5 9.5 0.5
+X 0.5 9.5 9.5
+X 9.5 0.5 0.5
+X 9.5 0.5 9.5
+X 9.5 9.5 0.5
+X 9.5 9.5 9.5
+8
+10 10 0 0 10 10 10 0 10
+X 0.5 0.5 0.5
+X 0.5 0.5 9.5
+X 0.5 9.5 0.5
+X 0.5 9.5 9.5
+X 9.5 0.5 0.5
+X 9.5 0.5 9.5
+X 9.5 9.5 0.5
+X 9.5 9.4 9.5
diff --git a/regtest/basic/rt60-cregex/config b/regtest/basic/rt60-cregex/config
index 0975c065b8..8a34a0983e 100644
--- a/regtest/basic/rt60-cregex/config
+++ b/regtest/basic/rt60-cregex/config
@@ -1,4 +1,3 @@
-plumed_needs="cregex"
 type=driver
 # this is to test a different name
 arg="--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz  "
diff --git a/regtest/basic/rt61-cregex/config b/regtest/basic/rt61-cregex/config
index 0975c065b8..8a34a0983e 100644
--- a/regtest/basic/rt61-cregex/config
+++ b/regtest/basic/rt61-cregex/config
@@ -1,4 +1,3 @@
-plumed_needs="cregex"
 type=driver
 # this is to test a different name
 arg="--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz  "
diff --git a/regtest/basic/rt62-cregex/config b/regtest/basic/rt62-cregex/config
index 0975c065b8..8a34a0983e 100644
--- a/regtest/basic/rt62-cregex/config
+++ b/regtest/basic/rt62-cregex/config
@@ -1,4 +1,3 @@
-plumed_needs="cregex"
 type=driver
 # this is to test a different name
 arg="--plumed plumed.dat --trajectory-stride 10 --timestep 1 --ixyz diala_traj_nm.xyz  "
diff --git a/regtest/basic/rt66dna/config b/regtest/basic/rt66dna/config
index bc157ca2e5..71a25bbf11 100644
--- a/regtest/basic/rt66dna/config
+++ b/regtest/basic/rt66dna/config
@@ -1,3 +1,2 @@
-plumed_needs="cregex"
 type=driver
 arg="--igro 1bna.gro"
diff --git a/regtest/basic/rt72/deriv.reference b/regtest/basic/rt72/deriv.reference
new file mode 100644
index 0000000000..2063910bd4
--- /dev/null
+++ b/regtest/basic/rt72/deriv.reference
@@ -0,0 +1,1678 @@
+#! FIELDS time parameter cmap
+ 0.000000 0   0.00004746
+ 0.000000 1  -0.00013629
+ 0.000000 2   0.00004009
+ 0.000000 3   0.00001167
+ 0.000000 4  -0.00012102
+ 0.000000 5   0.00002876
+ 0.000000 6   0.00032664
+ 0.000000 7  -0.00064720
+ 0.000000 8   0.00021708
+ 0.000000 9   0.00002064
+ 0.000000 10  -0.00004416
+ 0.000000 11   0.00001458
+ 0.000000 12   0.00001732
+ 0.000000 13  -0.00005458
+ 0.000000 14   0.00003791
+ 0.000000 15   0.00000016
+ 0.000000 16  -0.00005814
+ 0.000000 17   0.00003488
+ 0.000000 18   0.00007334
+ 0.000000 19  -0.00014052
+ 0.000000 20   0.00013189
+ 0.000000 21   0.00011314
+ 0.000000 22  -0.00012961
+ 0.000000 23   0.00009246
+ 0.000000 24   0.00002777
+ 0.000000 25  -0.00001295
+ 0.000000 26   0.00001583
+ 0.000000 27   0.00002067
+ 0.000000 28  -0.00002218
+ 0.000000 29   0.00001668
+ 0.000000 30   0.00000443
+ 0.000000 31  -0.00000892
+ 0.000000 32   0.00000401
+ 0.000000 33   0.00000242
+ 0.000000 34  -0.00002289
+ 0.000000 35   0.00000877
+ 0.000000 36  -0.00000099
+ 0.000000 37  -0.00000717
+ 0.000000 38   0.00000552
+ 0.000000 39  -0.00000158
+ 0.000000 40  -0.00000365
+ 0.000000 41   0.00000244
+ 0.000000 42  -0.00000291
+ 0.000000 43  -0.00002000
+ 0.000000 44   0.00002118
+ 0.000000 45   0.00011405
+ 0.000000 46  -0.00015388
+ 0.000000 47  -0.00001953
+ 0.000000 48   0.00005973
+ 0.000000 49  -0.00004645
+ 0.000000 50   0.00005773
+ 0.000000 51   0.00002734
+ 0.000000 52  -0.00005448
+ 0.000000 53   0.00003144
+ 0.000000 54  -0.00000251
+ 0.000000 55  -0.00007468
+ 0.000000 56   0.00003570
+ 0.000000 57  -0.00000192
+ 0.000000 58  -0.00000422
+ 0.000000 59   0.00000463
+ 0.000000 60  -0.00000152
+ 0.000000 61  -0.00000178
+ 0.000000 62   0.00000164
+ 0.000000 63  -0.00000374
+ 0.000000 64  -0.00000484
+ 0.000000 65   0.00000963
+ 0.000000 66   0.00010934
+ 0.000000 67  -0.00017295
+ 0.000000 68   0.00002584
+ 0.000000 69   0.00285273
+ 0.000000 70  -0.00338986
+ 0.000000 71  -0.00076391
+ 0.000000 72   0.00037214
+ 0.000000 73  -0.00038493
+ 0.000000 74  -0.00020235
+ 0.000000 75   0.00083831
+ 0.000000 76  -0.00072308
+ 0.000000 77  -0.00086712
+ 0.000000 78   0.00001728
+ 0.000000 79  -0.00000953
+ 0.000000 80   0.00000222
+ 0.000000 81   0.00002080
+ 0.000000 82  -0.00000367
+ 0.000000 83  -0.00000257
+ 0.000000 84   0.00066038
+ 0.000000 85   0.00011006
+ 0.000000 86   0.00037090
+ 0.000000 87   0.00000180
+ 0.000000 88  -0.00000145
+ 0.000000 89  -0.00000014
+ 0.000000 90   0.00000157
+ 0.000000 91  -0.00000062
+ 0.000000 92  -0.00000046
+ 0.000000 93   0.00031831
+ 0.000000 94  -0.00000999
+ 0.000000 95   0.00012847
+ 0.000000 96   0.00001661
+ 0.000000 97  -0.00000574
+ 0.000000 98   0.00000155
+ 0.000000 99   0.00049376
+ 0.000000 100  -0.00013594
+ 0.000000 101  -0.00003281
+ 0.000000 102   0.00028083
+ 0.000000 103   0.00001639
+ 0.000000 104  -0.00008120
+ 0.000000 105   0.00003418
+ 0.000000 106   0.00000468
+ 0.000000 107  -0.00000186
+ 0.000000 108   0.00007229
+ 0.000000 109   0.00002873
+ 0.000000 110   0.00001031
+ 0.000000 111   0.00408039
+ 0.000000 112   0.00151960
+ 0.000000 113   0.00172596
+ 0.000000 114   0.00000378
+ 0.000000 115  -0.00000307
+ 0.000000 116   0.00000161
+ 0.000000 117   0.00001995
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+ 0.000000 120   0.00000373
+ 0.000000 121  -0.00000026
+ 0.000000 122   0.00000083
+ 0.000000 123   0.00001584
+ 0.000000 124   0.00000375
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+ 0.000000 126   0.00043511
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+ 0.000000 128   0.00038072
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+ 0.000000 135   0.00012970
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+ 0.000000 138   0.00001013
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+ 0.000000 150   0.00013594
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+ 0.000000 153   0.00432087
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+ 0.000000 155   0.00076406
+ 0.000000 156   0.00047582
+ 0.000000 157  -0.00061840
+ 0.000000 158   0.00013297
+ 0.000000 159   0.00043429
+ 0.000000 160  -0.00031881
+ 0.000000 161   0.00017949
+ 0.000000 162   0.00000143
+ 0.000000 163   0.00000107
+ 0.000000 164   0.00000069
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+ 0.000000 1664   0.00000235
+ 0.000000 1665  -0.00000007
+ 0.000000 1666   0.00000007
+ 0.000000 1667   0.00000060
+ 0.000000 1668   0.01138791
+ 0.000000 1669  -0.01134421
+ 0.000000 1670  -0.00300529
+ 0.000000 1671  -0.01134421
+ 0.000000 1672   0.02957593
+ 0.000000 1673   0.00692844
+ 0.000000 1674  -0.00300529
+ 0.000000 1675   0.00692844
+ 0.000000 1676   0.00500111
diff --git a/regtest/basic/rt72/plumed.dat b/regtest/basic/rt72/plumed.dat
index 6ceede97e1..30a0925d05 100644
--- a/regtest/basic/rt72/plumed.dat
+++ b/regtest/basic/rt72/plumed.dat
@@ -283,5 +283,6 @@ LABEL=cmap
 SUM
 ... CONTACTMAP
 
+DUMPDERIVATIVES FILE=deriv ARG=cmap FMT=%12.8f
 PRINT ARG=* FILE=colvar STRIDE=1
 
diff --git a/regtest/drr/rt-divergence/config b/regtest/drr/rt-divergence/config
index 590109f1b4..9bd2686161 100644
--- a/regtest/drr/rt-divergence/config
+++ b/regtest/drr/rt-divergence/config
@@ -1,4 +1,4 @@
 type=plumed
 plumed_needs=boost_serialization
 plumed_modules=drr
-arg="drr_tool --divergence eabf2dpbc.drrstate"
+arg="drr_tool --divergence eabf2dpbc.drrstate --dump-fmt %.6f"
diff --git a/regtest/drr/rt-divergence/eabf2dpbc.abf.div.reference b/regtest/drr/rt-divergence/eabf2dpbc.abf.div.reference
index 1bfa7e4d5b..1afcfe82c8 100644
--- a/regtest/drr/rt-divergence/eabf2dpbc.abf.div.reference
+++ b/regtest/drr/rt-divergence/eabf2dpbc.abf.div.reference
@@ -1,32403 +1,32403 @@
 # 2
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diff --git a/regtest/drr/rt-divergence/eabf2dpbc.czar.div.reference b/regtest/drr/rt-divergence/eabf2dpbc.czar.div.reference
index ef98867a8f..6dfd57aacb 100644
--- a/regtest/drr/rt-divergence/eabf2dpbc.czar.div.reference
+++ b/regtest/drr/rt-divergence/eabf2dpbc.czar.div.reference
@@ -1,32403 +1,32403 @@
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diff --git a/regtest/drr/rt-eabf-zgrid/eabf.UI.count.reference b/regtest/drr/rt-eabf-zgrid/eabf.UI.count.reference
index 2a723bf5e4..04362ad70c 100644
--- a/regtest/drr/rt-eabf-zgrid/eabf.UI.count.reference
+++ b/regtest/drr/rt-eabf-zgrid/eabf.UI.count.reference
@@ -2,34 +2,34 @@
 # -3.14159265358979312 1.25663706143591725 5 0
 # -3.14159265358979312 1.25663706143591725 5 0
 
--2.513274123 -2.513274123 5 
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--1.256637061 -2.513274123 0 
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diff --git a/regtest/drr/rt-eabf-zgrid/eabf.UI.grad.reference b/regtest/drr/rt-eabf-zgrid/eabf.UI.grad.reference
index 95f454f277..0165540a86 100644
--- a/regtest/drr/rt-eabf-zgrid/eabf.UI.grad.reference
+++ b/regtest/drr/rt-eabf-zgrid/eabf.UI.grad.reference
@@ -2,34 +2,34 @@
 # -3.14159265358979312 1.25663706143591725 5 0
 # -3.14159265358979312 1.25663706143591725 5 0
 
--2.513274123 -2.513274123 3430.119937930 674.063968652 
--2.513274123 -1.256637061 0.000000000 0.000000000 
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--2.513274123 2.513274123 37196.061563464 -2040.767775867 
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diff --git a/regtest/drr/rt-eabf-zgrid/eabf.UI.hist.grad.reference b/regtest/drr/rt-eabf-zgrid/eabf.UI.hist.grad.reference
index 07ee4b26f6..dd0037eef3 100644
--- a/regtest/drr/rt-eabf-zgrid/eabf.UI.hist.grad.reference
+++ b/regtest/drr/rt-eabf-zgrid/eabf.UI.hist.grad.reference
@@ -2,69 +2,69 @@
 # -3.14159265358979312 1.25663706143591725 5 0
 # -3.14159265358979312 1.25663706143591725 5 0
 
--2.513274123 -2.513274123 0.000000000 0.000000000 
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--1.256637061 -2.513274123 0.000000000 0.000000000 
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 # 2
 # -3.14159265358979312 1.25663706143591725 5 0
 # -3.14159265358979312 1.25663706143591725 5 0
 
--2.513274123 -2.513274123 3430.119937930 674.063968652 
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--2.513274123 2.513274123 37196.061563464 -2040.767775867 
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--1.256637061 -2.513274123 0.000000000 0.000000000 
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diff --git a/regtest/drr/rt-eabf/eabf.UI.count.reference b/regtest/drr/rt-eabf/eabf.UI.count.reference
index d9ed643ad9..371af4f60e 100644
--- a/regtest/drr/rt-eabf/eabf.UI.count.reference
+++ b/regtest/drr/rt-eabf/eabf.UI.count.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 5 
--2.094395102 -0.000000000 0 
--2.094395102 2.094395102 2 
+-2.094395 -2.094395 5 
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-2.094395102 -2.094395102 2 
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-2.094395102 2.094395102 1 
+2.094395 -2.094395 2 
+2.094395 -0.000000 0 
+2.094395 2.094395 1 
 
 
diff --git a/regtest/drr/rt-eabf/eabf.UI.grad.reference b/regtest/drr/rt-eabf/eabf.UI.grad.reference
index c875c419a9..2e5e9a013d 100644
--- a/regtest/drr/rt-eabf/eabf.UI.grad.reference
+++ b/regtest/drr/rt-eabf/eabf.UI.grad.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 6005.909769503 1204.312217279 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 6005.909770 1204.312217 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
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--0.000000000 2.094395102 0.000000000 0.000000000 
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-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-eabf/eabf.UI.hist.grad.reference b/regtest/drr/rt-eabf/eabf.UI.hist.grad.reference
index b2f972d43f..5f813381da 100644
--- a/regtest/drr/rt-eabf/eabf.UI.hist.grad.reference
+++ b/regtest/drr/rt-eabf/eabf.UI.hist.grad.reference
@@ -2,33 +2,33 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 0.000000000 0.000000000 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 0.000000000 0.000000000 
+-2.094395 -2.094395 0.000000 0.000000 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 0.000000 0.000000 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 0.000000000 0.000000000 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 0.000000000 0.000000000 
+2.094395 -2.094395 0.000000 0.000000 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 0.000000 0.000000 
 
 
 # 2
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 6005.909769503 1204.312217279 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 6005.909770 1204.312217 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-egabf/estimator.UI.count.reference b/regtest/drr/rt-egabf/estimator.UI.count.reference
index d9ed643ad9..371af4f60e 100644
--- a/regtest/drr/rt-egabf/estimator.UI.count.reference
+++ b/regtest/drr/rt-egabf/estimator.UI.count.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 5 
--2.094395102 -0.000000000 0 
--2.094395102 2.094395102 2 
+-2.094395 -2.094395 5 
+-2.094395 -0.000000 0 
+-2.094395 2.094395 2 
 
--0.000000000 -2.094395102 0 
--0.000000000 -0.000000000 0 
--0.000000000 2.094395102 0 
+-0.000000 -2.094395 0 
+-0.000000 -0.000000 0 
+-0.000000 2.094395 0 
 
-2.094395102 -2.094395102 2 
-2.094395102 -0.000000000 0 
-2.094395102 2.094395102 1 
+2.094395 -2.094395 2 
+2.094395 -0.000000 0 
+2.094395 2.094395 1 
 
 
diff --git a/regtest/drr/rt-egabf/estimator.UI.grad.reference b/regtest/drr/rt-egabf/estimator.UI.grad.reference
index 588c666085..f89ac03998 100644
--- a/regtest/drr/rt-egabf/estimator.UI.grad.reference
+++ b/regtest/drr/rt-egabf/estimator.UI.grad.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 7051.036804928 183.039266768 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 7051.036805 183.039267 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-egabf/estimator.UI.hist.grad.reference b/regtest/drr/rt-egabf/estimator.UI.hist.grad.reference
index 103016dc7c..ca393d43f2 100644
--- a/regtest/drr/rt-egabf/estimator.UI.hist.grad.reference
+++ b/regtest/drr/rt-egabf/estimator.UI.hist.grad.reference
@@ -2,33 +2,33 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 0.000000000 0.000000000 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 0.000000000 0.000000000 
+-2.094395 -2.094395 0.000000 0.000000 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 0.000000 0.000000 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 0.000000000 0.000000000 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 0.000000000 0.000000000 
+2.094395 -2.094395 0.000000 0.000000 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 0.000000 0.000000 
 
 
 # 2
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 7051.036804928 183.039266768 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 7051.036805 183.039267 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.count.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.count.reference
index fc3c53347d..77556aef01 100644
--- a/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.count.reference
+++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.count.reference
@@ -1,11 +1,11 @@
 # 1
 # -1.00000000000000000 1.00000000000000000 7 0
 
--0.500000000 0 
-0.500000000 0 
-1.500000000 4 
-2.500000000 0 
-3.500000000 0 
-4.500000000 0 
-5.500000000 0 
+-0.500000 0 
+0.500000 0 
+1.500000 4 
+2.500000 0 
+3.500000 0 
+4.500000 0 
+5.500000 0 
 
diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.grad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.grad.reference
index e3ea6a45cb..699e37c03c 100644
--- a/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.grad.reference
+++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.grad.reference
@@ -1,11 +1,11 @@
 # 1
 # -1.00000000000000000 1.00000000000000000 7 0
 
--0.500000000 0.000000000 
-0.500000000 0.000000000 
-1.500000000 53.438807842 
-2.500000000 0.000000000 
-3.500000000 0.000000000 
-4.500000000 0.000000000 
-5.500000000 0.000000000 
+-0.500000 0.000000 
+0.500000 0.000000 
+1.500000 53.438808 
+2.500000 0.000000 
+3.500000 0.000000 
+4.500000 0.000000 
+5.500000 0.000000 
 
diff --git a/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.hist.grad.reference b/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.hist.grad.reference
index 9e85e2343e..4e2482e501 100644
--- a/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.hist.grad.reference
+++ b/regtest/drr/rt-mergehistoryfiles/eabf_dist.UI.hist.grad.reference
@@ -1,33 +1,33 @@
 # 1
 # -1.00000000000000000 1.00000000000000000 7 0
 
--0.500000000 0.000000000 
-0.500000000 0.000000000 
-1.500000000 0.000000000 
-2.500000000 0.000000000 
-3.500000000 0.000000000 
-4.500000000 0.000000000 
-5.500000000 0.000000000 
+-0.500000 0.000000 
+0.500000 0.000000 
+1.500000 0.000000 
+2.500000 0.000000 
+3.500000 0.000000 
+4.500000 0.000000 
+5.500000 0.000000 
 
 # 1
 # -1.00000000000000000 1.00000000000000000 7 0
 
--0.500000000 0.000000000 
-0.500000000 0.000000000 
-1.500000000 692.508883276 
-2.500000000 0.000000000 
-3.500000000 0.000000000 
-4.500000000 0.000000000 
-5.500000000 0.000000000 
+-0.500000 0.000000 
+0.500000 0.000000 
+1.500000 692.508883 
+2.500000 0.000000 
+3.500000 0.000000 
+4.500000 0.000000 
+5.500000 0.000000 
 
 # 1
 # -1.00000000000000000 1.00000000000000000 7 0
 
--0.500000000 0.000000000 
-0.500000000 0.000000000 
-1.500000000 53.438807842 
-2.500000000 0.000000000 
-3.500000000 0.000000000 
-4.500000000 0.000000000 
-5.500000000 0.000000000 
+-0.500000 0.000000 
+0.500000 0.000000 
+1.500000 53.438808 
+2.500000 0.000000 
+3.500000 0.000000 
+4.500000 0.000000 
+5.500000 0.000000 
 
diff --git a/regtest/drr/rt-multirep/eabf.0.UI.count.reference b/regtest/drr/rt-multirep/eabf.0.UI.count.reference
index d9ed643ad9..371af4f60e 100644
--- a/regtest/drr/rt-multirep/eabf.0.UI.count.reference
+++ b/regtest/drr/rt-multirep/eabf.0.UI.count.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 5 
--2.094395102 -0.000000000 0 
--2.094395102 2.094395102 2 
+-2.094395 -2.094395 5 
+-2.094395 -0.000000 0 
+-2.094395 2.094395 2 
 
--0.000000000 -2.094395102 0 
--0.000000000 -0.000000000 0 
--0.000000000 2.094395102 0 
+-0.000000 -2.094395 0 
+-0.000000 -0.000000 0 
+-0.000000 2.094395 0 
 
-2.094395102 -2.094395102 2 
-2.094395102 -0.000000000 0 
-2.094395102 2.094395102 1 
+2.094395 -2.094395 2 
+2.094395 -0.000000 0 
+2.094395 2.094395 1 
 
 
diff --git a/regtest/drr/rt-multirep/eabf.0.UI.grad.reference b/regtest/drr/rt-multirep/eabf.0.UI.grad.reference
index c875c419a9..2e5e9a013d 100644
--- a/regtest/drr/rt-multirep/eabf.0.UI.grad.reference
+++ b/regtest/drr/rt-multirep/eabf.0.UI.grad.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 6005.909769503 1204.312217279 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 6005.909770 1204.312217 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-multirep/eabf.0.UI.hist.grad.reference b/regtest/drr/rt-multirep/eabf.0.UI.hist.grad.reference
index b2f972d43f..5f813381da 100644
--- a/regtest/drr/rt-multirep/eabf.0.UI.hist.grad.reference
+++ b/regtest/drr/rt-multirep/eabf.0.UI.hist.grad.reference
@@ -2,33 +2,33 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 0.000000000 0.000000000 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 0.000000000 0.000000000 
+-2.094395 -2.094395 0.000000 0.000000 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 0.000000 0.000000 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 0.000000000 0.000000000 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 0.000000000 0.000000000 
+2.094395 -2.094395 0.000000 0.000000 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 0.000000 0.000000 
 
 
 # 2
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 6005.909769503 1204.312217279 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 6005.909770 1204.312217 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-multirep/eabf.1.UI.count.reference b/regtest/drr/rt-multirep/eabf.1.UI.count.reference
index d9ed643ad9..371af4f60e 100644
--- a/regtest/drr/rt-multirep/eabf.1.UI.count.reference
+++ b/regtest/drr/rt-multirep/eabf.1.UI.count.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 5 
--2.094395102 -0.000000000 0 
--2.094395102 2.094395102 2 
+-2.094395 -2.094395 5 
+-2.094395 -0.000000 0 
+-2.094395 2.094395 2 
 
--0.000000000 -2.094395102 0 
--0.000000000 -0.000000000 0 
--0.000000000 2.094395102 0 
+-0.000000 -2.094395 0 
+-0.000000 -0.000000 0 
+-0.000000 2.094395 0 
 
-2.094395102 -2.094395102 2 
-2.094395102 -0.000000000 0 
-2.094395102 2.094395102 1 
+2.094395 -2.094395 2 
+2.094395 -0.000000 0 
+2.094395 2.094395 1 
 
 
diff --git a/regtest/drr/rt-multirep/eabf.1.UI.grad.reference b/regtest/drr/rt-multirep/eabf.1.UI.grad.reference
index c875c419a9..2e5e9a013d 100644
--- a/regtest/drr/rt-multirep/eabf.1.UI.grad.reference
+++ b/regtest/drr/rt-multirep/eabf.1.UI.grad.reference
@@ -2,16 +2,16 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 6005.909769503 1204.312217279 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 6005.909770 1204.312217 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-multirep/eabf.1.UI.hist.grad.reference b/regtest/drr/rt-multirep/eabf.1.UI.hist.grad.reference
index b2f972d43f..5f813381da 100644
--- a/regtest/drr/rt-multirep/eabf.1.UI.hist.grad.reference
+++ b/regtest/drr/rt-multirep/eabf.1.UI.hist.grad.reference
@@ -2,33 +2,33 @@
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 0.000000000 0.000000000 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 0.000000000 0.000000000 
+-2.094395 -2.094395 0.000000 0.000000 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 0.000000 0.000000 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 0.000000000 0.000000000 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 0.000000000 0.000000000 
+2.094395 -2.094395 0.000000 0.000000 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 0.000000 0.000000 
 
 
 # 2
 # -3.14159265358979312 2.09439510239319526 3 0
 # -3.14159265358979312 2.09439510239319526 3 0
 
--2.094395102 -2.094395102 6005.909769503 1204.312217279 
--2.094395102 -0.000000000 0.000000000 0.000000000 
--2.094395102 2.094395102 63365.927409950 -3606.425683716 
+-2.094395 -2.094395 6005.909770 1204.312217 
+-2.094395 -0.000000 0.000000 0.000000 
+-2.094395 2.094395 63365.927410 -3606.425684 
 
--0.000000000 -2.094395102 0.000000000 0.000000000 
--0.000000000 -0.000000000 0.000000000 0.000000000 
--0.000000000 2.094395102 0.000000000 0.000000000 
+-0.000000 -2.094395 0.000000 0.000000 
+-0.000000 -0.000000 0.000000 0.000000 
+-0.000000 2.094395 0.000000 0.000000 
 
-2.094395102 -2.094395102 -2949.373260974 14783.423908761 
-2.094395102 -0.000000000 0.000000000 0.000000000 
-2.094395102 2.094395102 1.190958968 1.190958968 
+2.094395 -2.094395 -2949.373261 14783.423909 
+2.094395 -0.000000 0.000000 0.000000 
+2.094395 2.094395 1.190959 1.190959 
 
 
diff --git a/regtest/drr/rt-noczar/eabf_dist.UI.count.reference b/regtest/drr/rt-noczar/eabf_dist.UI.count.reference
index fc3c53347d..77556aef01 100644
--- a/regtest/drr/rt-noczar/eabf_dist.UI.count.reference
+++ b/regtest/drr/rt-noczar/eabf_dist.UI.count.reference
@@ -1,11 +1,11 @@
 # 1
 # -1.00000000000000000 1.00000000000000000 7 0
 
--0.500000000 0 
-0.500000000 0 
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diff --git a/regtest/drr/rt-noczar/eabf_dist.UI.grad.reference b/regtest/drr/rt-noczar/eabf_dist.UI.grad.reference
index e3ea6a45cb..699e37c03c 100644
--- a/regtest/drr/rt-noczar/eabf_dist.UI.grad.reference
+++ b/regtest/drr/rt-noczar/eabf_dist.UI.grad.reference
@@ -1,11 +1,11 @@
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diff --git a/regtest/drr/rt-noczar/eabf_dist.UI.hist.grad.reference b/regtest/drr/rt-noczar/eabf_dist.UI.hist.grad.reference
index 9e85e2343e..4e2482e501 100644
--- a/regtest/drr/rt-noczar/eabf_dist.UI.hist.grad.reference
+++ b/regtest/drr/rt-noczar/eabf_dist.UI.hist.grad.reference
@@ -1,33 +1,33 @@
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 # 1
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diff --git a/regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference b/regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference
index fc3c53347d..77556aef01 100644
--- a/regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference
+++ b/regtest/drr/rt-pmf1d/eabf_dist.UI.count.reference
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diff --git a/regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference b/regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference
index e3ea6a45cb..699e37c03c 100644
--- a/regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference
+++ b/regtest/drr/rt-pmf1d/eabf_dist.UI.grad.reference
@@ -1,11 +1,11 @@
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diff --git a/regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference b/regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference
index 9e85e2343e..4e2482e501 100644
--- a/regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference
+++ b/regtest/drr/rt-pmf1d/eabf_dist.UI.hist.grad.reference
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diff --git a/regtest/drr/rt-restart/eabf.UI.count.reference b/regtest/drr/rt-restart/eabf.UI.count.reference
index 531bd1caae..bc465c8d18 100644
--- a/regtest/drr/rt-restart/eabf.UI.count.reference
+++ b/regtest/drr/rt-restart/eabf.UI.count.reference
@@ -2,16 +2,16 @@
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diff --git a/regtest/drr/rt-restart/eabf.UI.grad.reference b/regtest/drr/rt-restart/eabf.UI.grad.reference
index 069503acc4..323ebff6d0 100644
--- a/regtest/drr/rt-restart/eabf.UI.grad.reference
+++ b/regtest/drr/rt-restart/eabf.UI.grad.reference
@@ -2,16 +2,16 @@
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 # -3.14159265358979312 2.09439510239319526 3 0
 
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diff --git a/regtest/drr/rt-restart/eabf.UI.hist.grad.reference b/regtest/drr/rt-restart/eabf.UI.hist.grad.reference
index bbfd555de4..043f25efba 100644
--- a/regtest/drr/rt-restart/eabf.UI.hist.grad.reference
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diff --git a/regtest/drr/rt-restart/eabf_r.UI.grad b/regtest/drr/rt-restart/eabf_r.UI.grad
index c875c419a9..2e5e9a013d 100644
--- a/regtest/drr/rt-restart/eabf_r.UI.grad
+++ b/regtest/drr/rt-restart/eabf_r.UI.grad
@@ -2,16 +2,16 @@
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diff --git a/regtest/drr/rt-restart/plumed.dat b/regtest/drr/rt-restart/plumed.dat
index f632421407..d138fb9f79 100644
--- a/regtest/drr/rt-restart/plumed.dat
+++ b/regtest/drr/rt-restart/plumed.dat
@@ -1,5 +1,5 @@
 RESTART
 TORSION ATOMS=2,5,6,7  LABEL=t1
 TORSION ATOMS=5,6,7,9  LABEL=t2
-eabf: DRR ARG=t1,t2 GRID_MIN=-pi,-pi GRID_MAX=pi,pi GRID_BIN=3,3 OUTPUTFREQ=10 FRICTION=2.0,2.0 TAU=0.1,0.1 FULLSAMPLES=2 TEMP=300 UI DRR_RFILE=eabf UIRESTARTPREFIX=eabf_r
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 PRINT ARG=t1,t2,eabf.t1_fict,eabf.t2_fict,eabf.t1_biasforce,eabf.t2_biasforce STRIDE=1 FILE=colvar FMT=%8.4f
diff --git a/regtest/isdb/rt-caliber/allforce.0.reference b/regtest/isdb/rt-caliber/allforce.0.reference
index 9a9375a97d..34fffa9d8a 100644
--- a/regtest/isdb/rt-caliber/allforce.0.reference
+++ b/regtest/isdb/rt-caliber/allforce.0.reference
@@ -1,5 +1,5 @@
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-X -0.365 -0.370 -1.027
+X -0.183 -0.185 -0.514
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X -0.155 -0.237 -0.099
-X -0.004 -0.017 -0.006
-X -30.685 6.967 -29.487
-X -24.387 -25.289 -15.029
+X -0.077 -0.119 -0.050
+X -0.002 -0.009 -0.003
+X -15.342 3.483 -14.743
+X -12.193 -12.645 -7.515
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X -7.996 -9.758 0.959
-X -0.000 -0.001 -0.000
+X -3.998 -4.879 0.480
+X -0.000 -0.000 -0.000
 X 0.000 0.000 0.000
-X -0.007 -0.001 0.005
+X -0.003 -0.001 0.002
 X 0.000 0.000 0.000
-X -0.119 -0.347 -0.020
-X -0.003 -0.003 0.001
-X -0.003 -0.006 0.002
+X -0.059 -0.173 -0.010
+X -0.001 -0.001 0.000
+X -0.001 -0.003 0.001
 X 0.000 0.000 0.000
-X -0.155 -0.158 -0.006
+X -0.077 -0.079 -0.003
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X -0.000 -0.000 -0.000
 132
--56.709 -48.655 -48.400
-X 0.029 0.036 0.003
-X 0.023 0.111 0.039
+-28.355 -24.328 -24.200
+X 0.015 0.018 0.002
+X 0.011 0.056 0.020
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X 0.469 0.909 0.345
+X 0.235 0.455 0.172
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X 19.832 21.256 17.808
-X 0.249 0.092 0.073
-X 0.016 0.005 0.013
+X 9.916 10.628 8.904
+X 0.124 0.046 0.037
+X 0.008 0.003 0.006
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X 0.775 0.391 0.471
+X 0.388 0.196 0.235
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X -0.000 -0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X 0.806 1.391 0.413
-X 29.337 77.994 2.147
-X -0.156 0.361 0.072
+X 0.403 0.695 0.207
+X 14.669 38.997 1.073
+X -0.078 0.181 0.036
 X 0.000 0.000 0.000
-X 0.125 0.679 0.215
+X 0.063 0.339 0.108
 X -0.000 0.000 0.000
 X 0.000 0.000 0.000
-X 10.362 8.045 9.203
+X 5.181 4.022 4.602
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X 60.638 34.357 -7.586
+X 30.319 17.179 -3.793
 X 0.000 0.000 0.000
 X 0.000 0.000 -0.000
-X 70.438 -24.193 15.012
+X 35.219 -12.097 7.506
 X 0.000 0.000 0.000
-X 0.066 -0.010 0.050
+X 0.033 -0.005 0.025
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X 0.082 -0.061 0.014
-X 0.001 0.000 0.000
-X 0.011 0.010 0.003
-X 9.778 -3.619 1.617
-X 0.002 0.002 0.002
-X 9.206 0.309 1.924
+X 0.041 -0.031 0.007
 X 0.000 0.000 0.000
-X 0.000 0.002 0.001
-X 17.741 -0.483 12.404
+X 0.006 0.005 0.002
+X 4.889 -1.809 0.808
+X 0.001 0.001 0.001
+X 4.603 0.155 0.962
 X 0.000 0.000 0.000
+X 0.000 0.001 0.000
+X 8.871 -0.242 6.202
 X 0.000 0.000 0.000
-X 19.081 -6.064 104.414
-X 14.922 -12.442 2.462
-X -0.001 -0.004 0.005
 X 0.000 0.000 0.000
-X 0.029 -0.034 0.033
+X 9.540 -3.032 52.207
+X 7.461 -6.221 1.231
+X -0.001 -0.002 0.002
 X 0.000 0.000 0.000
+X 0.014 -0.017 0.017
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
@@ -67074,8 +67073,9 @@ X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X -8.320 4.759 -98.376
-X -0.000 -0.002 -0.001
+X 0.000 0.000 0.000
+X -4.160 2.379 -49.188
+X -0.000 -0.001 -0.001
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
@@ -67083,51 +67083,51 @@ X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X -10.209 1.452 -6.005
-X -0.042 0.033 -0.045
+X -5.104 0.726 -3.003
+X -0.021 0.016 -0.022
 X 0.000 0.000 0.000
-X -32.596 12.764 -14.366
-X -0.356 0.083 -0.368
+X -16.298 6.382 -7.183
+X -0.178 0.041 -0.184
 X 0.000 0.000 0.000
-X -0.250 -0.107 -0.186
+X -0.125 -0.053 -0.093
 X 0.000 0.000 0.000
-X -0.080 0.014 -0.107
+X -0.040 0.007 -0.053
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 -0.000 -0.000
 X -0.000 0.000 -0.000
-X -2.291 4.634 -4.105
+X -1.146 2.317 -2.052
 X 0.000 0.000 0.000
-X -0.082 0.061 -0.014
-X -9.206 -0.309 -1.924
-X -9.778 3.619 -1.617
-X -6.183 -2.997 -4.762
-X -1.581 0.351 -1.339
+X -0.041 0.031 -0.007
+X -4.603 -0.155 -0.962
+X -4.889 1.809 -0.808
+X -3.092 -1.498 -2.381
+X -0.790 0.175 -0.670
 X 0.000 0.000 0.000
-X -117.424 -15.258 7.544
-X -11.535 -4.113 -13.517
-X -1.978 -1.333 -1.080
-X -0.001 -0.000 0.000
+X -58.712 -7.629 3.772
+X -5.767 -2.056 -6.759
+X -0.989 -0.667 -0.540
+X -0.000 -0.000 0.000
 X 0.000 0.000 0.000
-X -0.174 -0.395 -0.817
+X -0.087 -0.197 -0.409
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X -0.831 -1.398 -0.427
-X -0.125 -0.679 -0.215
-X -37.894 -77.360 -10.343
-X -11.145 -20.753 -9.458
+X -0.415 -0.699 -0.214
+X -0.063 -0.339 -0.108
+X -18.947 -38.680 -5.171
+X -5.572 -10.376 -4.729
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
-X -1.415 -1.905 0.086
-X -0.001 -0.002 -0.002
+X -0.708 -0.953 0.043
+X -0.001 -0.001 -0.001
 X 0.000 0.000 0.000
-X -0.294 -0.105 0.306
+X -0.147 -0.052 0.153
 X 0.000 0.000 0.000
-X -0.033 -0.059 -0.020
-X -0.001 -0.001 0.000
-X -0.007 -0.010 0.002
+X -0.016 -0.030 -0.010
+X -0.001 -0.000 0.000
+X -0.003 -0.005 0.001
 X 0.000 0.000 0.000
-X -0.027 -0.026 -0.001
+X -0.014 -0.013 -0.001
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
 X 0.000 0.000 0.000
diff --git a/regtest/isdb/rt-cs2backbone-mi/config b/regtest/isdb/rt-cs2backbone-mi/config
index d6b1446285..7b9817d53f 100644
--- a/regtest/isdb/rt-cs2backbone-mi/config
+++ b/regtest/isdb/rt-cs2backbone-mi/config
@@ -1,4 +1,3 @@
-plumed_needs=cregex
 mpiprocs=4
 type=driver
 arg="--plumed plumed.dat --mf_pdb traj.pdb --multi 2 --dump-forces atom_forces"
diff --git a/regtest/isdb/rt-cs2backbone-mpi/config b/regtest/isdb/rt-cs2backbone-mpi/config
index d6b1446285..7b9817d53f 100644
--- a/regtest/isdb/rt-cs2backbone-mpi/config
+++ b/regtest/isdb/rt-cs2backbone-mpi/config
@@ -1,4 +1,3 @@
-plumed_needs=cregex
 mpiprocs=4
 type=driver
 arg="--plumed plumed.dat --mf_pdb traj.pdb --multi 2 --dump-forces atom_forces"
diff --git a/regtest/isdb/rt-cs2backbone/config b/regtest/isdb/rt-cs2backbone/config
index f94eb1b1e1..05250075c5 100644
--- a/regtest/isdb/rt-cs2backbone/config
+++ b/regtest/isdb/rt-cs2backbone/config
@@ -1,3 +1,2 @@
-plumed_needs="cregex"
 type=driver
 arg="--plumed plumed.dat --mf_pdb traj.pdb --dump-forces atom_forces"
diff --git a/regtest/isdb/rt-jcouplings-mi/config b/regtest/isdb/rt-jcouplings-mi/config
index ecf9c90e84..bf6f932c83 100644
--- a/regtest/isdb/rt-jcouplings-mi/config
+++ b/regtest/isdb/rt-jcouplings-mi/config
@@ -1,4 +1,3 @@
-plumed_needs="cregex"
 type=driver
 # this is to test a different name
 arg="--plumed plumed.dat --trajectory-stride 2 --timestep 0.002 --mf_xtc trajectory.xtc --dump-forces atom_forces --dump-forces-fmt=%7.3f"
diff --git a/regtest/isdb/rt-jcouplings/config b/regtest/isdb/rt-jcouplings/config
index bfc46cccd4..ed47ea1cf4 100644
--- a/regtest/isdb/rt-jcouplings/config
+++ b/regtest/isdb/rt-jcouplings/config
@@ -1,4 +1,3 @@
-plumed_needs="cregex"
 type=driver
 # this is to test a different name
 arg="--plumed plumed.dat --mf_pdb peptide.pdb"
diff --git a/regtest/isdb/rt-noe-mpi/config b/regtest/isdb/rt-noe-mpi/config
index 935c17a38d..0c163ae82f 100644
--- a/regtest/isdb/rt-noe-mpi/config
+++ b/regtest/isdb/rt-noe-mpi/config
@@ -1,4 +1,3 @@
-plumed_needs=cregex
 mpiprocs=2
 type=driver
 arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz --multi 2"
diff --git a/regtest/isdb/rt-sans/Makefile b/regtest/isdb/rt-sans/Makefile
new file mode 100644
index 0000000000..3703b27cea
--- /dev/null
+++ b/regtest/isdb/rt-sans/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/isdb/rt-sans/colvar.reference b/regtest/isdb/rt-sans/colvar.reference
new file mode 100644
index 0000000000..e9470530df
--- /dev/null
+++ b/regtest/isdb/rt-sans/colvar.reference
@@ -0,0 +1,2 @@
+#! FIELDS time sans.q-0 sans.q-1 sans.q-2 sans.q-3 sans.q-4 sans.q-5 sans.q-6 sans.q-7 sans.q-8 sans.q-9 sans.q-10 sans.q-11 sans.q-12 sans.q-13 sans.q-14 sans.exp-0 sans.exp-1 sans.exp-2 sans.exp-3 sans.exp-4 sans.exp-5 sans.exp-6 sans.exp-7 sans.exp-8 sans.exp-9 sans.exp-10 sans.exp-11 sans.exp-12 sans.exp-13 sans.exp-14
+ 0.000000 0.987712 0.972288 0.957710 0.911071 0.850477 0.778757 0.698772 0.528043 0.442987 0.366106 0.293353 0.232892 0.178651 0.133932 0.058760 0.567780 0.538400 0.637740 0.570090 0.544870 0.473150 0.398940 0.296550 0.263370 0.212490 0.161590 0.133300 0.095560 0.054072 0.029263
diff --git a/regtest/isdb/rt-sans/config b/regtest/isdb/rt-sans/config
new file mode 100644
index 0000000000..18791ede53
--- /dev/null
+++ b/regtest/isdb/rt-sans/config
@@ -0,0 +1,3 @@
+mpiprocs=4
+type=driver
+arg="--plumed plumed.dat --timestep 0.005 --mf_pdb template.pdb"
diff --git a/regtest/isdb/rt-sans/forces.reference b/regtest/isdb/rt-sans/forces.reference
new file mode 100644
index 0000000000..64f6bde374
--- /dev/null
+++ b/regtest/isdb/rt-sans/forces.reference
@@ -0,0 +1,820 @@
+#! FIELDS time parameter sans.q-0 sans.q-1 sans.q-2 sans.q-3 sans.q-4 sans.q-5 sans.q-6 sans.q-7 sans.q-8 sans.q-9 sans.q-10 sans.q-11 sans.q-12 sans.q-13 sans.q-14
+ 0.000000 0 0.0001 0.0002 0.0003 0.0006 0.0010 0.0014 0.0018 0.0023 0.0025 0.0025 0.0024 0.0022 0.0020 0.0017 0.0010
+ 0.000000 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.000000 2 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0005 -0.0006 -0.0006 -0.0006 -0.0006 -0.0005 -0.0005 -0.0004
+ 0.000000 3 0.0000 0.0001 0.0001 0.0002 0.0004 0.0005 0.0007 0.0009 0.0010 0.0010 0.0010 0.0009 0.0008 0.0007 0.0004
+ 0.000000 4 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001
+ 0.000000 5 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0003 -0.0005 -0.0005 -0.0005 -0.0005 -0.0005 -0.0005 -0.0004 -0.0003
+ 0.000000 6 0.0000 0.0001 0.0001 0.0003 0.0005 0.0007 0.0009 0.0013 0.0015 0.0015 0.0015 0.0015 0.0014 0.0012 0.0009
+ 0.000000 7 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001
+ 0.000000 8 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0005 -0.0008 -0.0008 -0.0009 -0.0009 -0.0009 -0.0009 -0.0009 -0.0007
+ 0.000000 9 0.0000 0.0001 0.0001 0.0003 0.0005 0.0007 0.0009 0.0013 0.0015 0.0015 0.0016 0.0015 0.0015 0.0013 0.0010
+ 0.000000 10 0.0000 0.0000 0.0000 0.0001 0.0001 0.0002 0.0002 0.0003 0.0003 0.0004 0.0004 0.0003 0.0003 0.0003 0.0002
+ 0.000000 11 -0.0000 -0.0000 -0.0000 -0.0001 -0.0002 -0.0002 -0.0003 -0.0004 -0.0005 -0.0005 -0.0006 -0.0006 -0.0006 -0.0005 -0.0005
+ 0.000000 12 0.0000 0.0001 0.0002 0.0004 0.0006 0.0009 0.0011 0.0015 0.0017 0.0017 0.0017 0.0016 0.0015 0.0014 0.0009
+ 0.000000 13 0.0000 0.0001 0.0001 0.0002 0.0003 0.0004 0.0005 0.0007 0.0008 0.0008 0.0008 0.0008 0.0007 0.0006 0.0004
+ 0.000000 14 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0003 -0.0003 -0.0003 -0.0003 -0.0002
+ 0.000000 15 -0.0000 -0.0001 -0.0001 -0.0003 -0.0004 -0.0006 -0.0008 -0.0010 -0.0011 -0.0011 -0.0011 -0.0010 -0.0009 -0.0008 -0.0004
+ 0.000000 16 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0006 -0.0006 -0.0006 -0.0006 -0.0005 -0.0005 -0.0003
+ 0.000000 17 -0.0001 -0.0001 -0.0002 -0.0004 -0.0007 -0.0011 -0.0014 -0.0020 -0.0022 -0.0023 -0.0024 -0.0023 -0.0022 -0.0020 -0.0015
+ 0.000000 18 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0006 -0.0007 -0.0006 -0.0006 -0.0005 -0.0005 -0.0003
+ 0.000000 19 -0.0000 -0.0000 -0.0000 -0.0001 -0.0002 -0.0002 -0.0003 -0.0004 -0.0004 -0.0005 -0.0005 -0.0004 -0.0004 -0.0004 -0.0002
+ 0.000000 20 -0.0000 -0.0000 -0.0001 -0.0002 -0.0003 -0.0004 -0.0005 -0.0007 -0.0008 -0.0008 -0.0008 -0.0008 -0.0008 -0.0007 -0.0006
+ 0.000000 21 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0005 -0.0006 -0.0009 -0.0010 -0.0010 -0.0011 -0.0010 -0.0010 -0.0009 -0.0006
+ 0.000000 22 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0007 -0.0007 -0.0008 -0.0008 -0.0007 -0.0007 -0.0005
+ 0.000000 23 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0008 -0.0009 -0.0010 -0.0011 -0.0011 -0.0011 -0.0011 -0.0009
+ 0.000000 24 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0005 -0.0008 -0.0009 -0.0009 -0.0010 -0.0010 -0.0009 -0.0009 -0.0006
+ 0.000000 25 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0003 -0.0003 -0.0002
+ 0.000000 26 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0005 -0.0007 -0.0008 -0.0009 -0.0010 -0.0010 -0.0010 -0.0010 -0.0009
+ 0.000000 27 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0005 -0.0005 -0.0005 -0.0005 -0.0005 -0.0005 -0.0004
+ 0.000000 28 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001
+ 0.000000 29 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0007 -0.0007 -0.0008 -0.0009 -0.0009 -0.0009 -0.0008
+ 0.000000 30 -0.0000 -0.0001 -0.0001 -0.0002 -0.0004 -0.0006 -0.0007 -0.0010 -0.0010 -0.0010 -0.0010 -0.0009 -0.0009 -0.0007 -0.0005
+ 0.000000 31 0.0001 0.0002 0.0003 0.0005 0.0009 0.0013 0.0016 0.0022 0.0023 0.0024 0.0023 0.0022 0.0019 0.0017 0.0010
+ 0.000000 32 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0003 -0.0003 -0.0003 -0.0002 -0.0001
+ 0.000000 33 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0006 -0.0006 -0.0006 -0.0006 -0.0005 -0.0005 -0.0003
+ 0.000000 34 0.0000 0.0001 0.0001 0.0002 0.0003 0.0005 0.0006 0.0008 0.0009 0.0009 0.0009 0.0009 0.0008 0.0007 0.0005
+ 0.000000 35 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0000
+ 0.000000 36 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0005 -0.0007 -0.0009 -0.0010 -0.0011 -0.0011 -0.0010 -0.0010 -0.0009 -0.0006
+ 0.000000 37 0.0000 0.0001 0.0001 0.0003 0.0004 0.0006 0.0008 0.0012 0.0013 0.0014 0.0014 0.0014 0.0013 0.0012 0.0009
+ 0.000000 38 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0002 0.0002 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002
+ 0.000000 39 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0008 -0.0009 -0.0010 -0.0010 -0.0010 -0.0010 -0.0009 -0.0007
+ 0.000000 40 0.0000 0.0001 0.0001 0.0002 0.0003 0.0004 0.0006 0.0008 0.0009 0.0010 0.0011 0.0011 0.0011 0.0010 0.0008
+ 0.000000 41 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0002 0.0002 0.0002 0.0003 0.0003 0.0003 0.0003 0.0003
+ 0.000000 42 -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0006 -0.0007 -0.0008 -0.0008 -0.0008 -0.0008 -0.0008 -0.0006
+ 0.000000 43 0.0000 0.0000 0.0001 0.0001 0.0002 0.0003 0.0004 0.0005 0.0006 0.0007 0.0007 0.0007 0.0007 0.0007 0.0006
+ 0.000000 44 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 0.0002
+ 0.000000 45 0.0001 0.0002 0.0003 0.0006 0.0010 0.0014 0.0017 0.0020 0.0020 0.0019 0.0016 0.0013 0.0010 0.0007 0.0001
+ 0.000000 46 0.0001 0.0001 0.0002 0.0004 0.0006 0.0008 0.0010 0.0012 0.0012 0.0011 0.0010 0.0008 0.0006 0.0004 0.0001
+ 0.000000 47 0.0000 0.0001 0.0001 0.0002 0.0004 0.0005 0.0006 0.0008 0.0008 0.0008 0.0007 0.0006 0.0005 0.0004 0.0002
+ 0.000000 48 0.0000 0.0001 0.0001 0.0003 0.0004 0.0006 0.0007 0.0009 0.0010 0.0009 0.0008 0.0007 0.0006 0.0005 0.0002
+ 0.000000 49 0.0000 0.0001 0.0001 0.0002 0.0003 0.0003 0.0004 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0003 0.0001
+ 0.000000 50 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001
+ 0.000000 51 0.0001 0.0001 0.0002 0.0004 0.0006 0.0008 0.0011 0.0014 0.0015 0.0015 0.0014 0.0013 0.0012 0.0010 0.0006
+ 0.000000 52 0.0000 0.0001 0.0001 0.0003 0.0004 0.0006 0.0008 0.0010 0.0011 0.0011 0.0010 0.0010 0.0008 0.0007 0.0004
+ 0.000000 53 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001
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diff --git a/regtest/isdb/rt-sans/plumed.dat b/regtest/isdb/rt-sans/plumed.dat
new file mode 100644
index 0000000000..32d7947544
--- /dev/null
+++ b/regtest/isdb/rt-sans/plumed.dat
@@ -0,0 +1,42 @@
+MOLINFO STRUCTURE=template.pdb
+
+# SANS
+SANS ...
+
+	LABEL=sans
+	ATOMS=1-270
+	N=11
+
+	# Read parameters from file	
+	PARAMETERSFILE=scatlens.plumed
+
+  QVALUE1=0.0110113 EXPINT1=0.56778   SIGMARES1=0.001
+  QVALUE2=0.0169278 EXPINT2=0.5384    SIGMARES2=0.001
+  QVALUE3=0.0209899 EXPINT3=0.63774   SIGMARES3=0.002
+  QVALUE4=0.031085  EXPINT4=0.57009   SIGMARES4=0.002
+  QVALUE5=0.040975  EXPINT5=0.54487   SIGMARES5=0.003
+  QVALUE6=0.050954  EXPINT6=0.47315   SIGMARES6=0.003
+  QVALUE7=0.060951  EXPINT7=0.39894   SIGMARES7=0.003
+  QVALUE8=0.080938  EXPINT8=0.29655   SIGMARES8=0.004
+  QVALUE9=0.091069  EXPINT9=0.26337   SIGMARES9=0.005
+  QVALUE10=0.100795 EXPINT10=0.21249  SIGMARES10=0.006
+  QVALUE11=0.110893 EXPINT11=0.16159  SIGMARES11=0.007
+  QVALUE12=0.120377 EXPINT12=0.1333   SIGMARES12=0.008
+  QVALUE13=0.130277 EXPINT13=0.09556  SIGMARES13=0.009
+  QVALUE14=0.140141 EXPINT14=0.054072 SIGMARES14=0.01
+  QVALUE15=0.161951 EXPINT15=0.029263 SIGMARES15=0.01
+
+	# METAINFERENCE
+	# Uncomment the following keywords and adjust parameters to activate METAINFERENCE
+	# DOSCORE NOENSEMBLE SIGMA_MEAN0=0
+	# REGRES_ZERO=500
+	# SIGMA0=5 SIGMA_MIN=0.001 SIGMA_MAX=5.00
+	# NOISETYPE=MGAUSS
+
+... SANS
+
+PRINT ARG=(sans\.q-.*),(sans\.exp-.*) FILE=colvar STRIDE=1
+
+DUMPDERIVATIVES ARG=(sans\.q-.*) FILE=forces FMT=%.4f
+
+ENDPLUMED
diff --git a/regtest/isdb/rt-sans/scatlens.plumed b/regtest/isdb/rt-sans/scatlens.plumed
new file mode 100644
index 0000000000..d9b923578b
--- /dev/null
+++ b/regtest/isdb/rt-sans/scatlens.plumed
@@ -0,0 +1,270 @@
+PARAMETERS1=109.3554
+PARAMETERS2=48.3351
+PARAMETERS3=79.9724
+PARAMETERS4=79.9724
+PARAMETERS5=86.6434
+PARAMETERS6=109.3554
+PARAMETERS7=48.3351
+PARAMETERS8=79.9724
+PARAMETERS9=79.9724
+PARAMETERS10=86.6434
+PARAMETERS11=109.3554
+PARAMETERS12=48.3351
+PARAMETERS13=79.9724
+PARAMETERS14=79.9724
+PARAMETERS15=86.6434
+PARAMETERS16=109.3554
+PARAMETERS17=48.3351
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+PARAMETERS27=48.3351
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+PARAMETERS30=86.6434
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+PARAMETERS32=48.3351
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+PARAMETERS144=79.9724
+PARAMETERS145=86.6434
+PARAMETERS146=109.3554
+PARAMETERS147=48.3351
+PARAMETERS148=79.9724
+PARAMETERS149=79.9724
+PARAMETERS150=86.6434
+PARAMETERS151=109.3554
+PARAMETERS152=48.3351
+PARAMETERS153=79.9724
+PARAMETERS154=79.9724
+PARAMETERS155=86.6434
+PARAMETERS156=109.3554
+PARAMETERS157=48.3351
+PARAMETERS158=79.9724
+PARAMETERS159=79.9724
+PARAMETERS160=86.6434
+PARAMETERS161=109.3554
+PARAMETERS162=48.3351
+PARAMETERS163=79.9724
+PARAMETERS164=79.9724
+PARAMETERS165=86.6434
+PARAMETERS166=109.3554
+PARAMETERS167=48.3351
+PARAMETERS168=79.9724
+PARAMETERS169=79.9724
+PARAMETERS170=86.6434
+PARAMETERS171=109.3554
+PARAMETERS172=48.3351
+PARAMETERS173=79.9724
+PARAMETERS174=79.9724
+PARAMETERS175=86.6434
+PARAMETERS176=109.3554
+PARAMETERS177=48.3351
+PARAMETERS178=79.9724
+PARAMETERS179=79.9724
+PARAMETERS180=86.6434
+PARAMETERS181=109.3554
+PARAMETERS182=48.3351
+PARAMETERS183=79.9724
+PARAMETERS184=79.9724
+PARAMETERS185=86.6434
+PARAMETERS186=109.3554
+PARAMETERS187=48.3351
+PARAMETERS188=79.9724
+PARAMETERS189=79.9724
+PARAMETERS190=86.6434
+PARAMETERS191=109.3554
+PARAMETERS192=48.3351
+PARAMETERS193=79.9724
+PARAMETERS194=79.9724
+PARAMETERS195=86.6434
+PARAMETERS196=109.3554
+PARAMETERS197=48.3351
+PARAMETERS198=79.9724
+PARAMETERS199=79.9724
+PARAMETERS200=86.6434
+PARAMETERS201=109.3554
+PARAMETERS202=48.3351
+PARAMETERS203=79.9724
+PARAMETERS204=79.9724
+PARAMETERS205=86.6434
+PARAMETERS206=109.3554
+PARAMETERS207=48.3351
+PARAMETERS208=79.9724
+PARAMETERS209=79.9724
+PARAMETERS210=86.6434
+PARAMETERS211=109.3554
+PARAMETERS212=48.3351
+PARAMETERS213=79.9724
+PARAMETERS214=79.9724
+PARAMETERS215=86.6434
+PARAMETERS216=109.3554
+PARAMETERS217=48.3351
+PARAMETERS218=79.9724
+PARAMETERS219=79.9724
+PARAMETERS220=86.6434
+PARAMETERS221=109.3554
+PARAMETERS222=48.3351
+PARAMETERS223=79.9724
+PARAMETERS224=79.9724
+PARAMETERS225=86.6434
+PARAMETERS226=109.3554
+PARAMETERS227=48.3351
+PARAMETERS228=79.9724
+PARAMETERS229=79.9724
+PARAMETERS230=86.6434
+PARAMETERS231=109.3554
+PARAMETERS232=48.3351
+PARAMETERS233=79.9724
+PARAMETERS234=79.9724
+PARAMETERS235=86.6434
+PARAMETERS236=109.3554
+PARAMETERS237=48.3351
+PARAMETERS238=79.9724
+PARAMETERS239=79.9724
+PARAMETERS240=86.6434
+PARAMETERS241=109.3554
+PARAMETERS242=48.3351
+PARAMETERS243=79.9724
+PARAMETERS244=79.9724
+PARAMETERS245=86.6434
+PARAMETERS246=109.3554
+PARAMETERS247=48.3351
+PARAMETERS248=79.9724
+PARAMETERS249=79.9724
+PARAMETERS250=86.6434
+PARAMETERS251=109.3554
+PARAMETERS252=48.3351
+PARAMETERS253=79.9724
+PARAMETERS254=79.9724
+PARAMETERS255=86.6434
+PARAMETERS256=109.3554
+PARAMETERS257=48.3351
+PARAMETERS258=79.9724
+PARAMETERS259=79.9724
+PARAMETERS260=86.6434
+PARAMETERS261=109.3554
+PARAMETERS262=48.3351
+PARAMETERS263=79.9724
+PARAMETERS264=79.9724
+PARAMETERS265=86.6434
+PARAMETERS266=109.3554
+PARAMETERS267=48.3351
+PARAMETERS268=79.9724
+PARAMETERS269=79.9724
+PARAMETERS270=86.6434
diff --git a/regtest/isdb/rt-sans/template.pdb b/regtest/isdb/rt-sans/template.pdb
new file mode 100644
index 0000000000..95131480c3
--- /dev/null
+++ b/regtest/isdb/rt-sans/template.pdb
@@ -0,0 +1,277 @@
+REMARK    GENERATED BY TRJCONV
+TITLE     Martini system t=   0.00000 step= 0
+REMARK    THIS IS A SIMULATION BOX
+CRYST1   79.205   79.205   79.205  90.00  90.00  90.00 P 1           1
+MODEL        1
+ATOM      1  NC3 DPC     1      17.703  39.303  42.803  1.00  0.00            
+ATOM      2  PO4 DPC     1      19.903  42.003  46.703  1.00  0.00            
+ATOM      3  C1  DPC     1      24.003  40.203  46.003  1.00  0.00            
+ATOM      4  C2  DPC     1      24.403  36.503  42.903  1.00  0.00            
+ATOM      5  C3  DPC     1      22.603  32.303  41.403  1.00  0.00            
+ATOM      6  NC3 DPC     2      46.403  44.103  53.403  1.00  0.00            
+ATOM      7  PO4 DPC     2      48.803  47.003  50.403  1.00  0.00            
+ATOM      8  C1  DPC     2      46.903  45.803  46.203  1.00  0.00            
+ATOM      9  C2  DPC     2      45.203  41.703  44.803  1.00  0.00            
+ATOM     10  C3  DPC     2      41.503  40.003  43.103  1.00  0.00            
+ATOM     11  NC3 DPC     3      46.103  21.403  41.003  1.00  0.00            
+ATOM     12  PO4 DPC     3      48.603  24.503  39.803  1.00  0.00            
+ATOM     13  C1  DPC     3      47.503  27.903  36.603  1.00  0.00            
+ATOM     14  C2  DPC     3      46.103  32.003  37.003  1.00  0.00            
+ATOM     15  C3  DPC     3      43.403  35.303  37.903  1.00  0.00            
+ATOM     16  NC3 DPC     4      15.703  26.703  30.603  1.00  0.00            
+ATOM     17  PO4 DPC     4      16.903  27.503  34.903  1.00  0.00            
+ATOM     18  C1  DPC     4      20.703  27.603  37.303  1.00  0.00            
+ATOM     19  C2  DPC     4      22.203  31.603  34.803  1.00  0.00            
+ATOM     20  C3  DPC     4      25.303  33.403  33.103  1.00  0.00            
+ATOM     21  NC3 DPC     5      39.503  37.503  54.103  1.00  0.00            
+ATOM     22  PO4 DPC     5      44.603  39.103  54.003  1.00  0.00            
+ATOM     23  C1  DPC     5      42.103  40.203  49.503  1.00  0.00            
+ATOM     24  C2  DPC     5      41.903  36.703  46.603  1.00  0.00            
+ATOM     25  C3  DPC     5      41.703  31.103  45.303  1.00  0.00            
+ATOM     26  NC3 DPC     6      47.403  52.003  23.003  1.00  0.00            
+ATOM     27  PO4 DPC     6      47.503  47.603  24.003  1.00  0.00            
+ATOM     28  C1  DPC     6      44.903  47.203  28.703  1.00  0.00            
+ATOM     29  C2  DPC     6      46.503  47.803  32.503  1.00  0.00            
+ATOM     30  C3  DPC     6      46.603  44.903  36.403  1.00  0.00            
+ATOM     31  NC3 DPC     7      15.803  34.503  37.303  1.00  0.00            
+ATOM     32  PO4 DPC     7      18.703  37.303  38.103  1.00  0.00            
+ATOM     33  C1  DPC     7      23.203  36.303  37.903  1.00  0.00            
+ATOM     34  C2  DPC     7      27.003  38.403  38.703  1.00  0.00            
+ATOM     35  C3  DPC     7      28.603  41.903  41.503  1.00  0.00            
+ATOM     36  NC3 DPC     8      63.403  46.203  35.003  1.00  0.00            
+ATOM     37  PO4 DPC     8      61.703  42.103  36.603  1.00  0.00            
+ATOM     38  C1  DPC     8      57.803  40.803  36.703  1.00  0.00            
+ATOM     39  C2  DPC     8      56.503  41.903  40.603  1.00  0.00            
+ATOM     40  C3  DPC     8      58.503  45.203  41.803  1.00  0.00            
+ATOM     41  NC3 DPC     9      24.703  19.303  36.003  1.00  0.00            
+ATOM     42  PO4 DPC     9      28.403  19.503  38.303  1.00  0.00            
+ATOM     43  C1  DPC     9      29.403  22.203  39.803  1.00  0.00            
+ATOM     44  C2  DPC     9      30.603  26.303  40.403  1.00  0.00            
+ATOM     45  C3  DPC     9      30.303  30.303  41.103  1.00  0.00            
+ATOM     46  NC3 DPC    10      47.403  24.503  51.603  1.00  0.00            
+ATOM     47  PO4 DPC    10      42.703  24.703  51.403  1.00  0.00            
+ATOM     48  C1  DPC    10      40.103  25.903  46.903  1.00  0.00            
+ATOM     49  C2  DPC    10      44.003  27.003  44.203  1.00  0.00            
+ATOM     50  C3  DPC    10      45.503  30.603  41.503  1.00  0.00            
+ATOM     51  NC3 DPC    11      46.403  59.503  26.303  1.00  0.00            
+ATOM     52  PO4 DPC    11      45.903  54.203  27.303  1.00  0.00            
+ATOM     53  C1  DPC    11      44.203  52.103  29.903  1.00  0.00            
+ATOM     54  C2  DPC    11      41.603  48.503  31.903  1.00  0.00            
+ATOM     55  C3  DPC    11      40.303  47.003  35.203  1.00  0.00            
+ATOM     56  NC3 DPC    12      51.103  32.703  22.403  1.00  0.00            
+ATOM     57  PO4 DPC    12      50.603  30.603  26.503  1.00  0.00            
+ATOM     58  C1  DPC    12      46.903  32.003  29.403  1.00  0.00            
+ATOM     59  C2  DPC    12      46.703  29.403  32.203  1.00  0.00            
+ATOM     60  C3  DPC    12      48.903  25.303  31.303  1.00  0.00            
+ATOM     61  NC3 DPC    13      35.703  17.303  43.903  1.00  0.00            
+ATOM     62  PO4 DPC    13      34.803  18.603  39.603  1.00  0.00            
+ATOM     63  C1  DPC    13      34.503  23.103  41.003  1.00  0.00            
+ATOM     64  C2  DPC    13      38.303  24.803  42.403  1.00  0.00            
+ATOM     65  C3  DPC    13      40.103  28.803  41.103  1.00  0.00            
+ATOM     66  NC3 DPC    14      54.203  25.703  39.003  1.00  0.00            
+ATOM     67  PO4 DPC    14      54.203  26.603  34.203  1.00  0.00            
+ATOM     68  C1  DPC    14      51.503  30.303  33.403  1.00  0.00            
+ATOM     69  C2  DPC    14      51.003  31.203  37.703  1.00  0.00            
+ATOM     70  C3  DPC    14      50.203  33.003  41.803  1.00  0.00            
+ATOM     71  NC3 DPC    15      34.003  31.303  59.503  1.00  0.00            
+ATOM     72  PO4 DPC    15      34.703  29.803  54.603  1.00  0.00            
+ATOM     73  C1  DPC    15      31.503  31.903  51.103  1.00  0.00            
+ATOM     74  C2  DPC    15      32.303  31.903  46.503  1.00  0.00            
+ATOM     75  C3  DPC    15      35.003  31.103  43.203  1.00  0.00            
+ATOM     76  NC3 DPC    16      48.503  42.603  25.403  1.00  0.00            
+ATOM     77  PO4 DPC    16      44.203  41.903  25.103  1.00  0.00            
+ATOM     78  C1  DPC    16      43.903  39.303  29.303  1.00  0.00            
+ATOM     79  C2  DPC    16      42.903  38.603  34.203  1.00  0.00            
+ATOM     80  C3  DPC    16      40.203  40.903  35.803  1.00  0.00            
+ATOM     81  NC3 DPC    17      29.003  18.903  52.603  1.00  0.00            
+ATOM     82  PO4 DPC    17      29.803  22.203  49.503  1.00  0.00            
+ATOM     83  C1  DPC    17      30.303  24.303  45.603  1.00  0.00            
+ATOM     84  C2  DPC    17      29.803  27.503  46.103  1.00  0.00            
+ATOM     85  C3  DPC    17      26.403  30.803  45.503  1.00  0.00            
+ATOM     86  NC3 DPC    18      24.403  56.103  33.403  1.00  0.00            
+ATOM     87  PO4 DPC    18      23.103  53.003  31.303  1.00  0.00            
+ATOM     88  C1  DPC    18      25.503  49.303  30.203  1.00  0.00            
+ATOM     89  C2  DPC    18      27.203  48.703  34.303  1.00  0.00            
+ATOM     90  C3  DPC    18      25.303  49.903  38.203  1.00  0.00            
+ATOM     91  NC3 DPC    19      48.703  57.803  46.203  1.00  0.00            
+ATOM     92  PO4 DPC    19      47.103  54.703  44.503  1.00  0.00            
+ATOM     93  C1  DPC    19      43.103  52.703  46.903  1.00  0.00            
+ATOM     94  C2  DPC    19      43.003  48.403  47.103  1.00  0.00            
+ATOM     95  C3  DPC    19      40.303  46.103  50.203  1.00  0.00            
+ATOM     96  NC3 DPC    20      51.103  33.503  50.503  1.00  0.00            
+ATOM     97  PO4 DPC    20      46.303  31.603  50.403  1.00  0.00            
+ATOM     98  C1  DPC    20      47.303  34.403  45.903  1.00  0.00            
+ATOM     99  C2  DPC    20      44.903  35.203  43.203  1.00  0.00            
+ATOM    100  C3  DPC    20      40.203  35.203  42.003  1.00  0.00            
+ATOM    101  NC3 DPC    21      32.703  20.803  35.003  1.00  0.00            
+ATOM    102  PO4 DPC    21      35.703  21.103  31.803  1.00  0.00            
+ATOM    103  C1  DPC    21      37.703  25.003  33.003  1.00  0.00            
+ATOM    104  C2  DPC    21      37.203  26.403  36.803  1.00  0.00            
+ATOM    105  C3  DPC    21      34.303  28.803  37.603  1.00  0.00            
+ATOM    106  NC3 DPC    22      63.503  35.303  39.803  1.00  0.00            
+ATOM    107  PO4 DPC    22      59.603  34.103  38.503  1.00  0.00            
+ATOM    108  C1  DPC    22      55.303  34.503  39.403  1.00  0.00            
+ATOM    109  C2  DPC    22      53.003  38.403  39.203  1.00  0.00            
+ATOM    110  C3  DPC    22      50.503  40.503  36.703  1.00  0.00            
+ATOM    111  NC3 DPC    23      58.903  31.903  43.303  1.00  0.00            
+ATOM    112  PO4 DPC    23      55.903  33.603  47.503  1.00  0.00            
+ATOM    113  C1  DPC    23      52.603  36.203  44.503  1.00  0.00            
+ATOM    114  C2  DPC    23      48.803  38.103  42.403  1.00  0.00            
+ATOM    115  C3  DPC    23      45.603  40.103  39.503  1.00  0.00            
+ATOM    116  NC3 DPC    24      54.903  51.303  44.603  1.00  0.00            
+ATOM    117  PO4 DPC    24      50.103  51.203  42.503  1.00  0.00            
+ATOM    118  C1  DPC    24      47.703  47.603  41.303  1.00  0.00            
+ATOM    119  C2  DPC    24      45.203  44.903  41.303  1.00  0.00            
+ATOM    120  C3  DPC    24      40.903  43.403  39.903  1.00  0.00            
+ATOM    121  NC3 DPC    25      36.103  44.303  56.403  1.00  0.00            
+ATOM    122  PO4 DPC    25      36.403  42.003  53.003  1.00  0.00            
+ATOM    123  C1  DPC    25      35.903  43.303  48.703  1.00  0.00            
+ATOM    124  C2  DPC    25      37.403  38.603  46.803  1.00  0.00            
+ATOM    125  C3  DPC    25      35.303  35.803  43.903  1.00  0.00            
+ATOM    126  NC3 DPC    26      28.603  61.903  36.003  1.00  0.00            
+ATOM    127  PO4 DPC    26      27.603  58.303  36.903  1.00  0.00            
+ATOM    128  C1  DPC    26      30.903  55.803  38.203  1.00  0.00            
+ATOM    129  C2  DPC    26      31.503  51.703  37.903  1.00  0.00            
+ATOM    130  C3  DPC    26      33.303  48.003  36.703  1.00  0.00            
+ATOM    131  NC3 DPC    27      40.203  59.603  50.603  1.00  0.00            
+ATOM    132  PO4 DPC    27      37.903  55.503  50.203  1.00  0.00            
+ATOM    133  C1  DPC    27      38.303  51.003  50.003  1.00  0.00            
+ATOM    134  C2  DPC    27      37.803  48.703  46.603  1.00  0.00            
+ATOM    135  C3  DPC    27      40.503  44.603  45.803  1.00  0.00            
+ATOM    136  NC3 DPC    28      24.803  28.903  27.403  1.00  0.00            
+ATOM    137  PO4 DPC    28      26.503  26.803  31.403  1.00  0.00            
+ATOM    138  C1  DPC    28      29.303  28.703  35.403  1.00  0.00            
+ATOM    139  C2  DPC    28      31.403  33.003  37.303  1.00  0.00            
+ATOM    140  C3  DPC    28      32.103  37.803  38.203  1.00  0.00            
+ATOM    141  NC3 DPC    29      29.003  49.303  51.803  1.00  0.00            
+ATOM    142  PO4 DPC    29      32.103  48.203  48.703  1.00  0.00            
+ATOM    143  C1  DPC    29      33.303  45.803  45.403  1.00  0.00            
+ATOM    144  C2  DPC    29      36.003  42.003  43.403  1.00  0.00            
+ATOM    145  C3  DPC    29      37.603  39.103  40.003  1.00  0.00            
+ATOM    146  NC3 DPC    30      25.903  19.703  46.003  1.00  0.00            
+ATOM    147  PO4 DPC    30      23.203  24.003  46.303  1.00  0.00            
+ATOM    148  C1  DPC    30      25.803  25.603  42.903  1.00  0.00            
+ATOM    149  C2  DPC    30      25.703  28.203  39.903  1.00  0.00            
+ATOM    150  C3  DPC    30      26.503  32.003  37.903  1.00  0.00            
+ATOM    151  NC3 DPC    31      39.203  20.403  28.003  1.00  0.00            
+ATOM    152  PO4 DPC    31      42.803  22.603  29.203  1.00  0.00            
+ATOM    153  C1  DPC    31      42.603  24.603  32.703  1.00  0.00            
+ATOM    154  C2  DPC    31      41.903  26.903  36.303  1.00  0.00            
+ATOM    155  C3  DPC    31      41.303  30.803  36.803  1.00  0.00            
+ATOM    156  NC3 DPC    32      28.203  52.103  23.703  1.00  0.00            
+ATOM    157  PO4 DPC    32      32.103  50.703  25.803  1.00  0.00            
+ATOM    158  C1  DPC    32      30.203  49.003  28.403  1.00  0.00            
+ATOM    159  C2  DPC    32      32.403  50.603  32.003  1.00  0.00            
+ATOM    160  C3  DPC    32      33.903  54.203  34.303  1.00  0.00            
+ATOM    161  NC3 DPC    33      36.403  52.203  24.203  1.00  0.00            
+ATOM    162  PO4 DPC    33      38.203  49.303  26.803  1.00  0.00            
+ATOM    163  C1  DPC    33      36.103  47.903  30.203  1.00  0.00            
+ATOM    164  C2  DPC    33      36.303  44.503  33.803  1.00  0.00            
+ATOM    165  C3  DPC    33      34.603  40.103  34.503  1.00  0.00            
+ATOM    166  NC3 DPC    34      22.303  52.803  46.303  1.00  0.00            
+ATOM    167  PO4 DPC    34      22.603  53.503  42.403  1.00  0.00            
+ATOM    168  C1  DPC    34      27.503  54.203  42.203  1.00  0.00            
+ATOM    169  C2  DPC    34      29.803  49.803  43.203  1.00  0.00            
+ATOM    170  C3  DPC    34      30.503  46.603  41.503  1.00  0.00            
+ATOM    171  NC3 DPC    35      42.103  37.703  23.503  1.00  0.00            
+ATOM    172  PO4 DPC    35      38.903  35.603  25.103  1.00  0.00            
+ATOM    173  C1  DPC    35      39.103  37.003  29.303  1.00  0.00            
+ATOM    174  C2  DPC    35      38.003  36.703  33.603  1.00  0.00            
+ATOM    175  C3  DPC    35      36.903  34.203  37.003  1.00  0.00            
+ATOM    176  NC3 DPC    36      17.103  52.303  40.103  1.00  0.00            
+ATOM    177  PO4 DPC    36      17.903  47.903  37.003  1.00  0.00            
+ATOM    178  C1  DPC    36      22.803  45.503  36.903  1.00  0.00            
+ATOM    179  C2  DPC    36      27.003  45.203  38.203  1.00  0.00            
+ATOM    180  C3  DPC    36      30.703  42.903  36.203  1.00  0.00            
+ATOM    181  NC3 DPC    37      32.203  57.703  47.803  1.00  0.00            
+ATOM    182  PO4 DPC    37      34.903  57.603  44.603  1.00  0.00            
+ATOM    183  C1  DPC    37      34.103  53.503  42.003  1.00  0.00            
+ATOM    184  C2  DPC    37      35.703  49.303  41.503  1.00  0.00            
+ATOM    185  C3  DPC    37      35.803  44.603  39.203  1.00  0.00            
+ATOM    186  NC3 DPC    38      40.403  59.403  44.403  1.00  0.00            
+ATOM    187  PO4 DPC    38      42.003  57.403  41.003  1.00  0.00            
+ATOM    188  C1  DPC    38      40.003  53.203  40.203  1.00  0.00            
+ATOM    189  C2  DPC    38      37.203  51.103  36.403  1.00  0.00            
+ATOM    190  C3  DPC    38      39.103  52.603  32.603  1.00  0.00            
+ATOM    191  NC3 DPC    39      54.903  55.603  34.403  1.00  0.00            
+ATOM    192  PO4 DPC    39      56.603  52.303  35.203  1.00  0.00            
+ATOM    193  C1  DPC    39      55.203  48.503  38.503  1.00  0.00            
+ATOM    194  C2  DPC    39      53.203  45.703  41.003  1.00  0.00            
+ATOM    195  C3  DPC    39      50.103  42.603  41.203  1.00  0.00            
+ATOM    196  NC3 DPC    40      17.603  49.203  29.503  1.00  0.00            
+ATOM    197  PO4 DPC    40      19.803  45.903  27.303  1.00  0.00            
+ATOM    198  C1  DPC    40      22.303  43.903  30.103  1.00  0.00            
+ATOM    199  C2  DPC    40      27.403  43.503  31.903  1.00  0.00            
+ATOM    200  C3  DPC    40      32.003  45.103  31.803  1.00  0.00            
+ATOM    201  NC3 DPC    41      29.203  41.303  55.503  1.00  0.00            
+ATOM    202  PO4 DPC    41      28.103  36.303  54.203  1.00  0.00            
+ATOM    203  C1  DPC    41      26.503  35.303  49.903  1.00  0.00            
+ATOM    204  C2  DPC    41      29.103  35.703  46.403  1.00  0.00            
+ATOM    205  C3  DPC    41      30.003  37.603  42.703  1.00  0.00            
+ATOM    206  NC3 DPC    42      40.403  25.103  23.703  1.00  0.00            
+ATOM    207  PO4 DPC    42      40.803  27.303  27.403  1.00  0.00            
+ATOM    208  C1  DPC    42      41.603  30.603  31.403  1.00  0.00            
+ATOM    209  C2  DPC    42      43.903  33.903  32.803  1.00  0.00            
+ATOM    210  C3  DPC    42      47.303  35.703  32.703  1.00  0.00            
+ATOM    211  NC3 DPC    43      34.503  34.103  24.503  1.00  0.00            
+ATOM    212  PO4 DPC    43      31.303  31.803  26.603  1.00  0.00            
+ATOM    213  C1  DPC    43      31.003  32.303  30.903  1.00  0.00            
+ATOM    214  C2  DPC    43      34.403  32.503  33.003  1.00  0.00            
+ATOM    215  C3  DPC    43      36.903  30.203  33.303  1.00  0.00            
+ATOM    216  NC3 DPC    44      18.203  42.603  23.803  1.00  0.00            
+ATOM    217  PO4 DPC    44      16.603  41.403  28.303  1.00  0.00            
+ATOM    218  C1  DPC    44      19.003  39.403  31.903  1.00  0.00            
+ATOM    219  C2  DPC    44      22.803  37.303  31.303  1.00  0.00            
+ATOM    220  C3  DPC    44      27.103  36.503  29.403  1.00  0.00            
+ATOM    221  NC3 DPC    45      53.903  46.303  51.103  1.00  0.00            
+ATOM    222  PO4 DPC    45      56.403  42.703  50.303  1.00  0.00            
+ATOM    223  C1  DPC    45      54.903  43.403  45.703  1.00  0.00            
+ATOM    224  C2  DPC    45      50.603  41.403  46.103  1.00  0.00            
+ATOM    225  C3  DPC    45      47.503  38.603  47.903  1.00  0.00            
+ATOM    226  NC3 DPC    46      41.503  59.103  36.403  1.00  0.00            
+ATOM    227  PO4 DPC    46      44.503  56.503  35.703  1.00  0.00            
+ATOM    228  C1  DPC    46      43.603  52.403  35.203  1.00  0.00            
+ATOM    229  C2  DPC    46      43.003  49.303  38.403  1.00  0.00            
+ATOM    230  C3  DPC    46      41.003  48.503  42.303  1.00  0.00            
+ATOM    231  NC3 DPC    47      21.203  44.803  50.803  1.00  0.00            
+ATOM    232  PO4 DPC    47      26.003  45.403  49.303  1.00  0.00            
+ATOM    233  C1  DPC    47      28.403  43.403  46.203  1.00  0.00            
+ATOM    234  C2  DPC    47      32.003  40.203  47.003  1.00  0.00            
+ATOM    235  C3  DPC    47      34.203  36.003  49.003  1.00  0.00            
+ATOM    236  NC3 DPC    48      27.603  41.703  19.703  1.00  0.00            
+ATOM    237  PO4 DPC    48      26.803  42.803  23.803  1.00  0.00            
+ATOM    238  C1  DPC    48      29.003  43.903  27.403  1.00  0.00            
+ATOM    239  C2  DPC    48      30.803  40.103  30.603  1.00  0.00            
+ATOM    240  C3  DPC    48      33.003  36.803  30.303  1.00  0.00            
+ATOM    241  NC3 DPC    49      17.703  45.603  43.503  1.00  0.00            
+ATOM    242  PO4 DPC    49      22.003  47.303  45.903  1.00  0.00            
+ATOM    243  C1  DPC    49      24.103  44.303  42.703  1.00  0.00            
+ATOM    244  C2  DPC    49      23.103  41.503  39.103  1.00  0.00            
+ATOM    245  C3  DPC    49      23.803  41.203  34.803  1.00  0.00            
+ATOM    246  NC3 DPC    50      54.203  33.403  25.703  1.00  0.00            
+ATOM    247  PO4 DPC    50      55.603  36.203  28.703  1.00  0.00            
+ATOM    248  C1  DPC    50      52.603  38.703  31.603  1.00  0.00            
+ATOM    249  C2  DPC    50      52.203  35.603  34.503  1.00  0.00            
+ATOM    250  C3  DPC    50      48.203  36.103  37.603  1.00  0.00            
+ATOM    251  NC3 DPC    51      37.703  43.003  22.903  1.00  0.00            
+ATOM    252  PO4 DPC    51      35.503  40.703  25.203  1.00  0.00            
+ATOM    253  C1  DPC    51      35.303  42.003  28.903  1.00  0.00            
+ATOM    254  C2  DPC    51      39.803  42.903  30.803  1.00  0.00            
+ATOM    255  C3  DPC    51      43.303  43.703  32.803  1.00  0.00            
+ATOM    256  NC3 DPC    52      47.603  56.603  39.603  1.00  0.00            
+ATOM    257  PO4 DPC    52      51.203  54.903  37.703  1.00  0.00            
+ATOM    258  C1  DPC    52      48.103  50.503  37.003  1.00  0.00            
+ATOM    259  C2  DPC    52      50.703  47.303  35.903  1.00  0.00            
+ATOM    260  C3  DPC    52      54.003  43.903  35.603  1.00  0.00            
+ATOM    261  NC3 DPC    53      57.103  45.403  25.803  1.00  0.00            
+ATOM    262  PO4 DPC    53      52.403  46.003  26.203  1.00  0.00            
+ATOM    263  C1  DPC    53      51.703  47.003  29.903  1.00  0.00            
+ATOM    264  C2  DPC    53      50.303  43.803  32.203  1.00  0.00            
+ATOM    265  C3  DPC    53      47.703  40.703  32.203  1.00  0.00            
+ATOM    266  NC3 DPC    54      41.503  30.003  51.503  1.00  0.00            
+ATOM    267  PO4 DPC    54      38.103  32.903  52.303  1.00  0.00            
+ATOM    268  C1  DPC    54      37.203  32.703  47.303  1.00  0.00            
+ATOM    269  C2  DPC    54      36.103  28.403  47.103  1.00  0.00            
+ATOM    270  C3  DPC    54      34.003  26.603  44.403  1.00  0.00            
+TER
+ENDMDL
diff --git a/regtest/multicolvar/rt-xdistances/Makefile b/regtest/multicolvar/rt-xdistances/Makefile
new file mode 100644
index 0000000000..3703b27cea
--- /dev/null
+++ b/regtest/multicolvar/rt-xdistances/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-xdistances/colvar.reference b/regtest/multicolvar/rt-xdistances/colvar.reference
new file mode 100644
index 0000000000..3a9390b473
--- /dev/null
+++ b/regtest/multicolvar/rt-xdistances/colvar.reference
@@ -0,0 +1,2 @@
+#! FIELDS time d1.min d1.lessthan d1.mean d1.morethan
+ 0.000000   0.1411   0.7765   6.5650   1.6245
diff --git a/regtest/multicolvar/rt-xdistances/config b/regtest/multicolvar/rt-xdistances/config
new file mode 100644
index 0000000000..1e19cab1d5
--- /dev/null
+++ b/regtest/multicolvar/rt-xdistances/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.8f"
diff --git a/regtest/multicolvar/rt-xdistances/forces.reference b/regtest/multicolvar/rt-xdistances/forces.reference
new file mode 100644
index 0000000000..4d8c22f943
--- /dev/null
+++ b/regtest/multicolvar/rt-xdistances/forces.reference
@@ -0,0 +1,514 @@
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diff --git a/regtest/multicolvar/rt-xdistances/gas-one.xyz b/regtest/multicolvar/rt-xdistances/gas-one.xyz
new file mode 100644
index 0000000000..efb861494c
--- /dev/null
+++ b/regtest/multicolvar/rt-xdistances/gas-one.xyz
@@ -0,0 +1,514 @@
+512
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+ Ar       67.110001       99.330002       35.660004
+ Ar       56.570000       75.710007       53.840004
+ Ar       60.470005       86.690002       74.150002
+ Ar       64.940002       90.910004       41.860004
+ Ar       52.490002       85.290001       49.370003
+ Ar       75.060005       91.580002       52.360001
+ Ar       63.740002       94.080002       63.330002
+ Ar       62.450005       89.130005       66.350006
+ Ar       71.250008        4.160000        2.530000
+ Ar       59.000000       84.770004       71.250008
+ Ar       62.450005       92.360001       69.260002
+ Ar       87.910004       88.650009       65.830002
+ Ar       56.450005       87.940002       51.170002
+ Ar       72.440002       76.960007       46.180000
+ Ar       72.150002       83.380005       61.100002
+ Ar       81.800003       85.200005       66.390007
+ Ar       70.860001       92.020004       66.990005
+ Ar       78.100006       91.370003       66.099998
+ Ar       65.460007       89.790001       45.600006
+ Ar       32.160000       32.870003       11.700001
+ Ar        9.930000       48.790001       74.690002
+ Ar       82.020004       83.680000       62.790001
+ Ar       60.570000       80.550003       53.640003
+ Ar       67.680000       81.990005       40.770000
+ Ar       70.540001      101.230003       58.880005
+ Ar       25.770000       75.800003       82.720001
+ Ar       69.870003       69.000000       63.760002
+ Ar       56.889999       79.500000       60.910000
+ Ar       70.650009       76.200005       69.709999
+ Ar      100.470009       48.100006       96.610001
+ Ar       78.100006       85.810005       65.260002
+ Ar       56.440002       84.680008       43.040005
+ Ar       65.230003       74.380005       58.070000
+ Ar       61.220001       84.910004       46.530003
+ Ar       92.440002       83.940002       44.630005
+ Ar       57.610001       80.760002       71.180008
+ Ar       92.590012       41.870003      102.070007
+ Ar       44.730000       83.480003       23.380001
+ Ar       60.100002       83.200005       56.730003
+ Ar       62.380005       74.140007       65.570000
+ Ar       71.730003       86.559998       46.770000
+ Ar       65.720001       78.540009       58.870003
+ Ar       67.590004       81.139999       52.350002
+ Ar       81.210007       97.310013       52.580002
+ Ar       79.480003       93.120003       53.760002
+ Ar       71.450005       86.800003       50.430000
+ Ar       72.850006       95.480003       68.139999
+ Ar       61.450005       79.630005       65.190002
+ Ar       59.720001       96.279999       51.760002
+ Ar       60.300003       86.940002       15.510001
+ Ar       71.360001       70.980003       53.620003
+ Ar       56.150002       91.630005       63.320004
+ Ar       72.740005       73.210007       57.780003
+ Ar       77.790001       81.210007       48.470001
+ Ar       35.230003       61.990005       41.560001
+ Ar       73.820007       98.760002       66.060005
+ Ar       65.250000       76.450005       61.690002
+ Ar       69.980003       95.639999       55.930004
+ Ar       72.330002       89.210007       53.020000
+ Ar       68.310005       89.050003       54.270000
+ Ar       73.540009       94.610001       61.190002
+ Ar       65.660004       79.530006       47.350002
+ Ar       34.800003       58.960003       15.180001
+ Ar       66.070007       70.330002       59.240002
+ Ar       44.510002        1.950000       24.750002
+ Ar       67.020004       98.919998       48.370003
+ Ar       69.500000       87.120010       44.060001
+ Ar       69.040001       53.890003        2.150000
+ Ar       56.180000       78.730003       47.299999
+ Ar       64.310005       94.730003       54.120003
+ Ar       77.370003       85.350006       53.270000
+ Ar       65.040001       85.860001       71.200005
+ Ar       44.050003       35.450001       50.690002
+ Ar       50.490002       40.490002      104.860001
+ Ar       77.800003       82.610008       66.889999
+ Ar       59.750004       85.810005       43.360004
+ Ar       96.480011       29.030001       64.140007
+ Ar       50.040001       90.440002       17.330000
+ Ar       62.940002       78.680008       72.260002
+ Ar       72.460007       89.090004       56.470001
+ Ar       62.550003       92.920006       50.380001
+ Ar       82.420006       74.330002       54.700005
+ Ar       59.770004       81.520004       68.080002
+ Ar       64.989998       82.000008       55.970001
+ Ar       75.020004       88.209999       46.550003
+ Ar       65.760002       81.160004       71.029999
+ Ar       70.840004       73.680008       66.300003
+ Ar       66.120003       91.410004       59.760002
+ Ar       67.300003       84.599998       56.880001
+ Ar       69.350006        4.600000       23.440001
+ Ar       74.300003       99.889999       59.830002
+ Ar       79.150002       81.730003       53.260002
+ Ar       64.090004       81.450005       52.470001
+ Ar       32.750000        4.700000       61.900002
+ Ar       63.970001       98.770004       53.220001
+ Ar       65.540001       97.450012       63.030006
+ Ar       60.360001       90.729996       57.350002
+ Ar       64.730003       73.750008       48.850002
+ Ar       75.340004       87.510002       50.630001
+ Ar       72.100006       64.090004       80.500000
+ Ar       56.950001       79.470001       54.000000
+ Ar       55.300003       78.070000       64.130005
+ Ar       97.220001       73.599998       23.430002
+ Ar       71.650002       13.330001       48.670002
+ Ar       62.740002       88.060005       43.080002
+ Ar       59.389999       82.570000       44.660000
+ Ar       68.700005       81.760010       48.890003
+ Ar       67.240005       79.290001       68.130005
+ Ar       70.350006       86.139999       71.419998
+ Ar       64.370003       76.020004       74.620003
+ Ar       20.840000       99.780006       55.970001
+ Ar       60.200005       75.020004       48.240005
+ Ar       90.779999       74.320000       60.330006
+ Ar       53.940002       87.389999       71.099998
+ Ar       56.650005       72.910004       60.670006
+ Ar       11.910001       60.930004        9.320001
+ Ar       54.800003       76.190002       60.970001
+ Ar       71.730003      104.820007       37.760002
+ Ar       56.870003       93.200005       66.300003
+ Ar       58.490005       92.750008       51.390003
+ Ar       61.930004       83.670006       54.200001
+ Ar       71.980003       82.529999       56.180000
+ Ar       73.440002       93.639999       64.680008
+ Ar       39.100002       12.590000       94.440002
+ Ar        1.630000       15.840001       84.809998
+ Ar       61.270004       88.550003       46.330002
+ Ar       49.070000       93.900002       31.220001
+ Ar       76.910004       41.910000      101.740005
+ Ar       68.930000       99.110001       64.380005
+ Ar       65.790009       91.760010       52.160000
+ Ar       67.669998      100.820007       56.680000
+ Ar       78.190002       79.630005       55.849998
+ Ar       63.710003       75.880005       78.250000
+ Ar       52.170006       73.740005       49.590000
+ Ar       63.760002       83.910004       44.200001
+ Ar       54.320000       38.720001       23.460003
+ Ar      103.470001       67.610001       52.970005
+ Ar       64.800003       89.450005       69.220001
+ Ar       60.240002       86.430008       67.010002
+ Ar       59.300003       90.210007       61.580006
+ Ar       93.489998       55.260006       38.600002
+ Ar       71.590004       75.920006       60.520004
+ Ar       70.970001       81.770004       64.080002
+ Ar       61.240002       87.060005       56.020004
+ Ar       55.330006       77.650002       57.650002
+ Ar       72.209999       93.380005       50.950005
+ Ar       66.930000       84.760010       60.560001
+ Ar       62.710003       83.130005       69.620003
+ Ar       57.810001       88.559998       47.590004
+ Ar       20.840000       30.210001       40.520000
+ Ar       80.510010       93.580009       58.430004
+ Ar       55.450001       59.720001       50.950005
+ Ar       73.180000       77.050003       57.400002
+ Ar        6.730000       61.410004       43.850002
+ Ar       79.480003       60.670006       54.900002
+ Ar       67.750000       70.580002       66.590004
+ Ar       68.680008       72.930000       63.520004
+ Ar       64.889999       83.150009       48.330002
+ Ar       80.330002       92.780006       47.360001
+ Ar       87.000008       47.230000        3.230000
+ Ar       82.350006       74.790009       51.290001
+ Ar       82.090004       11.170001       87.910004
+ Ar       71.750000       75.480003       49.730000
+ Ar       77.770004       87.760002       68.599998
+ Ar       65.270004       99.030006       39.110001
+ Ar       73.500000       78.389999       51.510002
+ Ar       62.740002       87.090004       63.100006
+ Ar       80.660004       67.080002       93.489998
+ Ar       43.100006       58.470001       35.930000
+ Ar       61.900002       79.639999       57.020000
+ Ar       65.990005       78.290009       50.960003
+ Ar       48.800003       29.120003       52.980003
+ Ar       60.920006       85.830002       39.270004
+ Ar       60.210003       72.820007       62.850002
+ Ar       67.510002       80.330002       63.980003
+ Ar       28.580000       42.169998        4.820000
+ Ar       80.420006       83.320007       46.630001
+ Ar       64.090004       83.930008       62.510002
+ Ar       70.880005       96.930008       62.420002
+ Ar       91.030006       89.610001        0.300000
+ Ar       75.410004       88.660004       59.920002
+ Ar       67.710007       93.220001       70.400002
+ Ar       64.870003       78.630005       54.680004
+ Ar       60.110001       76.950005       55.350002
+ Ar       58.720001       97.740005       58.770004
+ Ar       78.750008       74.990005       54.170002
+ Ar       74.360001       80.420006       62.440002
+ Ar       54.900002       82.540009       50.030003
+ Ar       69.070007       72.420006       56.260002
+ Ar       70.020004       83.710007       67.110001
+ Ar       74.970001       81.210007       58.880005
+ Ar       56.410004       82.660004       56.560001
+ Ar       76.099998       71.770004       60.290001
+ Ar       68.730003       81.110001       56.520004
+ Ar       83.390007       93.150009       49.900002
+ Ar       78.490005       80.849998       59.410004
+ Ar      101.600006       52.940002       35.970001
+ Ar       80.919998       40.810005       75.390007
+ Ar       64.180000       79.910004       62.540001
+ Ar       56.320004       92.830002       56.860004
+ Ar       65.910004       69.810005       62.880001
+ Ar       75.760002       84.560005       60.090004
+ Ar       67.340004       74.610001       68.590004
+ Ar       58.890003        2.050000       19.370001
+ Ar       79.830002        1.240000        2.200000
+ Ar       69.110001       77.139999       57.920002
+ Ar       70.900002       75.050003       53.370003
+ Ar       71.660004       97.660004       49.770004
+ Ar       33.350002       57.490002       52.950001
+ Ar       75.150002       75.270004       47.190002
+ Ar       73.639999       74.630005       43.270000
+ Ar       68.470001       95.180008       59.500004
+ Ar       58.020000       78.440002       66.670006
+ Ar       68.290009       81.559998       60.000004
+ Ar       78.040001       95.180008       56.440002
+ Ar       40.320000       60.070004       15.180001
diff --git a/regtest/multicolvar/rt-xdistances/plumed.dat b/regtest/multicolvar/rt-xdistances/plumed.dat
new file mode 100644
index 0000000000..c922597ac2
--- /dev/null
+++ b/regtest/multicolvar/rt-xdistances/plumed.dat
@@ -0,0 +1,3 @@
+d1: XDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LESS_THAN={RATIONAL R_0=6.0} MEAN MORE_THAN={RATIONAL R_0=5.0} 
+b: BIASVALUE ARG=d1.min
+PRINT ARG=d1.min,d1.lessthan,d1.mean,d1.morethan FILE=colvar FMT=%8.4f
diff --git a/regtest/scripts/exe.make b/regtest/scripts/exe.make
index 4b7368e4fe..240153407e 100644
--- a/regtest/scripts/exe.make
+++ b/regtest/scripts/exe.make
@@ -13,17 +13,21 @@ test-c11:
 	@echo "SUCCESS=YES"
 
 exe-fortran:
-	$(FC) -c $(PLUMED_FORTRAN) *.f90
-	$(FC) *.o -o exe $(PLUMED_LOAD)
+	$(FC) $(PLUMED_FORTRAN_FLAGS) -c $(PLUMED_FORTRAN) *.f90
+	$(FC) $(PLUMED_FORTRAN_FLAGS) *.o -o exe $(PLUMED_LOAD)
 
 exe-fortran08:
-	$(FC) -c $(PLUMED_FORTRAN08) *.f90
-	$(FC) *.o -o exe $(PLUMED_LOAD)
+	$(FC) $(PLUMED_FORTRAN_FLAGS) -c $(PLUMED_FORTRAN08) *.f90
+	$(FC) $(PLUMED_FORTRAN_FLAGS) *.o -o exe $(PLUMED_LOAD)
 
 test-fortran08:
-	$(FC) -c __test_fortran08.f90
+	$(FC) $(PLUMED_FORTRAN_FLAGS) -c __test_fortran08.f90
 	rm -f __test_fortran08*
 	@echo "SUCCESS=YES"
 
+test-fortran-arg-mismatch:
+	$(FC) $(PLUMED_FORTRAN_FLAGS) -c __test_fortran_arg_mismatch.f90
+	@echo "SUCCESS=YES"
+
 print-fortran:
 	@echo FC=$(FC)
diff --git a/regtest/scripts/fixzeroes.sh b/regtest/scripts/fixzeroes.sh
index 6ef03fcb94..608dac7292 100755
--- a/regtest/scripts/fixzeroes.sh
+++ b/regtest/scripts/fixzeroes.sh
@@ -2,7 +2,7 @@
 
 file=$1
 
-grep -q "\x00" $file  && exit 0
+grep -E '[^[:print:]]' $file 2> /dev/null && exit 0
 
 sed "s/-\(0\.0*0 \)/ \1/g; 
      s/-\(0\.0*0$\)/ \1/g" $file > $file.$$.tmp
diff --git a/regtest/scripts/run b/regtest/scripts/run
index 1ce1e63b4a..2c4c3f919c 100755
--- a/regtest/scripts/run
+++ b/regtest/scripts/run
@@ -211,9 +211,26 @@ case "$type" in
     if make print-fortran | grep "FC=$" 1>/dev/null ; then
       echo "NOT_APPLICABLE (FC NOT FOUND)"
       exit 0
-    else
-      if test "$plumed_language" = fortran08 ; then
-        cat > __test_fortran08.f90 << EOF
+    fi
+
+    cat > __test_fortran_arg_mismatch.f90 << EOF
+subroutine a()
+  call b(10)
+  call b(10.0)
+end subroutine a
+EOF
+    if ! make test-fortran-arg-mismatch 2>err | grep SUCCESS=YES 1> /dev/null ; then
+      export PLUMED_FORTRAN_FLAGS=-fallow-argument-mismatch
+      if ! make test-fortran-arg-mismatch 2>err| grep SUCCESS=YES 1> /dev/null ; then
+        PLUMED_FORTRAN_FLAGS=""
+      fi
+    fi
+
+    rm -f __test_fortran_arg_mismatch.f90
+    rm -f __test_fortran_arg_mismatch.o
+
+    if test "$plumed_language" = fortran08 ; then
+      cat > __test_fortran08.f90 << EOF
 module test_fortran08_a
 implicit none
 type b
@@ -230,15 +247,14 @@ contains
   end subroutine sub
 end module test_fortran08_a
 EOF
-        if make test-fortran08 2>err | grep SUCCESS=YES 1> /dev/null ; then
-          make exe-fortran08 1>out 2>err
-        else
-          echo "NOT_APPLICABLE (FC does not support f2008)"
-          exit 0
-        fi
+      if make test-fortran08 2>err | grep SUCCESS=YES 1> /dev/null ; then
+        make exe-fortran08 1>out 2>err
       else
-        make exe-fortran 1>out 2> err
+        echo "NOT_APPLICABLE (FC does not support f2008)"
+        exit 0
       fi
+    else
+      make exe-fortran 1>out 2> err
     fi
   elif test "$plumed_language" = c || test "$plumed_language" = c11 ; then
     if test "$plumed_language" = c11 ; then
diff --git a/regtest/secondarystructure/rt32/plumed.dat b/regtest/secondarystructure/rt32/plumed.dat
index 3eed2e97ff..494c07ec65 100644
--- a/regtest/secondarystructure/rt32/plumed.dat
+++ b/regtest/secondarystructure/rt32/plumed.dat
@@ -1,5 +1,5 @@
 MOLINFO STRUCTURE=helix.pdb
-ALPHARMSD RESIDUES=all TYPE=DRMSD LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} LABEL=a
+ALPHARMSD RESIDUES=ALL TYPE=DRMSD LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} LABEL=a
 ANTIBETARMSD RESIDUES=all TYPE=DRMSD STRANDS_CUTOFF=1.0 LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} LABEL=b
 PARABETARMSD RESIDUES=all TYPE=DRMSD STRANDS_CUTOFF=1.0 LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} LABEL=p
 PRINT ARG=a.*,b.*,p.* STRIDE=1 FILE=colvar FMT=%8.4f
@@ -7,7 +7,7 @@ ALPHARMSD RESIDUES=2-7 TYPE=DRMSD R_0=0.08 NN=8 MM=12 LABEL=a2
 ALPHARMSD RESIDUES=2-7 TYPE=DRMSD R_0=0.08 NN=8 MM=12 NUMERICAL_DERIVATIVES LABEL=a2num
 DUMPDERIVATIVES ARG=a2.*  FILE=derivatives1 FMT=%8.4f STRIDE=1
 ANTIBETARMSD RESIDUES=3-5,8-10 STYLE=inter TYPE=OPTIMAL LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} LABEL=b2
-ANTIBETARMSD RESIDUES=3-5,8-10 STYLE=inter TYPE=OPTIMAL LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} NUMERICAL_DERIVATIVES LABEL=b2num
+ANTIBETARMSD RESIDUES=3-5,8-10 STYLE=INTER TYPE=OPTIMAL LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12 NOSTRETCH} NUMERICAL_DERIVATIVES LABEL=b2num
 DUMPDERIVATIVES ARG=b2.*  FILE=derivatives2 FMT=%8.3f STRIDE=1
 RESTRAINT ARG=b.lessthan,p.lessthan,a.lessthan,a2,b2.lessthan AT=0,1,2,3,4 KAPPA=1,2,3,4,5 SLOPE=5,4,3,2,1
 
diff --git a/regtest/unittest/Makefile b/regtest/unittest/Makefile
new file mode 100644
index 0000000000..42480767ae
--- /dev/null
+++ b/regtest/unittest/Makefile
@@ -0,0 +1,2 @@
+include ../scripts/module.make
+
diff --git a/regtest/unittest/rt-getGoodNumThreads/Makefile b/regtest/unittest/rt-getGoodNumThreads/Makefile
new file mode 100644
index 0000000000..f61096e589
--- /dev/null
+++ b/regtest/unittest/rt-getGoodNumThreads/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
\ No newline at end of file
diff --git a/regtest/unittest/rt-getGoodNumThreads/config b/regtest/unittest/rt-getGoodNumThreads/config
new file mode 100644
index 0000000000..85ae91b5a7
--- /dev/null
+++ b/regtest/unittest/rt-getGoodNumThreads/config
@@ -0,0 +1,4 @@
+type=make
+
+export PLUMED_NUM_THREADS=4
+export PLUMED_CACHELINE_SIZE=128
\ No newline at end of file
diff --git a/regtest/unittest/rt-getGoodNumThreads/output.reference b/regtest/unittest/rt-getGoodNumThreads/output.reference
new file mode 100644
index 0000000000..1d0391ebb8
--- /dev/null
+++ b/regtest/unittest/rt-getGoodNumThreads/output.reference
@@ -0,0 +1,11 @@
+Plumed reads "PLUMED_CACHELINE_SIZE" correctly: true
+Plumed reads "PLUMED_NUM_THREADS": correctly: true
+Checking getGoodNumThreads
+std::vector version:
+getGoodNumThreads with a small vector returns 1: true
+getGoodNumThreads with returns "PLUMED_NUM_THREADS": true
+Pointer version:
+getGoodNumThreads(pointer) with a small vector returns 1: true
+getGoodNumThreads(pointer) with returns "PLUMED_NUM_THREADS": true
+After setting the number of threads to 3:
+getNumThreads reaturns 3: true
diff --git a/regtest/unittest/rt-getGoodNumThreads/testNumThreads.cpp b/regtest/unittest/rt-getGoodNumThreads/testNumThreads.cpp
new file mode 100644
index 0000000000..d44b788d21
--- /dev/null
+++ b/regtest/unittest/rt-getGoodNumThreads/testNumThreads.cpp
@@ -0,0 +1,53 @@
+#include <cstdlib>
+#include <fstream>
+#include <vector>
+
+#include "plumed/tools/OpenMP.h"
+#include "plumed/tools/Tools.h"
+
+using namespace PLMD;
+
+int main(int, char **) {
+  unsigned cachelineSize;
+  Tools::convert(std::getenv("PLUMED_CACHELINE_SIZE"), cachelineSize);
+
+  unsigned requestedThreads;
+  Tools::convert(std::getenv("PLUMED_NUM_THREADS"), requestedThreads);
+
+  std::ofstream out("output");
+  out << "Plumed reads \"PLUMED_CACHELINE_SIZE\" correctly: "
+      << (OpenMP::getCachelineSize() == cachelineSize ? "true" : "false")
+      << "\n";
+  out << "Plumed reads \"PLUMED_NUM_THREADS\": correctly: "
+      << (OpenMP::getNumThreads() == requestedThreads ? "true" : "false")
+      << "\n";
+  // constexpr auto size_ofDouble= sizeof(double);
+  // out << size_ofDouble <<'\n';
+  out << "Checking getGoodNumThreads\n";
+  out << "std::vector version:\n";
+  std::vector<double> smallv(1);
+  out << "getGoodNumThreads with a small vector returns 1: "
+      << (OpenMP::getGoodNumThreads(smallv) == 1 ? "true" : "false") << '\n';
+  std::vector<double> bigv(cachelineSize);
+  out << "getGoodNumThreads with returns \"PLUMED_NUM_THREADS\": "
+      << (OpenMP::getGoodNumThreads(bigv) == requestedThreads ? "true"
+                                                              : "false")
+      << '\n';
+  out << "Pointer version:\n";
+  // getGoodNumThreads does not access to the values pointed, so passing a
+  // nullptr should not give errors
+  double *ptd = nullptr;
+
+  out << "getGoodNumThreads(pointer) with a small vector returns 1: "
+      << (OpenMP::getGoodNumThreads(ptd, 1) == 1 ? "true" : "false") << '\n';
+  out << "getGoodNumThreads(pointer) with returns \"PLUMED_NUM_THREADS\": "
+      << (OpenMP::getGoodNumThreads(ptd, cachelineSize) == requestedThreads
+              ? "true"
+              : "false")
+      << '\n';
+  out << "After setting the number of threads to 3:\n";
+  OpenMP::setNumThreads(3);
+  out << "getNumThreads reaturns 3: "
+      << (OpenMP::getNumThreads() == 3 ? "true" : "false")
+      << "\n";
+}
\ No newline at end of file
diff --git a/regtest/ves/rt-bf-combined/bf.derivs.data.reference b/regtest/ves/rt-bf-combined/bf.derivs.data.reference
index f8028be14e..fbe4fc91a9 100644
--- a/regtest/ves/rt-bf-combined/bf.derivs.data.reference
+++ b/regtest/ves/rt-bf-combined/bf.derivs.data.reference
@@ -4,303 +4,303 @@
 #! SET max 4.0
 #! SET nbins  300
 #! SET periodic true
-    -4.000000     0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000    -0.785398     1.570796    -2.356194     3.141593    -3.926991     4.712389    -5.497787     6.283185    -7.068583     7.853982
-    -3.973333     0.000000     0.016448    -0.065778     0.147947    -0.262882     0.410482    -0.590619     0.803133    -1.047839     1.324520    -1.632935    -0.785226     1.569418    -2.351545     3.130575    -3.905478     4.675230    -5.438809     6.195196    -6.943379     7.682353
-    -3.946667     0.000000     0.032889    -0.131441     0.295309    -0.523919     0.816467    -1.171923     1.589035    -2.066330     2.602119    -3.194502    -0.784709     1.565287    -2.337615     3.097598    -3.841177     4.564341    -5.263139     5.933692    -6.572203     7.174969
-    -3.920000     0.000000     0.049316    -0.196873     0.441507    -0.781282     1.213507    -1.734746     2.340844    -3.026948     3.787536    -4.616455    -0.783848     1.558410    -2.314460     3.042894    -3.734790     4.381468    -4.974547     5.505997    -5.968202     6.354005
-    -3.893333     0.000000     0.065720    -0.261960     0.585962    -1.033165     1.597251    -2.270211     3.042429    -3.902787     4.838778    -5.836646    -0.782644     1.548799    -2.282170     2.966846    -3.587485     4.129498    -4.579224     4.924091    -5.152776     5.255339
-    -3.866667     0.000000     0.082096    -0.326587     0.728104    -1.277801     1.963495    -2.769873     3.678738    -4.669317     5.718604    -6.801748    -0.781096     1.536471    -2.240874     2.869988    -3.400874     3.812403    -4.085652     4.204272    -4.154809     3.926991
-    -3.840000     0.000000     0.098436    -0.390641     0.867373    -1.513474     2.308227    -3.225852     4.236118    -5.305069     6.395846    -7.469580    -0.779205     1.521447    -2.190734     2.752999    -3.177002     3.435184    -3.504421     3.366699    -3.009656     2.427014
-    -3.813333     0.000000     0.114733    -0.454010     1.003219    -1.738531     2.627670    -3.630958     4.702611    -5.792237     6.846511    -7.810957    -0.776973     1.503754    -2.131949     2.616699    -2.918323     3.003790    -2.848002     2.434832    -1.757885     0.820965
-    -3.786667     0.000000     0.130980    -0.516583     1.135105    -1.951393     2.918323    -3.978802     5.068207    -6.117177     7.054635    -7.810957    -0.774399     1.483423    -2.064749     2.462046    -2.627670     2.525024    -2.130478     1.434771    -0.443840    -0.820965
-    -3.760000     0.000000     0.147169    -0.578249     1.262512    -2.150568     3.177002    -4.263897     5.325064    -6.270787     7.012846    -7.469580    -0.771487     1.460489    -1.989401     2.290122    -2.308227     2.006438    -1.367244     0.394524     0.885928    -2.427014
-    -3.733333     0.000000     0.163293    -0.638900     1.384936    -2.334658     3.400874    -4.481748     5.467670    -6.248765     6.722622    -6.801748    -0.768235     1.434994    -1.906201     2.102136    -1.963495     1.456208    -0.574675    -0.656772     2.184312    -3.926991
-    -3.706667     0.000000     0.179346    -0.698431     1.501895    -2.502373     3.587485    -4.628920     5.492965    -6.051729     6.194247    -5.836646    -0.764647     1.406981    -1.815479     1.899404    -1.597251     0.883014     0.230223    -1.689673     3.405316    -5.255339
-    -3.680000     0.000000     0.195321    -0.756737     1.612926    -2.652534     3.734790    -4.703090     5.400406    -5.685196     5.446437    -4.616455    -0.760723     1.376499    -1.717592     1.683350    -1.213507     0.295893     1.030183    -2.675250     4.505685    -6.354005
-    -3.653333     0.000000     0.211209    -0.813715     1.717592    -2.784091     3.841177    -4.703090     5.191980    -5.159433     4.505685    -3.194502    -0.756466     1.343603    -1.612926     1.455487    -0.816467    -0.295893     1.808039    -3.585899     5.446437    -7.174969
-    -3.626667     0.000000     0.227005    -0.869265     1.815479    -2.896119     3.905478    -4.628920     4.872159    -4.489164     3.405316    -1.632935    -0.751877     1.308350    -1.501895     1.217416    -0.410482    -0.883014     2.547103    -4.396114     6.194247    -7.682353
-    -3.600000     0.000000     0.242701    -0.923291     1.906201    -2.987832     3.926991    -4.481748     4.447803    -3.693164     2.184312     0.000000    -0.746958     1.270801    -1.384936     0.970806     0.000000    -1.456208     3.231518    -5.083204     6.722622    -7.853982
-    -3.573333     0.000000     0.258291    -0.975697     1.989401    -3.058588     3.905478    -4.263897     3.928019    -2.793725     0.885928     1.632935    -0.741711     1.231023    -1.262512     0.717385     0.410482    -2.006438     3.846600    -5.627923     7.012846    -7.682353
-    -3.546667     0.000000     0.273768    -1.026391     2.064749    -3.107891     3.841177    -3.978802     3.323957    -1.816040    -0.443840     3.194502    -0.736140     1.189085    -1.135105     0.458933     0.816467    -2.525024     4.379152    -6.015016     7.054635    -7.174969
-    -3.520000     0.000000     0.289124    -1.075284     2.131949    -3.135393     3.734790    -3.630958     2.648579    -0.787492    -1.757885     4.616455    -0.730245     1.145061    -1.003219     0.197262     1.213507    -3.003790     4.817748    -6.233641     6.846511    -6.354005
-    -3.493333     0.000000     0.304354    -1.122291     2.190734    -3.140904     3.587485    -3.225852     1.916375     0.263112    -3.009656     5.836646    -0.724030     1.099029    -0.867373    -0.065793     1.597251    -3.435184     5.152977    -6.277674     6.395846    -5.255339
-    -3.466667     0.000000     0.319450    -1.167329     2.240874    -3.124383     3.400874    -2.769873     1.143054     1.306348    -4.154809     6.801748    -0.717497     1.051068    -0.728104    -0.328386     1.963495    -3.812403     5.377647    -6.145883     5.718604    -3.926991
-    -3.440000     0.000000     0.334406    -1.210319     2.282170    -3.085946     3.177002    -2.270211     0.345209     2.312995    -5.152776     7.469580    -0.710650     1.001263    -0.585962    -0.588676     2.308227    -4.129498     5.486939    -5.841958     4.838778    -2.427014
-    -3.413333     0.000000     0.349216    -1.251186     2.314460    -3.025864     2.918323    -1.734746    -0.460043     3.254860    -5.968202     7.810957    -0.703490     0.949702    -0.441507    -0.844837     2.627670    -4.381468     5.478506    -5.374412     3.787536    -0.820965
-    -3.386667     0.000000     0.363872    -1.289858     2.337615    -2.944558     2.627670    -1.171923    -1.255424     4.105563    -6.572203     7.810957    -0.696023     0.896475    -0.295309    -1.095071     2.918323    -4.564341     5.352530    -4.756340     2.602119     0.820965
-    -3.360000     0.000000     0.378368    -1.326267     2.351545    -2.842598     2.308227    -0.590619    -2.023870     4.841277    -6.943379     7.469580    -0.688250     0.841675    -0.147947    -1.337625     3.177002    -4.675230     5.111713    -4.005053     1.324520     2.427014
-    -3.333333     0.000000     0.392699    -1.360350     2.356194    -2.720699     1.963495     0.000000    -2.748894     5.441398    -7.068583     6.801748    -0.680175     0.785398     0.000000    -1.570796     3.400874    -4.712389     4.761223    -3.141593    -0.000000     3.926991
-    -3.306667     0.000000     0.406857    -1.392045     2.351545    -2.579716     1.597251     0.590619    -3.414938     5.889116    -6.943379     5.836646    -0.671802     0.727744     0.147947    -1.792950     3.587485    -4.675230     4.308580    -2.190143    -1.324520     5.255339
-    -3.280000     0.000000     0.420837    -1.421299     2.337615    -2.420639     1.213507     1.171923    -4.007714     6.171893    -6.572203     4.616455    -0.663134     0.668813     0.295309    -2.002527     3.734790    -4.564341     3.763494    -1.177352    -2.602119     6.354005
-    -3.253333     0.000000     0.434633    -1.448059     2.314460    -2.244582     0.816467     1.734746    -4.514504     6.281807    -5.968202     3.194502    -0.654175     0.608708     0.441507    -2.198057     3.841177    -4.381468     3.137662    -0.131585    -3.787536     7.174969
-    -3.226667     0.000000     0.448237    -1.472279     2.282170    -2.052781     0.410482     2.270211    -4.924433     6.215781    -5.152776     1.632935    -0.644929     0.547536     0.585962    -2.378170     3.905478    -4.129498     2.444510     0.917867    -4.838778     7.682353
-    -3.200000     0.000000     0.461645    -1.493916     2.240874    -1.846582    -0.000000     2.769873    -5.228706     5.975664    -4.154809    -0.000000    -0.635400     0.485403     0.728104    -2.541602     3.926991    -3.812403     1.698910     1.941611    -5.718604     7.853982
-    -3.173333     0.000000     0.474851    -1.512932     2.190734    -1.627430    -0.410482     3.225852    -5.420796     5.568181    -3.009656    -1.632935    -0.625593     0.422418     0.867373    -2.687206     3.905478    -3.435184     0.916859     2.910975    -6.395846     7.682353
-    -3.146667     0.000000     0.487848    -1.529294     2.131949    -1.396863    -0.816467     3.630958    -5.496581     5.004745    -1.757885    -3.194502    -0.615511     0.358693     1.003219    -2.813961     3.841177    -3.003790     0.115137     3.798808    -6.846511     7.174969
-    -3.120000     0.000000     0.500632    -1.542973     2.064749    -1.156497    -1.213507     3.978802    -5.454435     4.301136    -0.443840    -4.616455    -0.605160     0.294338     1.135105    -2.920979     3.734790    -2.525024    -0.689055     4.580245    -7.054635     6.354005
-    -3.093333     0.000000     0.513195    -1.553945     1.989401    -0.908020    -1.597251     4.263897    -5.295263     3.477062     0.885928    -5.836646    -0.594543     0.229467     1.262512    -3.007508     3.587485    -2.006438    -1.478464     5.233399    -7.012846     5.255339
-    -3.066667     0.000000     0.525534    -1.562191     1.906201    -0.653174    -1.963495     4.481748    -5.022478     2.555602     2.184312    -6.801748    -0.583665     0.164193     1.384936    -3.072941     3.400874    -1.456208    -2.236151     5.739975    -6.722622     3.926991
-    -3.040000     0.000000     0.537642    -1.567697     1.815479    -0.393746    -2.308227     4.628920    -4.641935     1.562565     3.405316    -7.469580    -0.572531     0.098631     1.501895    -3.116820     3.177002    -0.883014    -2.945862     6.085787    -6.194247     2.427014
-    -3.013333     0.000000     0.549514    -1.570452     1.717592    -0.131556    -2.627670     4.703090    -4.161798     0.525763     4.505685    -7.810957    -0.561146     0.032896     1.612926    -3.138837     2.918323    -0.295893    -3.592367     6.261149    -5.446437     0.820965
-    -2.986667     0.000000     0.561146    -1.570452     1.612926     0.131556    -2.918323     4.703090    -3.592367    -0.525763     5.446437    -7.810957    -0.549514    -0.032896     1.717592    -3.138837     2.627670     0.295893    -4.161798     6.261149    -4.505685    -0.820965
-    -2.960000     0.000000     0.572531    -1.567697     1.501895     0.393746    -3.177002     4.628920    -2.945862    -1.562565     6.194247    -7.469580    -0.537642    -0.098631     1.815479    -3.116820     2.308227     0.883014    -4.641935     6.085787    -3.405316    -2.427014
-    -2.933333     0.000000     0.583665    -1.562191     1.384936     0.653174    -3.400874     4.481748    -2.236151    -2.555602     6.722622    -6.801748    -0.525534    -0.164193     1.906201    -3.072941     1.963495     1.456208    -5.022478     5.739975    -2.184312    -3.926991
-    -2.906667     0.000000     0.594543    -1.553945     1.262512     0.908020    -3.587485     4.263897    -1.478464    -3.477062     7.012846    -5.836646    -0.513195    -0.229467     1.989401    -3.007508     1.597251     2.006438    -5.295263     5.233399    -0.885928    -5.255339
-    -2.880000     0.000000     0.605160    -1.542973     1.135105     1.156497    -3.734790     3.978802    -0.689055    -4.301136     7.054635    -4.616455    -0.500632    -0.294338     2.064749    -2.920979     1.213507     2.525024    -5.454435     4.580245     0.443840    -6.354005
-    -2.853333     0.000000     0.615511    -1.529294     1.003219     1.396863    -3.841177     3.630958     0.115137    -5.004745     6.846511    -3.194502    -0.487848    -0.358693     2.131949    -2.813961     0.816467     3.003790    -5.496581     3.798808     1.757885    -7.174969
-    -2.826667     0.000000     0.625593    -1.512932     0.867373     1.627430    -3.905478     3.225852     0.916859    -5.568181     6.395846    -1.632935    -0.474851    -0.422418     2.190734    -2.687206     0.410482     3.435184    -5.420796     2.910975     3.009656    -7.682353
-    -2.800000     0.000000     0.635400    -1.493916     0.728104     1.846582    -3.926991     2.769873     1.698910    -5.975664     5.718604     0.000000    -0.461645    -0.485403     2.240874    -2.541602    -0.000000     3.812403    -5.228706     1.941611     4.154809    -7.853982
-    -2.773333     0.000000     0.644929    -1.472279     0.585962     2.052781    -3.905478     2.270211     2.444510    -6.215781     4.838778     1.632935    -0.448237    -0.547536     2.282170    -2.378170    -0.410482     4.129498    -4.924433     0.917867     5.152776    -7.682353
-    -2.746667     0.000000     0.654175    -1.448059     0.441507     2.244582    -3.841177     1.734746     3.137662    -6.281807     3.787536     3.194502    -0.434633    -0.608708     2.314460    -2.198057    -0.816467     4.381468    -4.514504    -0.131585     5.968202    -7.174969
-    -2.720000     0.000000     0.663134    -1.421299     0.295309     2.420639    -3.734790     1.171923     3.763494    -6.171893     2.602119     4.616455    -0.420837    -0.668813     2.337615    -2.002527    -1.213507     4.564341    -4.007714    -1.177352     6.572203    -6.354005
-    -2.693333     0.000000     0.671802    -1.392045     0.147947     2.579716    -3.587485     0.590619     4.308580    -5.889116     1.324520     5.836646    -0.406857    -0.727744     2.351545    -1.792950    -1.597251     4.675230    -3.414938    -2.190143     6.943379    -5.255339
-    -2.666667     0.000000     0.680175    -1.360350    -0.000000     2.720699    -3.400874    -0.000000     4.761223    -5.441398    -0.000000     6.801748    -0.392699    -0.785398     2.356194    -1.570796    -1.963495     4.712389    -2.748894    -3.141593     7.068583    -3.926991
-    -2.640000     0.000000     0.688250    -1.326267    -0.147947     2.842598    -3.177002    -0.590619     5.111713    -4.841277    -1.324520     7.469580    -0.378368    -0.841675     2.351545    -1.337625    -2.308227     4.675230    -2.023870    -4.005053     6.943379    -2.427014
-    -2.613333     0.000000     0.696023    -1.289858    -0.295309     2.944558    -2.918323    -1.171923     5.352530    -4.105563    -2.602119     7.810957    -0.363872    -0.896475     2.337615    -1.095071    -2.627670     4.564341    -1.255424    -4.756340     6.572203    -0.820965
-    -2.586667     0.000000     0.703490    -1.251186    -0.441507     3.025864    -2.627670    -1.734746     5.478506    -3.254860    -3.787536     7.810957    -0.349216    -0.949702     2.314460    -0.844837    -2.918323     4.381468    -0.460043    -5.374412     5.968202     0.820965
-    -2.560000     0.000000     0.710650    -1.210319    -0.585962     3.085946    -2.308227    -2.270211     5.486939    -2.312995    -4.838778     7.469580    -0.334406    -1.001263     2.282170    -0.588676    -3.177002     4.129498     0.345209    -5.841958     5.152776     2.427014
-    -2.533333     0.000000     0.717497    -1.167329    -0.728104     3.124383    -1.963495    -2.769873     5.377647    -1.306348    -5.718604     6.801748    -0.319450    -1.051068     2.240874    -0.328386    -3.400874     3.812403     1.143054    -6.145883     4.154809     3.926991
-    -2.506667     0.000000     0.724030    -1.122291    -0.867373     3.140904    -1.597251    -3.225852     5.152977    -0.263112    -6.395846     5.836646    -0.304354    -1.099029     2.190734    -0.065793    -3.587485     3.435184     1.916375    -6.277674     3.009656     5.255339
-    -2.480000     0.000000     0.730245    -1.075284    -1.003219     3.135393    -1.213507    -3.630958     4.817748     0.787492    -6.846511     4.616455    -0.289124    -1.145061     2.131949     0.197262    -3.734790     3.003790     2.648579    -6.233641     1.757885     6.354005
-    -2.453333     0.000000     0.736140    -1.026391    -1.135105     3.107891    -0.816467    -3.978802     4.379152     1.816040    -7.054635     3.194502    -0.273768    -1.189085     2.064749     0.458933    -3.841177     2.525024     3.323957    -6.015016     0.443840     7.174969
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-     0.746667     0.000000    -0.434633    -1.448059    -2.314460    -2.244582    -0.816467     1.734746     4.514504     6.281807     5.968202     3.194502     0.654175     0.608708    -0.441507    -2.198057    -3.841177    -4.381468    -3.137662    -0.131585     3.787536     7.174969
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-     0.826667     0.000000    -0.474851    -1.512932    -2.190734    -1.627430     0.410482     3.225852     5.420796     5.568181     3.009656    -1.632935     0.625593     0.422418    -0.867373    -2.687206    -3.905478    -3.435184    -0.916859     2.910975     6.395846     7.682353
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-     0.880000     0.000000    -0.500632    -1.542973    -2.064749    -1.156497     1.213507     3.978802     5.454435     4.301136     0.443840    -4.616455     0.605160     0.294338    -1.135105    -2.920979    -3.734790    -2.525024     0.689055     4.580245     7.054635     6.354005
-     0.906667     0.000000    -0.513195    -1.553945    -1.989401    -0.908020     1.597251     4.263897     5.295263     3.477062    -0.885928    -5.836646     0.594543     0.229467    -1.262512    -3.007508    -3.587485    -2.006438     1.478464     5.233399     7.012846     5.255339
-     0.933333     0.000000    -0.525534    -1.562191    -1.906201    -0.653174     1.963495     4.481748     5.022478     2.555602    -2.184312    -6.801748     0.583665     0.164193    -1.384936    -3.072941    -3.400874    -1.456208     2.236151     5.739975     6.722622     3.926991
-     0.960000     0.000000    -0.537642    -1.567697    -1.815479    -0.393746     2.308227     4.628920     4.641935     1.562565    -3.405316    -7.469580     0.572531     0.098631    -1.501895    -3.116820    -3.177002    -0.883014     2.945862     6.085787     6.194247     2.427014
-     0.986667     0.000000    -0.549514    -1.570452    -1.717592    -0.131556     2.627670     4.703090     4.161798     0.525763    -4.505685    -7.810957     0.561146     0.032896    -1.612926    -3.138837    -2.918323    -0.295893     3.592367     6.261149     5.446437     0.820965
-     1.013333     0.000000    -0.561146    -1.570452    -1.612926     0.131556     2.918323     4.703090     3.592367    -0.525763    -5.446437    -7.810957     0.549514    -0.032896    -1.717592    -3.138837    -2.627670     0.295893     4.161798     6.261149     4.505685    -0.820965
-     1.040000     0.000000    -0.572531    -1.567697    -1.501895     0.393746     3.177002     4.628920     2.945862    -1.562565    -6.194247    -7.469580     0.537642    -0.098631    -1.815479    -3.116820    -2.308227     0.883014     4.641935     6.085787     3.405316    -2.427014
-     1.066667     0.000000    -0.583665    -1.562191    -1.384936     0.653174     3.400874     4.481748     2.236151    -2.555602    -6.722622    -6.801748     0.525534    -0.164193    -1.906201    -3.072941    -1.963495     1.456208     5.022478     5.739975     2.184312    -3.926991
-     1.093333     0.000000    -0.594543    -1.553945    -1.262512     0.908020     3.587485     4.263897     1.478464    -3.477062    -7.012846    -5.836646     0.513195    -0.229467    -1.989401    -3.007508    -1.597251     2.006438     5.295263     5.233399     0.885928    -5.255339
-     1.120000     0.000000    -0.605160    -1.542973    -1.135105     1.156497     3.734790     3.978802     0.689055    -4.301136    -7.054635    -4.616455     0.500632    -0.294338    -2.064749    -2.920979    -1.213507     2.525024     5.454435     4.580245    -0.443840    -6.354005
-     1.146667     0.000000    -0.615511    -1.529294    -1.003219     1.396863     3.841177     3.630958    -0.115137    -5.004745    -6.846511    -3.194502     0.487848    -0.358693    -2.131949    -2.813961    -0.816467     3.003790     5.496581     3.798808    -1.757885    -7.174969
-     1.173333     0.000000    -0.625593    -1.512932    -0.867373     1.627430     3.905478     3.225852    -0.916859    -5.568181    -6.395846    -1.632935     0.474851    -0.422418    -2.190734    -2.687206    -0.410482     3.435184     5.420796     2.910975    -3.009656    -7.682353
-     1.200000     0.000000    -0.635400    -1.493916    -0.728104     1.846582     3.926991     2.769873    -1.698910    -5.975664    -5.718604     0.000000     0.461645    -0.485403    -2.240874    -2.541602     0.000000     3.812403     5.228706     1.941611    -4.154809    -7.853982
-     1.226667     0.000000    -0.644929    -1.472279    -0.585962     2.052781     3.905478     2.270211    -2.444510    -6.215781    -4.838778     1.632935     0.448237    -0.547536    -2.282170    -2.378170     0.410482     4.129498     4.924433     0.917867    -5.152776    -7.682353
-     1.253333     0.000000    -0.654175    -1.448059    -0.441507     2.244582     3.841177     1.734746    -3.137662    -6.281807    -3.787536     3.194502     0.434633    -0.608708    -2.314460    -2.198057     0.816467     4.381468     4.514504    -0.131585    -5.968202    -7.174969
-     1.280000     0.000000    -0.663134    -1.421299    -0.295309     2.420639     3.734790     1.171923    -3.763494    -6.171893    -2.602119     4.616455     0.420837    -0.668813    -2.337615    -2.002527     1.213507     4.564341     4.007714    -1.177352    -6.572203    -6.354005
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-     1.333333     0.000000    -0.680175    -1.360350     0.000000     2.720699     3.400874    -0.000000    -4.761223    -5.441398     0.000000     6.801748     0.392699    -0.785398    -2.356194    -1.570796     1.963495     4.712389     2.748894    -3.141593    -7.068583    -3.926991
-     1.360000     0.000000    -0.688250    -1.326267     0.147947     2.842598     3.177002    -0.590619    -5.111713    -4.841277     1.324520     7.469580     0.378368    -0.841675    -2.351545    -1.337625     2.308227     4.675230     2.023870    -4.005053    -6.943379    -2.427014
-     1.386667     0.000000    -0.696023    -1.289858     0.295309     2.944558     2.918323    -1.171923    -5.352530    -4.105563     2.602119     7.810957     0.363872    -0.896475    -2.337615    -1.095071     2.627670     4.564341     1.255424    -4.756340    -6.572203    -0.820965
-     1.413333     0.000000    -0.703490    -1.251186     0.441507     3.025864     2.627670    -1.734746    -5.478506    -3.254860     3.787536     7.810957     0.349216    -0.949702    -2.314460    -0.844837     2.918323     4.381468     0.460043    -5.374412    -5.968202     0.820965
-     1.440000     0.000000    -0.710650    -1.210319     0.585962     3.085946     2.308227    -2.270211    -5.486939    -2.312995     4.838778     7.469580     0.334406    -1.001263    -2.282170    -0.588676     3.177002     4.129498    -0.345209    -5.841958    -5.152776     2.427014
-     1.466667     0.000000    -0.717497    -1.167329     0.728104     3.124383     1.963495    -2.769873    -5.377647    -1.306348     5.718604     6.801748     0.319450    -1.051068    -2.240874    -0.328386     3.400874     3.812403    -1.143054    -6.145883    -4.154809     3.926991
-     1.493333     0.000000    -0.724030    -1.122291     0.867373     3.140904     1.597251    -3.225852    -5.152977    -0.263112     6.395846     5.836646     0.304354    -1.099029    -2.190734    -0.065793     3.587485     3.435184    -1.916375    -6.277674    -3.009656     5.255339
-     1.520000     0.000000    -0.730245    -1.075284     1.003219     3.135393     1.213507    -3.630958    -4.817748     0.787492     6.846511     4.616455     0.289124    -1.145061    -2.131949     0.197262     3.734790     3.003790    -2.648579    -6.233641    -1.757885     6.354005
-     1.546667     0.000000    -0.736140    -1.026391     1.135105     3.107891     0.816467    -3.978802    -4.379152     1.816040     7.054635     3.194502     0.273768    -1.189085    -2.064749     0.458933     3.841177     2.525024    -3.323957    -6.015016    -0.443840     7.174969
-     1.573333     0.000000    -0.741711    -0.975697     1.262512     3.058588     0.410482    -4.263897    -3.846600     2.793725     7.012846     1.632935     0.258291    -1.231023    -1.989401     0.717385     3.905478     2.006438    -3.928019    -5.627923     0.885928     7.682353
-     1.600000     0.000000    -0.746958    -0.923291     1.384936     2.987832    -0.000000    -4.481748    -3.231518     3.693164     6.722622    -0.000000     0.242701    -1.270801    -1.906201     0.970806     3.926991     1.456208    -4.447803    -5.083204     2.184312     7.853982
-     1.626667     0.000000    -0.751877    -0.869265     1.501895     2.896119    -0.410482    -4.628920    -2.547103     4.489164     6.194247    -1.632935     0.227005    -1.308350    -1.815479     1.217416     3.905478     0.883014    -4.872159    -4.396114     3.405316     7.682353
-     1.653333     0.000000    -0.756466    -0.813715     1.612926     2.784091    -0.816467    -4.703090    -1.808039     5.159433     5.446437    -3.194502     0.211209    -1.343603    -1.717592     1.455487     3.841177     0.295893    -5.191980    -3.585899     4.505685     7.174969
-     1.680000     0.000000    -0.760723    -0.756737     1.717592     2.652534    -1.213507    -4.703090    -1.030183     5.685196     4.505685    -4.616455     0.195321    -1.376499    -1.612926     1.683350     3.734790    -0.295893    -5.400406    -2.675250     5.446437     6.354005
-     1.706667     0.000000    -0.764647    -0.698431     1.815479     2.502373    -1.597251    -4.628920    -0.230223     6.051729     3.405316    -5.836646     0.179346    -1.406981    -1.501895     1.899404     3.587485    -0.883014    -5.492965    -1.689673     6.194247     5.255339
-     1.733333     0.000000    -0.768235    -0.638900     1.906201     2.334658    -1.963495    -4.481748     0.574675     6.248765     2.184312    -6.801748     0.163293    -1.434994    -1.384936     2.102136     3.400874    -1.456208    -5.467670    -0.656772     6.722622     3.926991
-     1.760000     0.000000    -0.771487    -0.578249     1.989401     2.150568    -2.308227    -4.263897     1.367244     6.270787     0.885928    -7.469580     0.147169    -1.460489    -1.262512     2.290122     3.177002    -2.006438    -5.325064     0.394524     7.012846     2.427014
-     1.786667     0.000000    -0.774399    -0.516583     2.064749     1.951393    -2.627670    -3.978802     2.130478     6.117177    -0.443840    -7.810957     0.130980    -1.483423    -1.135105     2.462046     2.918323    -2.525024    -5.068207     1.434771     7.054635     0.820965
-     1.813333     0.000000    -0.776973    -0.454010     2.131949     1.738531    -2.918323    -3.630958     2.848002     5.792237    -1.757885    -7.810957     0.114733    -1.503754    -1.003219     2.616699     2.627670    -3.003790    -4.702611     2.434832     6.846511    -0.820965
-     1.840000     0.000000    -0.779205    -0.390641     2.190734     1.513474    -3.177002    -3.225852     3.504421     5.305069    -3.009656    -7.469580     0.098436    -1.521447    -0.867373     2.752999     2.308227    -3.435184    -4.236118     3.366699     6.395846    -2.427014
-     1.866667     0.000000    -0.781096    -0.326587     2.240874     1.277801    -3.400874    -2.769873     4.085652     4.669317    -4.154809    -6.801748     0.082096    -1.536471    -0.728104     2.869988     1.963495    -3.812403    -3.678738     4.204272     5.718604    -3.926991
-     1.893333     0.000000    -0.782644    -0.261960     2.282170     1.033165    -3.587485    -2.270211     4.579224     3.902787    -5.152776    -5.836646     0.065720    -1.548799    -0.585962     2.966846     1.597251    -4.129498    -3.042429     4.924091     4.838778    -5.255339
-     1.920000     0.000000    -0.783848    -0.196873     2.314460     0.781282    -3.734790    -1.734746     4.974547     3.026948    -5.968202    -4.616455     0.049316    -1.558410    -0.441507     3.042894     1.213507    -4.381468    -2.340844     5.505997     3.787536    -6.354005
-     1.946667     0.000000    -0.784709    -0.131441     2.337615     0.523919    -3.841177    -1.171923     5.263139     2.066330    -6.572203    -3.194502     0.032889    -1.565287    -0.295309     3.097598     0.816467    -4.564341    -1.589035     5.933692     2.602119    -7.174969
-     1.973333     0.000000    -0.785226    -0.065778     2.351545     0.262882    -3.905478    -0.590619     5.438809     1.047839    -6.943379    -1.632935     0.016448    -1.569418    -0.147947     3.130575     0.410482    -4.675230    -0.803133     6.195196     1.324520    -7.682353
-     2.000000     0.000000    -0.785398    -0.000000     2.356194     0.000000    -3.926991    -0.000000     5.497787     0.000000    -7.068583    -0.000000     0.000000    -1.570796    -0.000000     3.141593     0.000000    -4.712389    -0.000000     6.283185     0.000000    -7.853982
-     2.026667     0.000000    -0.785226     0.065778     2.351545    -0.262882    -3.905478     0.590619     5.438809    -1.047839    -6.943379     1.632935    -0.016448    -1.569418     0.147947     3.130575    -0.410482    -4.675230     0.803133     6.195196    -1.324520    -7.682353
-     2.053333     0.000000    -0.784709     0.131441     2.337615    -0.523919    -3.841177     1.171923     5.263139    -2.066330    -6.572203     3.194502    -0.032889    -1.565287     0.295309     3.097598    -0.816467    -4.564341     1.589035     5.933692    -2.602119    -7.174969
-     2.080000     0.000000    -0.783848     0.196873     2.314460    -0.781282    -3.734790     1.734746     4.974547    -3.026948    -5.968202     4.616455    -0.049316    -1.558410     0.441507     3.042894    -1.213507    -4.381468     2.340844     5.505997    -3.787536    -6.354005
-     2.106667     0.000000    -0.782644     0.261960     2.282170    -1.033165    -3.587485     2.270211     4.579224    -3.902787    -5.152776     5.836646    -0.065720    -1.548799     0.585962     2.966846    -1.597251    -4.129498     3.042429     4.924091    -4.838778    -5.255339
-     2.133333     0.000000    -0.781096     0.326587     2.240874    -1.277801    -3.400874     2.769873     4.085652    -4.669317    -4.154809     6.801748    -0.082096    -1.536471     0.728104     2.869988    -1.963495    -3.812403     3.678738     4.204272    -5.718604    -3.926991
-     2.160000     0.000000    -0.779205     0.390641     2.190734    -1.513474    -3.177002     3.225852     3.504421    -5.305069    -3.009656     7.469580    -0.098436    -1.521447     0.867373     2.752999    -2.308227    -3.435184     4.236118     3.366699    -6.395846    -2.427014
-     2.186667     0.000000    -0.776973     0.454010     2.131949    -1.738531    -2.918323     3.630958     2.848002    -5.792237    -1.757885     7.810957    -0.114733    -1.503754     1.003219     2.616699    -2.627670    -3.003790     4.702611     2.434832    -6.846511    -0.820965
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-     2.426667     0.000000    -0.741711     0.975697     1.262512    -3.058588     0.410482     4.263897    -3.846600    -2.793725     7.012846    -1.632935    -0.258291    -1.231023     1.989401     0.717385    -3.905478     2.006438     3.928019    -5.627923    -0.885928     7.682353
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-     2.506667     0.000000    -0.724030     1.122291     0.867373    -3.140904     1.597251     3.225852    -5.152977     0.263112     6.395846    -5.836646    -0.304354    -1.099029     2.190734    -0.065793    -3.587485     3.435184     1.916375    -6.277674     3.009656     5.255339
-     2.533333     0.000000    -0.717497     1.167329     0.728104    -3.124383     1.963495     2.769873    -5.377647     1.306348     5.718604    -6.801748    -0.319450    -1.051068     2.240874    -0.328386    -3.400874     3.812403     1.143054    -6.145883     4.154809     3.926991
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-     2.586667     0.000000    -0.703490     1.251186     0.441507    -3.025864     2.627670     1.734746    -5.478506     3.254860     3.787536    -7.810957    -0.349216    -0.949702     2.314460    -0.844837    -2.918323     4.381468    -0.460043    -5.374412     5.968202     0.820965
-     2.613333     0.000000    -0.696023     1.289858     0.295309    -2.944558     2.918323     1.171923    -5.352530     4.105563     2.602119    -7.810957    -0.363872    -0.896475     2.337615    -1.095071    -2.627670     4.564341    -1.255424    -4.756340     6.572203    -0.820965
-     2.640000     0.000000    -0.688250     1.326267     0.147947    -2.842598     3.177002     0.590619    -5.111713     4.841277     1.324520    -7.469580    -0.378368    -0.841675     2.351545    -1.337625    -2.308227     4.675230    -2.023870    -4.005053     6.943379    -2.427014
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-     2.746667     0.000000    -0.654175     1.448059    -0.441507    -2.244582     3.841177    -1.734746    -3.137662     6.281807    -3.787536    -3.194502    -0.434633    -0.608708     2.314460    -2.198057    -0.816467     4.381468    -4.514504    -0.131585     5.968202    -7.174969
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-     2.826667     0.000000    -0.625593     1.512932    -0.867373    -1.627430     3.905478    -3.225852    -0.916859     5.568181    -6.395846     1.632935    -0.474851    -0.422418     2.190734    -2.687206     0.410482     3.435184    -5.420796     2.910975     3.009656    -7.682353
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-     2.960000     0.000000    -0.572531     1.567697    -1.501895    -0.393746     3.177002    -4.628920     2.945862     1.562565    -6.194247     7.469580    -0.537642    -0.098631     1.815479    -3.116820     2.308227     0.883014    -4.641935     6.085787    -3.405316    -2.427014
-     2.986667     0.000000    -0.561146     1.570452    -1.612926    -0.131556     2.918323    -4.703090     3.592367     0.525763    -5.446437     7.810957    -0.549514    -0.032896     1.717592    -3.138837     2.627670     0.295893    -4.161798     6.261149    -4.505685    -0.820965
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-     3.040000     0.000000    -0.537642     1.567697    -1.815479     0.393746     2.308227    -4.628920     4.641935    -1.562565    -3.405316     7.469580    -0.572531     0.098631     1.501895    -3.116820     3.177002    -0.883014    -2.945862     6.085787    -6.194247     2.427014
-     3.066667     0.000000    -0.525534     1.562191    -1.906201     0.653174     1.963495    -4.481748     5.022478    -2.555602    -2.184312     6.801748    -0.583665     0.164193     1.384936    -3.072941     3.400874    -1.456208    -2.236151     5.739975    -6.722622     3.926991
-     3.093333     0.000000    -0.513195     1.553945    -1.989401     0.908020     1.597251    -4.263897     5.295263    -3.477062    -0.885928     5.836646    -0.594543     0.229467     1.262512    -3.007508     3.587485    -2.006438    -1.478464     5.233399    -7.012846     5.255339
-     3.120000     0.000000    -0.500632     1.542973    -2.064749     1.156497     1.213507    -3.978802     5.454435    -4.301136     0.443840     4.616455    -0.605160     0.294338     1.135105    -2.920979     3.734790    -2.525024    -0.689055     4.580245    -7.054635     6.354005
-     3.146667     0.000000    -0.487848     1.529294    -2.131949     1.396863     0.816467    -3.630958     5.496581    -5.004745     1.757885     3.194502    -0.615511     0.358693     1.003219    -2.813961     3.841177    -3.003790     0.115137     3.798808    -6.846511     7.174969
-     3.173333     0.000000    -0.474851     1.512932    -2.190734     1.627430     0.410482    -3.225852     5.420796    -5.568181     3.009656     1.632935    -0.625593     0.422418     0.867373    -2.687206     3.905478    -3.435184     0.916859     2.910975    -6.395846     7.682353
-     3.200000     0.000000    -0.461645     1.493916    -2.240874     1.846582     0.000000    -2.769873     5.228706    -5.975664     4.154809     0.000000    -0.635400     0.485403     0.728104    -2.541602     3.926991    -3.812403     1.698910     1.941611    -5.718604     7.853982
-     3.226667     0.000000    -0.448237     1.472279    -2.282170     2.052781    -0.410482    -2.270211     4.924433    -6.215781     5.152776    -1.632935    -0.644929     0.547536     0.585962    -2.378170     3.905478    -4.129498     2.444510     0.917867    -4.838778     7.682353
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-     3.360000     0.000000    -0.378368     1.326267    -2.351545     2.842598    -2.308227     0.590619     2.023870    -4.841277     6.943379    -7.469580    -0.688250     0.841675    -0.147947    -1.337625     3.177002    -4.675230     5.111713    -4.005053     1.324520     2.427014
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+       2.6667       0.0000      -0.6802       1.3603      -0.0000      -2.7207       3.4009      -0.0000      -4.7612       5.4414      -0.0000      -6.8017      -0.3927      -0.7854       2.3562      -1.5708      -1.9635       4.7124      -2.7489      -3.1416       7.0686      -3.9270
+       2.6933       0.0000      -0.6718       1.3920      -0.1479      -2.5797       3.5875      -0.5906      -4.3086       5.8891      -1.3245      -5.8366      -0.4069      -0.7277       2.3515      -1.7929      -1.5973       4.6752      -3.4149      -2.1901       6.9434      -5.2553
+       2.7200       0.0000      -0.6631       1.4213      -0.2953      -2.4206       3.7348      -1.1719      -3.7635       6.1719      -2.6021      -4.6165      -0.4208      -0.6688       2.3376      -2.0025      -1.2135       4.5643      -4.0077      -1.1774       6.5722      -6.3540
+       2.7467       0.0000      -0.6542       1.4481      -0.4415      -2.2446       3.8412      -1.7347      -3.1377       6.2818      -3.7875      -3.1945      -0.4346      -0.6087       2.3145      -2.1981      -0.8165       4.3815      -4.5145      -0.1316       5.9682      -7.1750
+       2.7733       0.0000      -0.6449       1.4723      -0.5860      -2.0528       3.9055      -2.2702      -2.4445       6.2158      -4.8388      -1.6329      -0.4482      -0.5475       2.2822      -2.3782      -0.4105       4.1295      -4.9244       0.9179       5.1528      -7.6824
+       2.8000       0.0000      -0.6354       1.4939      -0.7281      -1.8466       3.9270      -2.7699      -1.6989       5.9757      -5.7186       0.0000      -0.4616      -0.4854       2.2409      -2.5416       0.0000       3.8124      -5.2287       1.9416       4.1548      -7.8540
+       2.8267       0.0000      -0.6256       1.5129      -0.8674      -1.6274       3.9055      -3.2259      -0.9169       5.5682      -6.3958       1.6329      -0.4749      -0.4224       2.1907      -2.6872       0.4105       3.4352      -5.4208       2.9110       3.0097      -7.6824
+       2.8533       0.0000      -0.6155       1.5293      -1.0032      -1.3969       3.8412      -3.6310      -0.1151       5.0047      -6.8465       3.1945      -0.4878      -0.3587       2.1319      -2.8140       0.8165       3.0038      -5.4966       3.7988       1.7579      -7.1750
+       2.8800       0.0000      -0.6052       1.5430      -1.1351      -1.1565       3.7348      -3.9788       0.6891       4.3011      -7.0546       4.6165      -0.5006      -0.2943       2.0647      -2.9210       1.2135       2.5250      -5.4544       4.5802       0.4438      -6.3540
+       2.9067       0.0000      -0.5945       1.5539      -1.2625      -0.9080       3.5875      -4.2639       1.4785       3.4771      -7.0128       5.8366      -0.5132      -0.2295       1.9894      -3.0075       1.5973       2.0064      -5.2953       5.2334      -0.8859      -5.2553
+       2.9333       0.0000      -0.5837       1.5622      -1.3849      -0.6532       3.4009      -4.4817       2.2362       2.5556      -6.7226       6.8017      -0.5255      -0.1642       1.9062      -3.0729       1.9635       1.4562      -5.0225       5.7400      -2.1843      -3.9270
+       2.9600       0.0000      -0.5725       1.5677      -1.5019      -0.3937       3.1770      -4.6289       2.9459       1.5626      -6.1942       7.4696      -0.5376      -0.0986       1.8155      -3.1168       2.3082       0.8830      -4.6419       6.0858      -3.4053      -2.4270
+       2.9867       0.0000      -0.5611       1.5705      -1.6129      -0.1316       2.9183      -4.7031       3.5924       0.5258      -5.4464       7.8110      -0.5495      -0.0329       1.7176      -3.1388       2.6277       0.2959      -4.1618       6.2611      -4.5057      -0.8210
+       3.0133       0.0000      -0.5495       1.5705      -1.7176       0.1316       2.6277      -4.7031       4.1618      -0.5258      -4.5057       7.8110      -0.5611       0.0329       1.6129      -3.1388       2.9183      -0.2959      -3.5924       6.2611      -5.4464       0.8210
+       3.0400       0.0000      -0.5376       1.5677      -1.8155       0.3937       2.3082      -4.6289       4.6419      -1.5626      -3.4053       7.4696      -0.5725       0.0986       1.5019      -3.1168       3.1770      -0.8830      -2.9459       6.0858      -6.1942       2.4270
+       3.0667       0.0000      -0.5255       1.5622      -1.9062       0.6532       1.9635      -4.4817       5.0225      -2.5556      -2.1843       6.8017      -0.5837       0.1642       1.3849      -3.0729       3.4009      -1.4562      -2.2362       5.7400      -6.7226       3.9270
+       3.0933       0.0000      -0.5132       1.5539      -1.9894       0.9080       1.5973      -4.2639       5.2953      -3.4771      -0.8859       5.8366      -0.5945       0.2295       1.2625      -3.0075       3.5875      -2.0064      -1.4785       5.2334      -7.0128       5.2553
+       3.1200       0.0000      -0.5006       1.5430      -2.0647       1.1565       1.2135      -3.9788       5.4544      -4.3011       0.4438       4.6165      -0.6052       0.2943       1.1351      -2.9210       3.7348      -2.5250      -0.6891       4.5802      -7.0546       6.3540
+       3.1467       0.0000      -0.4878       1.5293      -2.1319       1.3969       0.8165      -3.6310       5.4966      -5.0047       1.7579       3.1945      -0.6155       0.3587       1.0032      -2.8140       3.8412      -3.0038       0.1151       3.7988      -6.8465       7.1750
+       3.1733       0.0000      -0.4749       1.5129      -2.1907       1.6274       0.4105      -3.2259       5.4208      -5.5682       3.0097       1.6329      -0.6256       0.4224       0.8674      -2.6872       3.9055      -3.4352       0.9169       2.9110      -6.3958       7.6824
+       3.2000       0.0000      -0.4616       1.4939      -2.2409       1.8466       0.0000      -2.7699       5.2287      -5.9757       4.1548       0.0000      -0.6354       0.4854       0.7281      -2.5416       3.9270      -3.8124       1.6989       1.9416      -5.7186       7.8540
+       3.2267       0.0000      -0.4482       1.4723      -2.2822       2.0528      -0.4105      -2.2702       4.9244      -6.2158       5.1528      -1.6329      -0.6449       0.5475       0.5860      -2.3782       3.9055      -4.1295       2.4445       0.9179      -4.8388       7.6824
+       3.2533       0.0000      -0.4346       1.4481      -2.3145       2.2446      -0.8165      -1.7347       4.5145      -6.2818       5.9682      -3.1945      -0.6542       0.6087       0.4415      -2.1981       3.8412      -4.3815       3.1377      -0.1316      -3.7875       7.1750
+       3.2800       0.0000      -0.4208       1.4213      -2.3376       2.4206      -1.2135      -1.1719       4.0077      -6.1719       6.5722      -4.6165      -0.6631       0.6688       0.2953      -2.0025       3.7348      -4.5643       3.7635      -1.1774      -2.6021       6.3540
+       3.3067       0.0000      -0.4069       1.3920      -2.3515       2.5797      -1.5973      -0.5906       3.4149      -5.8891       6.9434      -5.8366      -0.6718       0.7277       0.1479      -1.7929       3.5875      -4.6752       4.3086      -2.1901      -1.3245       5.2553
+       3.3333       0.0000      -0.3927       1.3603      -2.3562       2.7207      -1.9635       0.0000       2.7489      -5.4414       7.0686      -6.8017      -0.6802       0.7854      -0.0000      -1.5708       3.4009      -4.7124       4.7612      -3.1416       0.0000       3.9270
+       3.3600       0.0000      -0.3784       1.3263      -2.3515       2.8426      -2.3082       0.5906       2.0239      -4.8413       6.9434      -7.4696      -0.6882       0.8417      -0.1479      -1.3376       3.1770      -4.6752       5.1117      -4.0051       1.3245       2.4270
+       3.3867       0.0000      -0.3639       1.2899      -2.3376       2.9446      -2.6277       1.1719       1.2554      -4.1056       6.5722      -7.8110      -0.6960       0.8965      -0.2953      -1.0951       2.9183      -4.5643       5.3525      -4.7563       2.6021       0.8210
+       3.4133       0.0000      -0.3492       1.2512      -2.3145       3.0259      -2.9183       1.7347       0.4600      -3.2549       5.9682      -7.8110      -0.7035       0.9497      -0.4415      -0.8448       2.6277      -4.3815       5.4785      -5.3744       3.7875      -0.8210
+       3.4400       0.0000      -0.3344       1.2103      -2.2822       3.0859      -3.1770       2.2702      -0.3452      -2.3130       5.1528      -7.4696      -0.7106       1.0013      -0.5860      -0.5887       2.3082      -4.1295       5.4869      -5.8420       4.8388      -2.4270
+       3.4667       0.0000      -0.3195       1.1673      -2.2409       3.1244      -3.4009       2.7699      -1.1431      -1.3063       4.1548      -6.8017      -0.7175       1.0511      -0.7281      -0.3284       1.9635      -3.8124       5.3776      -6.1459       5.7186      -3.9270
+       3.4933       0.0000      -0.3044       1.1223      -2.1907       3.1409      -3.5875       3.2259      -1.9164      -0.2631       3.0097      -5.8366      -0.7240       1.0990      -0.8674      -0.0658       1.5973      -3.4352       5.1530      -6.2777       6.3958      -5.2553
+       3.5200       0.0000      -0.2891       1.0753      -2.1319       3.1354      -3.7348       3.6310      -2.6486       0.7875       1.7579      -4.6165      -0.7302       1.1451      -1.0032       0.1973       1.2135      -3.0038       4.8177      -6.2336       6.8465      -6.3540
+       3.5467       0.0000      -0.2738       1.0264      -2.0647       3.1079      -3.8412       3.9788      -3.3240       1.8160       0.4438      -3.1945      -0.7361       1.1891      -1.1351       0.4589       0.8165      -2.5250       4.3792      -6.0150       7.0546      -7.1750
+       3.5733       0.0000      -0.2583       0.9757      -1.9894       3.0586      -3.9055       4.2639      -3.9280       2.7937      -0.8859      -1.6329      -0.7417       1.2310      -1.2625       0.7174       0.4105      -2.0064       3.8466      -5.6279       7.0128      -7.6824
+       3.6000       0.0000      -0.2427       0.9233      -1.9062       2.9878      -3.9270       4.4817      -4.4478       3.6932      -2.1843       0.0000      -0.7470       1.2708      -1.3849       0.9708      -0.0000      -1.4562       3.2315      -5.0832       6.7226      -7.8540
+       3.6267       0.0000      -0.2270       0.8693      -1.8155       2.8961      -3.9055       4.6289      -4.8722       4.4892      -3.4053       1.6329      -0.7519       1.3083      -1.5019       1.2174      -0.4105      -0.8830       2.5471      -4.3961       6.1942      -7.6824
+       3.6533       0.0000      -0.2112       0.8137      -1.7176       2.7841      -3.8412       4.7031      -5.1920       5.1594      -4.5057       3.1945      -0.7565       1.3436      -1.6129       1.4555      -0.8165      -0.2959       1.8080      -3.5859       5.4464      -7.1750
+       3.6800       0.0000      -0.1953       0.7567      -1.6129       2.6525      -3.7348       4.7031      -5.4004       5.6852      -5.4464       4.6165      -0.7607       1.3765      -1.7176       1.6833      -1.2135       0.2959       1.0302      -2.6753       4.5057      -6.3540
+       3.7067       0.0000      -0.1793       0.6984      -1.5019       2.5024      -3.5875       4.6289      -5.4930       6.0517      -6.1942       5.8366      -0.7646       1.4070      -1.8155       1.8994      -1.5973       0.8830       0.2302      -1.6897       3.4053      -5.2553
+       3.7333       0.0000      -0.1633       0.6389      -1.3849       2.3347      -3.4009       4.4817      -5.4677       6.2488      -6.7226       6.8017      -0.7682       1.4350      -1.9062       2.1021      -1.9635       1.4562      -0.5747      -0.6568       2.1843      -3.9270
+       3.7600       0.0000      -0.1472       0.5782      -1.2625       2.1506      -3.1770       4.2639      -5.3251       6.2708      -7.0128       7.4696      -0.7715       1.4605      -1.9894       2.2901      -2.3082       2.0064      -1.3672       0.3945       0.8859      -2.4270
+       3.7867       0.0000      -0.1310       0.5166      -1.1351       1.9514      -2.9183       3.9788      -5.0682       6.1172      -7.0546       7.8110      -0.7744       1.4834      -2.0647       2.4620      -2.6277       2.5250      -2.1305       1.4348      -0.4438      -0.8210
+       3.8133       0.0000      -0.1147       0.4540      -1.0032       1.7385      -2.6277       3.6310      -4.7026       5.7922      -6.8465       7.8110      -0.7770       1.5038      -2.1319       2.6167      -2.9183       3.0038      -2.8480       2.4348      -1.7579       0.8210
+       3.8400       0.0000      -0.0984       0.3906      -0.8674       1.5135      -2.3082       3.2259      -4.2361       5.3051      -6.3958       7.4696      -0.7792       1.5214      -2.1907       2.7530      -3.1770       3.4352      -3.5044       3.3667      -3.0097       2.4270
+       3.8667       0.0000      -0.0821       0.3266      -0.7281       1.2778      -1.9635       2.7699      -3.6787       4.6693      -5.7186       6.8017      -0.7811       1.5365      -2.2409       2.8700      -3.4009       3.8124      -4.0857       4.2043      -4.1548       3.9270
+       3.8933       0.0000      -0.0657       0.2620      -0.5860       1.0332      -1.5973       2.2702      -3.0424       3.9028      -4.8388       5.8366      -0.7826       1.5488      -2.2822       2.9668      -3.5875       4.1295      -4.5792       4.9241      -5.1528       5.2553
+       3.9200       0.0000      -0.0493       0.1969      -0.4415       0.7813      -1.2135       1.7347      -2.3408       3.0269      -3.7875       4.6165      -0.7838       1.5584      -2.3145       3.0429      -3.7348       4.3815      -4.9745       5.5060      -5.9682       6.3540
+       3.9467       0.0000      -0.0329       0.1314      -0.2953       0.5239      -0.8165       1.1719      -1.5890       2.0663      -2.6021       3.1945      -0.7847       1.5653      -2.3376       3.0976      -3.8412       4.5643      -5.2631       5.9337      -6.5722       7.1750
+       3.9733       0.0000      -0.0164       0.0658      -0.1479       0.2629      -0.4105       0.5906      -0.8031       1.0478      -1.3245       1.6329      -0.7852       1.5694      -2.3515       3.1306      -3.9055       4.6752      -5.4388       6.1952      -6.9434       7.6824
diff --git a/regtest/ves/rt-bf-combined/bf.values.data.reference b/regtest/ves/rt-bf-combined/bf.values.data.reference
index 678d528a39..58f793a54a 100644
--- a/regtest/ves/rt-bf-combined/bf.values.data.reference
+++ b/regtest/ves/rt-bf-combined/bf.values.data.reference
@@ -4,303 +4,303 @@
 #! SET max 4.0
 #! SET nbins  300
 #! SET periodic true
-    -4.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000
-    -3.973333     1.000000    -0.999781     0.999123    -0.998027     0.996493    -0.994522     0.992115    -0.989272     0.985996    -0.982287     0.978148    -0.020942     0.041876    -0.062791     0.083678    -0.104528     0.125333    -0.146083     0.166769    -0.187381     0.207912
-    -3.946667     1.000000    -0.999123     0.996493    -0.992115     0.985996    -0.978148     0.968583    -0.957319     0.944376    -0.929776     0.913545    -0.041876     0.083678    -0.125333     0.166769    -0.207912     0.248690    -0.289032     0.328867    -0.368125     0.406737
-    -3.920000     1.000000    -0.998027     0.992115    -0.982287     0.968583    -0.951057     0.929776    -0.904827     0.876307    -0.844328     0.809017    -0.062791     0.125333    -0.187381     0.248690    -0.309017     0.368125    -0.425779     0.481754    -0.535827     0.587785
-    -3.893333     1.000000    -0.996493     0.985996    -0.968583     0.944376    -0.913545     0.876307    -0.832921     0.783693    -0.728969     0.669131    -0.083678     0.166769    -0.248690     0.328867    -0.406737     0.481754    -0.553392     0.621148    -0.684547     0.743145
-    -3.866667     1.000000    -0.994522     0.978148    -0.951057     0.913545    -0.866025     0.809017    -0.743145     0.669131    -0.587785     0.500000    -0.104528     0.207912    -0.309017     0.406737    -0.500000     0.587785    -0.669131     0.743145    -0.809017     0.866025
-    -3.840000     1.000000    -0.992115     0.968583    -0.929776     0.876307    -0.809017     0.728969    -0.637424     0.535827    -0.425779     0.309017    -0.125333     0.248690    -0.368125     0.481754    -0.587785     0.684547    -0.770513     0.844328    -0.904827     0.951057
-    -3.813333     1.000000    -0.989272     0.957319    -0.904827     0.832921    -0.743145     0.637424    -0.518027     0.387516    -0.248690     0.104528    -0.146083     0.289032    -0.425779     0.553392    -0.669131     0.770513    -0.855364     0.921863    -0.968583     0.994522
-    -3.786667     1.000000    -0.985996     0.944376    -0.876307     0.783693    -0.669131     0.535827    -0.387516     0.228351    -0.062791    -0.104528    -0.166769     0.328867    -0.481754     0.621148    -0.743145     0.844328    -0.921863     0.973579    -0.998027     0.994522
-    -3.760000     1.000000    -0.982287     0.929776    -0.844328     0.728969    -0.587785     0.425779    -0.248690     0.062791     0.125333    -0.309017    -0.187381     0.368125    -0.535827     0.684547    -0.809017     0.904827    -0.968583     0.998027    -0.992115     0.951057
-    -3.733333     1.000000    -0.978148     0.913545    -0.809017     0.669131    -0.500000     0.309017    -0.104528    -0.104528     0.309017    -0.500000    -0.207912     0.406737    -0.587785     0.743145    -0.866025     0.951057    -0.994522     0.994522    -0.951057     0.866025
-    -3.706667     1.000000    -0.973579     0.895712    -0.770513     0.604599    -0.406737     0.187381     0.041876    -0.268920     0.481754    -0.669131    -0.228351     0.444635    -0.637424     0.796530    -0.913545     0.982287    -0.999123     0.963163    -0.876307     0.743145
-    -3.680000     1.000000    -0.968583     0.876307    -0.728969     0.535827    -0.309017     0.062791     0.187381    -0.425779     0.637424    -0.809017    -0.248690     0.481754    -0.684547     0.844328    -0.951057     0.998027    -0.982287     0.904827    -0.770513     0.587785
-    -3.653333     1.000000    -0.963163     0.855364    -0.684547     0.463296    -0.207912    -0.062791     0.328867    -0.570714     0.770513    -0.913545    -0.268920     0.518027    -0.728969     0.886204    -0.978148     0.998027    -0.944376     0.821149    -0.637424     0.406737
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-     0.933333     1.000000     0.743145     0.104528    -0.587785    -0.978148    -0.866025    -0.309017     0.406737     0.913545     0.951057     0.500000     0.669131     0.994522     0.809017     0.207912    -0.500000    -0.951057    -0.913545    -0.406737     0.309017     0.866025
-     0.960000     1.000000     0.728969     0.062791    -0.637424    -0.992115    -0.809017    -0.187381     0.535827     0.968583     0.876307     0.309017     0.684547     0.998027     0.770513     0.125333    -0.587785    -0.982287    -0.844328    -0.248690     0.481754     0.951057
-     0.986667     1.000000     0.714473     0.020942    -0.684547    -0.999123    -0.743145    -0.062791     0.653421     0.996493     0.770513     0.104528     0.699663     0.999781     0.728969     0.041876    -0.669131    -0.998027    -0.756995    -0.083678     0.637424     0.994522
-     1.013333     1.000000     0.699663    -0.020942    -0.728969    -0.999123    -0.669131     0.062791     0.756995     0.996493     0.637424    -0.104528     0.714473     0.999781     0.684547    -0.041876    -0.743145    -0.998027    -0.653421     0.083678     0.770513     0.994522
-     1.040000     1.000000     0.684547    -0.062791    -0.770513    -0.992115    -0.587785     0.187381     0.844328     0.968583     0.481754    -0.309017     0.728969     0.998027     0.637424    -0.125333    -0.809017    -0.982287    -0.535827     0.248690     0.876307     0.951057
-     1.066667     1.000000     0.669131    -0.104528    -0.809017    -0.978148    -0.500000     0.309017     0.913545     0.913545     0.309017    -0.500000     0.743145     0.994522     0.587785    -0.207912    -0.866025    -0.951057    -0.406737     0.406737     0.951057     0.866025
-     1.093333     1.000000     0.653421    -0.146083    -0.844328    -0.957319    -0.406737     0.425779     0.963163     0.832921     0.125333    -0.669131     0.756995     0.989272     0.535827    -0.289032    -0.913545    -0.904827    -0.268920     0.553392     0.992115     0.743145
-     1.120000     1.000000     0.637424    -0.187381    -0.876307    -0.929776    -0.309017     0.535827     0.992115     0.728969    -0.062791    -0.809017     0.770513     0.982287     0.481754    -0.368125    -0.951057    -0.844328    -0.125333     0.684547     0.998027     0.587785
-     1.146667     1.000000     0.621148    -0.228351    -0.904827    -0.895712    -0.207912     0.637424     0.999781     0.604599    -0.248690    -0.913545     0.783693     0.973579     0.425779    -0.444635    -0.978148    -0.770513     0.020942     0.796530     0.968583     0.406737
-     1.173333     1.000000     0.604599    -0.268920    -0.929776    -0.855364    -0.104528     0.728969     0.985996     0.463296    -0.425779    -0.978148     0.796530     0.963163     0.368125    -0.518027    -0.994522    -0.684547     0.166769     0.886204     0.904827     0.207912
-     1.200000     1.000000     0.587785    -0.309017    -0.951057    -0.809017     0.000000     0.809017     0.951057     0.309017    -0.587785    -1.000000     0.809017     0.951057     0.309017    -0.587785    -1.000000    -0.587785     0.309017     0.951057     0.809017    -0.000000
-     1.226667     1.000000     0.570714    -0.348572    -0.968583    -0.756995     0.104528     0.876307     0.895712     0.146083    -0.728969    -0.978148     0.821149     0.937282     0.248690    -0.653421    -0.994522    -0.481754     0.444635     0.989272     0.684547    -0.207912
-     1.253333     1.000000     0.553392    -0.387516    -0.982287    -0.699663     0.207912     0.929776     0.821149    -0.020942    -0.844328    -0.913545     0.832921     0.921863     0.187381    -0.714473    -0.978148    -0.368125     0.570714     0.999781     0.535827    -0.406737
-     1.280000     1.000000     0.535827    -0.425779    -0.992115    -0.637424     0.309017     0.968583     0.728969    -0.187381    -0.929776    -0.809017     0.844328     0.904827     0.125333    -0.770513    -0.951057    -0.248690     0.684547     0.982287     0.368125    -0.587785
-     1.306667     1.000000     0.518027    -0.463296    -0.998027    -0.570714     0.406737     0.992115     0.621148    -0.348572    -0.982287    -0.669131     0.855364     0.886204     0.062791    -0.821149    -0.913545    -0.125333     0.783693     0.937282     0.187381    -0.743145
-     1.333333     1.000000     0.500000    -0.500000    -1.000000    -0.500000     0.500000     1.000000     0.500000    -0.500000    -1.000000    -0.500000     0.866025     0.866025    -0.000000    -0.866025    -0.866025     0.000000     0.866025     0.866025    -0.000000    -0.866025
-     1.360000     1.000000     0.481754    -0.535827    -0.998027    -0.425779     0.587785     0.992115     0.368125    -0.637424    -0.982287    -0.309017     0.876307     0.844328    -0.062791    -0.904827    -0.809017     0.125333     0.929776     0.770513    -0.187381    -0.951057
-     1.386667     1.000000     0.463296    -0.570714    -0.992115    -0.348572     0.669131     0.968583     0.228351    -0.756995    -0.929776    -0.104528     0.886204     0.821149    -0.125333    -0.937282    -0.743145     0.248690     0.973579     0.653421    -0.368125    -0.994522
-     1.413333     1.000000     0.444635    -0.604599    -0.982287    -0.268920     0.743145     0.929776     0.083678    -0.855364    -0.844328     0.104528     0.895712     0.796530    -0.187381    -0.963163    -0.669131     0.368125     0.996493     0.518027    -0.535827    -0.994522
-     1.440000     1.000000     0.425779    -0.637424    -0.968583    -0.187381     0.809017     0.876307    -0.062791    -0.929776    -0.728969     0.309017     0.904827     0.770513    -0.248690    -0.982287    -0.587785     0.481754     0.998027     0.368125    -0.684547    -0.951057
-     1.466667     1.000000     0.406737    -0.669131    -0.951057    -0.104528     0.866025     0.809017    -0.207912    -0.978148    -0.587785     0.500000     0.913545     0.743145    -0.309017    -0.994522    -0.500000     0.587785     0.978148     0.207912    -0.809017    -0.866025
-     1.493333     1.000000     0.387516    -0.699663    -0.929776    -0.020942     0.913545     0.728969    -0.348572    -0.999123    -0.425779     0.669131     0.921863     0.714473    -0.368125    -0.999781    -0.406737     0.684547     0.937282     0.041876    -0.904827    -0.743145
-     1.520000     1.000000     0.368125    -0.728969    -0.904827     0.062791     0.951057     0.637424    -0.481754    -0.992115    -0.248690     0.809017     0.929776     0.684547    -0.425779    -0.998027    -0.309017     0.770513     0.876307    -0.125333    -0.968583    -0.587785
-     1.546667     1.000000     0.348572    -0.756995    -0.876307     0.146083     0.978148     0.535827    -0.604599    -0.957319    -0.062791     0.913545     0.937282     0.653421    -0.481754    -0.989272    -0.207912     0.844328     0.796530    -0.289032    -0.998027    -0.406737
-     1.573333     1.000000     0.328867    -0.783693    -0.844328     0.228351     0.994522     0.425779    -0.714473    -0.895712     0.125333     0.978148     0.944376     0.621148    -0.535827    -0.973579    -0.104528     0.904827     0.699663    -0.444635    -0.992115    -0.207912
-     1.600000     1.000000     0.309017    -0.809017    -0.809017     0.309017     1.000000     0.309017    -0.809017    -0.809017     0.309017     1.000000     0.951057     0.587785    -0.587785    -0.951057     0.000000     0.951057     0.587785    -0.587785    -0.951057     0.000000
-     1.626667     1.000000     0.289032    -0.832921    -0.770513     0.387516     0.994522     0.187381    -0.886204    -0.699663     0.481754     0.978148     0.957319     0.553392    -0.637424    -0.921863     0.104528     0.982287     0.463296    -0.714473    -0.876307     0.207912
-     1.653333     1.000000     0.268920    -0.855364    -0.728969     0.463296     0.978148     0.062791    -0.944376    -0.570714     0.637424     0.913545     0.963163     0.518027    -0.684547    -0.886204     0.207912     0.998027     0.328867    -0.821149    -0.770513     0.406737
-     1.680000     1.000000     0.248690    -0.876307    -0.684547     0.535827     0.951057    -0.062791    -0.982287    -0.425779     0.770513     0.809017     0.968583     0.481754    -0.728969    -0.844328     0.309017     0.998027     0.187381    -0.904827    -0.637424     0.587785
-     1.706667     1.000000     0.228351    -0.895712    -0.637424     0.604599     0.913545    -0.187381    -0.999123    -0.268920     0.876307     0.669131     0.973579     0.444635    -0.770513    -0.796530     0.406737     0.982287     0.041876    -0.963163    -0.481754     0.743145
-     1.733333     1.000000     0.207912    -0.913545    -0.587785     0.669131     0.866025    -0.309017    -0.994522    -0.104528     0.951057     0.500000     0.978148     0.406737    -0.809017    -0.743145     0.500000     0.951057    -0.104528    -0.994522    -0.309017     0.866025
-     1.760000     1.000000     0.187381    -0.929776    -0.535827     0.728969     0.809017    -0.425779    -0.968583     0.062791     0.992115     0.309017     0.982287     0.368125    -0.844328    -0.684547     0.587785     0.904827    -0.248690    -0.998027    -0.125333     0.951057
-     1.786667     1.000000     0.166769    -0.944376    -0.481754     0.783693     0.743145    -0.535827    -0.921863     0.228351     0.998027     0.104528     0.985996     0.328867    -0.876307    -0.621148     0.669131     0.844328    -0.387516    -0.973579     0.062791     0.994522
-     1.813333     1.000000     0.146083    -0.957319    -0.425779     0.832921     0.669131    -0.637424    -0.855364     0.387516     0.968583    -0.104528     0.989272     0.289032    -0.904827    -0.553392     0.743145     0.770513    -0.518027    -0.921863     0.248690     0.994522
-     1.840000     1.000000     0.125333    -0.968583    -0.368125     0.876307     0.587785    -0.728969    -0.770513     0.535827     0.904827    -0.309017     0.992115     0.248690    -0.929776    -0.481754     0.809017     0.684547    -0.637424    -0.844328     0.425779     0.951057
-     1.866667     1.000000     0.104528    -0.978148    -0.309017     0.913545     0.500000    -0.809017    -0.669131     0.669131     0.809017    -0.500000     0.994522     0.207912    -0.951057    -0.406737     0.866025     0.587785    -0.743145    -0.743145     0.587785     0.866025
-     1.893333     1.000000     0.083678    -0.985996    -0.248690     0.944376     0.406737    -0.876307    -0.553392     0.783693     0.684547    -0.669131     0.996493     0.166769    -0.968583    -0.328867     0.913545     0.481754    -0.832921    -0.621148     0.728969     0.743145
-     1.920000     1.000000     0.062791    -0.992115    -0.187381     0.968583     0.309017    -0.929776    -0.425779     0.876307     0.535827    -0.809017     0.998027     0.125333    -0.982287    -0.248690     0.951057     0.368125    -0.904827    -0.481754     0.844328     0.587785
-     1.946667     1.000000     0.041876    -0.996493    -0.125333     0.985996     0.207912    -0.968583    -0.289032     0.944376     0.368125    -0.913545     0.999123     0.083678    -0.992115    -0.166769     0.978148     0.248690    -0.957319    -0.328867     0.929776     0.406737
-     1.973333     1.000000     0.020942    -0.999123    -0.062791     0.996493     0.104528    -0.992115    -0.146083     0.985996     0.187381    -0.978148     0.999781     0.041876    -0.998027    -0.083678     0.994522     0.125333    -0.989272    -0.166769     0.982287     0.207912
-     2.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000    -1.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000
-     2.026667     1.000000    -0.020942    -0.999123     0.062791     0.996493    -0.104528    -0.992115     0.146083     0.985996    -0.187381    -0.978148     0.999781    -0.041876    -0.998027     0.083678     0.994522    -0.125333    -0.989272     0.166769     0.982287    -0.207912
-     2.053333     1.000000    -0.041876    -0.996493     0.125333     0.985996    -0.207912    -0.968583     0.289032     0.944376    -0.368125    -0.913545     0.999123    -0.083678    -0.992115     0.166769     0.978148    -0.248690    -0.957319     0.328867     0.929776    -0.406737
-     2.080000     1.000000    -0.062791    -0.992115     0.187381     0.968583    -0.309017    -0.929776     0.425779     0.876307    -0.535827    -0.809017     0.998027    -0.125333    -0.982287     0.248690     0.951057    -0.368125    -0.904827     0.481754     0.844328    -0.587785
-     2.106667     1.000000    -0.083678    -0.985996     0.248690     0.944376    -0.406737    -0.876307     0.553392     0.783693    -0.684547    -0.669131     0.996493    -0.166769    -0.968583     0.328867     0.913545    -0.481754    -0.832921     0.621148     0.728969    -0.743145
-     2.133333     1.000000    -0.104528    -0.978148     0.309017     0.913545    -0.500000    -0.809017     0.669131     0.669131    -0.809017    -0.500000     0.994522    -0.207912    -0.951057     0.406737     0.866025    -0.587785    -0.743145     0.743145     0.587785    -0.866025
-     2.160000     1.000000    -0.125333    -0.968583     0.368125     0.876307    -0.587785    -0.728969     0.770513     0.535827    -0.904827    -0.309017     0.992115    -0.248690    -0.929776     0.481754     0.809017    -0.684547    -0.637424     0.844328     0.425779    -0.951057
-     2.186667     1.000000    -0.146083    -0.957319     0.425779     0.832921    -0.669131    -0.637424     0.855364     0.387516    -0.968583    -0.104528     0.989272    -0.289032    -0.904827     0.553392     0.743145    -0.770513    -0.518027     0.921863     0.248690    -0.994522
-     2.213333     1.000000    -0.166769    -0.944376     0.481754     0.783693    -0.743145    -0.535827     0.921863     0.228351    -0.998027     0.104528     0.985996    -0.328867    -0.876307     0.621148     0.669131    -0.844328    -0.387516     0.973579     0.062791    -0.994522
-     2.240000     1.000000    -0.187381    -0.929776     0.535827     0.728969    -0.809017    -0.425779     0.968583     0.062791    -0.992115     0.309017     0.982287    -0.368125    -0.844328     0.684547     0.587785    -0.904827    -0.248690     0.998027    -0.125333    -0.951057
-     2.266667     1.000000    -0.207912    -0.913545     0.587785     0.669131    -0.866025    -0.309017     0.994522    -0.104528    -0.951057     0.500000     0.978148    -0.406737    -0.809017     0.743145     0.500000    -0.951057    -0.104528     0.994522    -0.309017    -0.866025
-     2.293333     1.000000    -0.228351    -0.895712     0.637424     0.604599    -0.913545    -0.187381     0.999123    -0.268920    -0.876307     0.669131     0.973579    -0.444635    -0.770513     0.796530     0.406737    -0.982287     0.041876     0.963163    -0.481754    -0.743145
-     2.320000     1.000000    -0.248690    -0.876307     0.684547     0.535827    -0.951057    -0.062791     0.982287    -0.425779    -0.770513     0.809017     0.968583    -0.481754    -0.728969     0.844328     0.309017    -0.998027     0.187381     0.904827    -0.637424    -0.587785
-     2.346667     1.000000    -0.268920    -0.855364     0.728969     0.463296    -0.978148     0.062791     0.944376    -0.570714    -0.637424     0.913545     0.963163    -0.518027    -0.684547     0.886204     0.207912    -0.998027     0.328867     0.821149    -0.770513    -0.406737
-     2.373333     1.000000    -0.289032    -0.832921     0.770513     0.387516    -0.994522     0.187381     0.886204    -0.699663    -0.481754     0.978148     0.957319    -0.553392    -0.637424     0.921863     0.104528    -0.982287     0.463296     0.714473    -0.876307    -0.207912
-     2.400000     1.000000    -0.309017    -0.809017     0.809017     0.309017    -1.000000     0.309017     0.809017    -0.809017    -0.309017     1.000000     0.951057    -0.587785    -0.587785     0.951057    -0.000000    -0.951057     0.587785     0.587785    -0.951057     0.000000
-     2.426667     1.000000    -0.328867    -0.783693     0.844328     0.228351    -0.994522     0.425779     0.714473    -0.895712    -0.125333     0.978148     0.944376    -0.621148    -0.535827     0.973579    -0.104528    -0.904827     0.699663     0.444635    -0.992115     0.207912
-     2.453333     1.000000    -0.348572    -0.756995     0.876307     0.146083    -0.978148     0.535827     0.604599    -0.957319     0.062791     0.913545     0.937282    -0.653421    -0.481754     0.989272    -0.207912    -0.844328     0.796530     0.289032    -0.998027     0.406737
-     2.480000     1.000000    -0.368125    -0.728969     0.904827     0.062791    -0.951057     0.637424     0.481754    -0.992115     0.248690     0.809017     0.929776    -0.684547    -0.425779     0.998027    -0.309017    -0.770513     0.876307     0.125333    -0.968583     0.587785
-     2.506667     1.000000    -0.387516    -0.699663     0.929776    -0.020942    -0.913545     0.728969     0.348572    -0.999123     0.425779     0.669131     0.921863    -0.714473    -0.368125     0.999781    -0.406737    -0.684547     0.937282    -0.041876    -0.904827     0.743145
-     2.533333     1.000000    -0.406737    -0.669131     0.951057    -0.104528    -0.866025     0.809017     0.207912    -0.978148     0.587785     0.500000     0.913545    -0.743145    -0.309017     0.994522    -0.500000    -0.587785     0.978148    -0.207912    -0.809017     0.866025
-     2.560000     1.000000    -0.425779    -0.637424     0.968583    -0.187381    -0.809017     0.876307     0.062791    -0.929776     0.728969     0.309017     0.904827    -0.770513    -0.248690     0.982287    -0.587785    -0.481754     0.998027    -0.368125    -0.684547     0.951057
-     2.586667     1.000000    -0.444635    -0.604599     0.982287    -0.268920    -0.743145     0.929776    -0.083678    -0.855364     0.844328     0.104528     0.895712    -0.796530    -0.187381     0.963163    -0.669131    -0.368125     0.996493    -0.518027    -0.535827     0.994522
-     2.613333     1.000000    -0.463296    -0.570714     0.992115    -0.348572    -0.669131     0.968583    -0.228351    -0.756995     0.929776    -0.104528     0.886204    -0.821149    -0.125333     0.937282    -0.743145    -0.248690     0.973579    -0.653421    -0.368125     0.994522
-     2.640000     1.000000    -0.481754    -0.535827     0.998027    -0.425779    -0.587785     0.992115    -0.368125    -0.637424     0.982287    -0.309017     0.876307    -0.844328    -0.062791     0.904827    -0.809017    -0.125333     0.929776    -0.770513    -0.187381     0.951057
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-     2.693333     1.000000    -0.518027    -0.463296     0.998027    -0.570714    -0.406737     0.992115    -0.621148    -0.348572     0.982287    -0.669131     0.855364    -0.886204     0.062791     0.821149    -0.913545     0.125333     0.783693    -0.937282     0.187381     0.743145
-     2.720000     1.000000    -0.535827    -0.425779     0.992115    -0.637424    -0.309017     0.968583    -0.728969    -0.187381     0.929776    -0.809017     0.844328    -0.904827     0.125333     0.770513    -0.951057     0.248690     0.684547    -0.982287     0.368125     0.587785
-     2.746667     1.000000    -0.553392    -0.387516     0.982287    -0.699663    -0.207912     0.929776    -0.821149    -0.020942     0.844328    -0.913545     0.832921    -0.921863     0.187381     0.714473    -0.978148     0.368125     0.570714    -0.999781     0.535827     0.406737
-     2.773333     1.000000    -0.570714    -0.348572     0.968583    -0.756995    -0.104528     0.876307    -0.895712     0.146083     0.728969    -0.978148     0.821149    -0.937282     0.248690     0.653421    -0.994522     0.481754     0.444635    -0.989272     0.684547     0.207912
-     2.800000     1.000000    -0.587785    -0.309017     0.951057    -0.809017     0.000000     0.809017    -0.951057     0.309017     0.587785    -1.000000     0.809017    -0.951057     0.309017     0.587785    -1.000000     0.587785     0.309017    -0.951057     0.809017    -0.000000
-     2.826667     1.000000    -0.604599    -0.268920     0.929776    -0.855364     0.104528     0.728969    -0.985996     0.463296     0.425779    -0.978148     0.796530    -0.963163     0.368125     0.518027    -0.994522     0.684547     0.166769    -0.886204     0.904827    -0.207912
-     2.853333     1.000000    -0.621148    -0.228351     0.904827    -0.895712     0.207912     0.637424    -0.999781     0.604599     0.248690    -0.913545     0.783693    -0.973579     0.425779     0.444635    -0.978148     0.770513     0.020942    -0.796530     0.968583    -0.406737
-     2.880000     1.000000    -0.637424    -0.187381     0.876307    -0.929776     0.309017     0.535827    -0.992115     0.728969     0.062791    -0.809017     0.770513    -0.982287     0.481754     0.368125    -0.951057     0.844328    -0.125333    -0.684547     0.998027    -0.587785
-     2.906667     1.000000    -0.653421    -0.146083     0.844328    -0.957319     0.406737     0.425779    -0.963163     0.832921    -0.125333    -0.669131     0.756995    -0.989272     0.535827     0.289032    -0.913545     0.904827    -0.268920    -0.553392     0.992115    -0.743145
-     2.933333     1.000000    -0.669131    -0.104528     0.809017    -0.978148     0.500000     0.309017    -0.913545     0.913545    -0.309017    -0.500000     0.743145    -0.994522     0.587785     0.207912    -0.866025     0.951057    -0.406737    -0.406737     0.951057    -0.866025
-     2.960000     1.000000    -0.684547    -0.062791     0.770513    -0.992115     0.587785     0.187381    -0.844328     0.968583    -0.481754    -0.309017     0.728969    -0.998027     0.637424     0.125333    -0.809017     0.982287    -0.535827    -0.248690     0.876307    -0.951057
-     2.986667     1.000000    -0.699663    -0.020942     0.728969    -0.999123     0.669131     0.062791    -0.756995     0.996493    -0.637424    -0.104528     0.714473    -0.999781     0.684547     0.041876    -0.743145     0.998027    -0.653421    -0.083678     0.770513    -0.994522
-     3.013333     1.000000    -0.714473     0.020942     0.684547    -0.999123     0.743145    -0.062791    -0.653421     0.996493    -0.770513     0.104528     0.699663    -0.999781     0.728969    -0.041876    -0.669131     0.998027    -0.756995     0.083678     0.637424    -0.994522
-     3.040000     1.000000    -0.728969     0.062791     0.637424    -0.992115     0.809017    -0.187381    -0.535827     0.968583    -0.876307     0.309017     0.684547    -0.998027     0.770513    -0.125333    -0.587785     0.982287    -0.844328     0.248690     0.481754    -0.951057
-     3.066667     1.000000    -0.743145     0.104528     0.587785    -0.978148     0.866025    -0.309017    -0.406737     0.913545    -0.951057     0.500000     0.669131    -0.994522     0.809017    -0.207912    -0.500000     0.951057    -0.913545     0.406737     0.309017    -0.866025
-     3.093333     1.000000    -0.756995     0.146083     0.535827    -0.957319     0.913545    -0.425779    -0.268920     0.832921    -0.992115     0.669131     0.653421    -0.989272     0.844328    -0.289032    -0.406737     0.904827    -0.963163     0.553392     0.125333    -0.743145
-     3.120000     1.000000    -0.770513     0.187381     0.481754    -0.929776     0.951057    -0.535827    -0.125333     0.728969    -0.998027     0.809017     0.637424    -0.982287     0.876307    -0.368125    -0.309017     0.844328    -0.992115     0.684547    -0.062791    -0.587785
-     3.146667     1.000000    -0.783693     0.228351     0.425779    -0.895712     0.978148    -0.637424     0.020942     0.604599    -0.968583     0.913545     0.621148    -0.973579     0.904827    -0.444635    -0.207912     0.770513    -0.999781     0.796530    -0.248690    -0.406737
-     3.173333     1.000000    -0.796530     0.268920     0.368125    -0.855364     0.994522    -0.728969     0.166769     0.463296    -0.904827     0.978148     0.604599    -0.963163     0.929776    -0.518027    -0.104528     0.684547    -0.985996     0.886204    -0.425779    -0.207912
-     3.200000     1.000000    -0.809017     0.309017     0.309017    -0.809017     1.000000    -0.809017     0.309017     0.309017    -0.809017     1.000000     0.587785    -0.951057     0.951057    -0.587785    -0.000000     0.587785    -0.951057     0.951057    -0.587785    -0.000000
-     3.226667     1.000000    -0.821149     0.348572     0.248690    -0.756995     0.994522    -0.876307     0.444635     0.146083    -0.684547     0.978148     0.570714    -0.937282     0.968583    -0.653421     0.104528     0.481754    -0.895712     0.989272    -0.728969     0.207912
-     3.253333     1.000000    -0.832921     0.387516     0.187381    -0.699663     0.978148    -0.929776     0.570714    -0.020942    -0.535827     0.913545     0.553392    -0.921863     0.982287    -0.714473     0.207912     0.368125    -0.821149     0.999781    -0.844328     0.406737
-     3.280000     1.000000    -0.844328     0.425779     0.125333    -0.637424     0.951057    -0.968583     0.684547    -0.187381    -0.368125     0.809017     0.535827    -0.904827     0.992115    -0.770513     0.309017     0.248690    -0.728969     0.982287    -0.929776     0.587785
-     3.306667     1.000000    -0.855364     0.463296     0.062791    -0.570714     0.913545    -0.992115     0.783693    -0.348572    -0.187381     0.669131     0.518027    -0.886204     0.998027    -0.821149     0.406737     0.125333    -0.621148     0.937282    -0.982287     0.743145
-     3.333333     1.000000    -0.866025     0.500000    -0.000000    -0.500000     0.866025    -1.000000     0.866025    -0.500000     0.000000     0.500000     0.500000    -0.866025     1.000000    -0.866025     0.500000    -0.000000    -0.500000     0.866025    -1.000000     0.866025
-     3.360000     1.000000    -0.876307     0.535827    -0.062791    -0.425779     0.809017    -0.992115     0.929776    -0.637424     0.187381     0.309017     0.481754    -0.844328     0.998027    -0.904827     0.587785    -0.125333    -0.368125     0.770513    -0.982287     0.951057
-     3.386667     1.000000    -0.886204     0.570714    -0.125333    -0.348572     0.743145    -0.968583     0.973579    -0.756995     0.368125     0.104528     0.463296    -0.821149     0.992115    -0.937282     0.669131    -0.248690    -0.228351     0.653421    -0.929776     0.994522
-     3.413333     1.000000    -0.895712     0.604599    -0.187381    -0.268920     0.669131    -0.929776     0.996493    -0.855364     0.535827    -0.104528     0.444635    -0.796530     0.982287    -0.963163     0.743145    -0.368125    -0.083678     0.518027    -0.844328     0.994522
-     3.440000     1.000000    -0.904827     0.637424    -0.248690    -0.187381     0.587785    -0.876307     0.998027    -0.929776     0.684547    -0.309017     0.425779    -0.770513     0.968583    -0.982287     0.809017    -0.481754     0.062791     0.368125    -0.728969     0.951057
-     3.466667     1.000000    -0.913545     0.669131    -0.309017    -0.104528     0.500000    -0.809017     0.978148    -0.978148     0.809017    -0.500000     0.406737    -0.743145     0.951057    -0.994522     0.866025    -0.587785     0.207912     0.207912    -0.587785     0.866025
-     3.493333     1.000000    -0.921863     0.699663    -0.368125    -0.020942     0.406737    -0.728969     0.937282    -0.999123     0.904827    -0.669131     0.387516    -0.714473     0.929776    -0.999781     0.913545    -0.684547     0.348572     0.041876    -0.425779     0.743145
-     3.520000     1.000000    -0.929776     0.728969    -0.425779     0.062791     0.309017    -0.637424     0.876307    -0.992115     0.968583    -0.809017     0.368125    -0.684547     0.904827    -0.998027     0.951057    -0.770513     0.481754    -0.125333    -0.248690     0.587785
-     3.546667     1.000000    -0.937282     0.756995    -0.481754     0.146083     0.207912    -0.535827     0.796530    -0.957319     0.998027    -0.913545     0.348572    -0.653421     0.876307    -0.989272     0.978148    -0.844328     0.604599    -0.289032    -0.062791     0.406737
-     3.573333     1.000000    -0.944376     0.783693    -0.535827     0.228351     0.104528    -0.425779     0.699663    -0.895712     0.992115    -0.978148     0.328867    -0.621148     0.844328    -0.973579     0.994522    -0.904827     0.714473    -0.444635     0.125333     0.207912
-     3.600000     1.000000    -0.951057     0.809017    -0.587785     0.309017    -0.000000    -0.309017     0.587785    -0.809017     0.951057    -1.000000     0.309017    -0.587785     0.809017    -0.951057     1.000000    -0.951057     0.809017    -0.587785     0.309017    -0.000000
-     3.626667     1.000000    -0.957319     0.832921    -0.637424     0.387516    -0.104528    -0.187381     0.463296    -0.699663     0.876307    -0.978148     0.289032    -0.553392     0.770513    -0.921863     0.994522    -0.982287     0.886204    -0.714473     0.481754    -0.207912
-     3.653333     1.000000    -0.963163     0.855364    -0.684547     0.463296    -0.207912    -0.062791     0.328867    -0.570714     0.770513    -0.913545     0.268920    -0.518027     0.728969    -0.886204     0.978148    -0.998027     0.944376    -0.821149     0.637424    -0.406737
-     3.680000     1.000000    -0.968583     0.876307    -0.728969     0.535827    -0.309017     0.062791     0.187381    -0.425779     0.637424    -0.809017     0.248690    -0.481754     0.684547    -0.844328     0.951057    -0.998027     0.982287    -0.904827     0.770513    -0.587785
-     3.706667     1.000000    -0.973579     0.895712    -0.770513     0.604599    -0.406737     0.187381     0.041876    -0.268920     0.481754    -0.669131     0.228351    -0.444635     0.637424    -0.796530     0.913545    -0.982287     0.999123    -0.963163     0.876307    -0.743145
-     3.733333     1.000000    -0.978148     0.913545    -0.809017     0.669131    -0.500000     0.309017    -0.104528    -0.104528     0.309017    -0.500000     0.207912    -0.406737     0.587785    -0.743145     0.866025    -0.951057     0.994522    -0.994522     0.951057    -0.866025
-     3.760000     1.000000    -0.982287     0.929776    -0.844328     0.728969    -0.587785     0.425779    -0.248690     0.062791     0.125333    -0.309017     0.187381    -0.368125     0.535827    -0.684547     0.809017    -0.904827     0.968583    -0.998027     0.992115    -0.951057
-     3.786667     1.000000    -0.985996     0.944376    -0.876307     0.783693    -0.669131     0.535827    -0.387516     0.228351    -0.062791    -0.104528     0.166769    -0.328867     0.481754    -0.621148     0.743145    -0.844328     0.921863    -0.973579     0.998027    -0.994522
-     3.813333     1.000000    -0.989272     0.957319    -0.904827     0.832921    -0.743145     0.637424    -0.518027     0.387516    -0.248690     0.104528     0.146083    -0.289032     0.425779    -0.553392     0.669131    -0.770513     0.855364    -0.921863     0.968583    -0.994522
-     3.840000     1.000000    -0.992115     0.968583    -0.929776     0.876307    -0.809017     0.728969    -0.637424     0.535827    -0.425779     0.309017     0.125333    -0.248690     0.368125    -0.481754     0.587785    -0.684547     0.770513    -0.844328     0.904827    -0.951057
-     3.866667     1.000000    -0.994522     0.978148    -0.951057     0.913545    -0.866025     0.809017    -0.743145     0.669131    -0.587785     0.500000     0.104528    -0.207912     0.309017    -0.406737     0.500000    -0.587785     0.669131    -0.743145     0.809017    -0.866025
-     3.893333     1.000000    -0.996493     0.985996    -0.968583     0.944376    -0.913545     0.876307    -0.832921     0.783693    -0.728969     0.669131     0.083678    -0.166769     0.248690    -0.328867     0.406737    -0.481754     0.553392    -0.621148     0.684547    -0.743145
-     3.920000     1.000000    -0.998027     0.992115    -0.982287     0.968583    -0.951057     0.929776    -0.904827     0.876307    -0.844328     0.809017     0.062791    -0.125333     0.187381    -0.248690     0.309017    -0.368125     0.425779    -0.481754     0.535827    -0.587785
-     3.946667     1.000000    -0.999123     0.996493    -0.992115     0.985996    -0.978148     0.968583    -0.957319     0.944376    -0.929776     0.913545     0.041876    -0.083678     0.125333    -0.166769     0.207912    -0.248690     0.289032    -0.328867     0.368125    -0.406737
-     3.973333     1.000000    -0.999781     0.999123    -0.998027     0.996493    -0.994522     0.992115    -0.989272     0.985996    -0.982287     0.978148     0.020942    -0.041876     0.062791    -0.083678     0.104528    -0.125333     0.146083    -0.166769     0.187381    -0.207912
+      -4.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000
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+       2.9600       1.0000      -0.6845      -0.0628       0.7705      -0.9921       0.5878       0.1874      -0.8443       0.9686      -0.4818      -0.3090       0.7290      -0.9980       0.6374       0.1253      -0.8090       0.9823      -0.5358      -0.2487       0.8763      -0.9511
+       2.9867       1.0000      -0.6997      -0.0209       0.7290      -0.9991       0.6691       0.0628      -0.7570       0.9965      -0.6374      -0.1045       0.7145      -0.9998       0.6845       0.0419      -0.7431       0.9980      -0.6534      -0.0837       0.7705      -0.9945
+       3.0133       1.0000      -0.7145       0.0209       0.6845      -0.9991       0.7431      -0.0628      -0.6534       0.9965      -0.7705       0.1045       0.6997      -0.9998       0.7290      -0.0419      -0.6691       0.9980      -0.7570       0.0837       0.6374      -0.9945
+       3.0400       1.0000      -0.7290       0.0628       0.6374      -0.9921       0.8090      -0.1874      -0.5358       0.9686      -0.8763       0.3090       0.6845      -0.9980       0.7705      -0.1253      -0.5878       0.9823      -0.8443       0.2487       0.4818      -0.9511
+       3.0667       1.0000      -0.7431       0.1045       0.5878      -0.9781       0.8660      -0.3090      -0.4067       0.9135      -0.9511       0.5000       0.6691      -0.9945       0.8090      -0.2079      -0.5000       0.9511      -0.9135       0.4067       0.3090      -0.8660
+       3.0933       1.0000      -0.7570       0.1461       0.5358      -0.9573       0.9135      -0.4258      -0.2689       0.8329      -0.9921       0.6691       0.6534      -0.9893       0.8443      -0.2890      -0.4067       0.9048      -0.9632       0.5534       0.1253      -0.7431
+       3.1200       1.0000      -0.7705       0.1874       0.4818      -0.9298       0.9511      -0.5358      -0.1253       0.7290      -0.9980       0.8090       0.6374      -0.9823       0.8763      -0.3681      -0.3090       0.8443      -0.9921       0.6845      -0.0628      -0.5878
+       3.1467       1.0000      -0.7837       0.2284       0.4258      -0.8957       0.9781      -0.6374       0.0209       0.6046      -0.9686       0.9135       0.6211      -0.9736       0.9048      -0.4446      -0.2079       0.7705      -0.9998       0.7965      -0.2487      -0.4067
+       3.1733       1.0000      -0.7965       0.2689       0.3681      -0.8554       0.9945      -0.7290       0.1668       0.4633      -0.9048       0.9781       0.6046      -0.9632       0.9298      -0.5180      -0.1045       0.6845      -0.9860       0.8862      -0.4258      -0.2079
+       3.2000       1.0000      -0.8090       0.3090       0.3090      -0.8090       1.0000      -0.8090       0.3090       0.3090      -0.8090       1.0000       0.5878      -0.9511       0.9511      -0.5878      -0.0000       0.5878      -0.9511       0.9511      -0.5878      -0.0000
+       3.2267       1.0000      -0.8211       0.3486       0.2487      -0.7570       0.9945      -0.8763       0.4446       0.1461      -0.6845       0.9781       0.5707      -0.9373       0.9686      -0.6534       0.1045       0.4818      -0.8957       0.9893      -0.7290       0.2079
+       3.2533       1.0000      -0.8329       0.3875       0.1874      -0.6997       0.9781      -0.9298       0.5707      -0.0209      -0.5358       0.9135       0.5534      -0.9219       0.9823      -0.7145       0.2079       0.3681      -0.8211       0.9998      -0.8443       0.4067
+       3.2800       1.0000      -0.8443       0.4258       0.1253      -0.6374       0.9511      -0.9686       0.6845      -0.1874      -0.3681       0.8090       0.5358      -0.9048       0.9921      -0.7705       0.3090       0.2487      -0.7290       0.9823      -0.9298       0.5878
+       3.3067       1.0000      -0.8554       0.4633       0.0628      -0.5707       0.9135      -0.9921       0.7837      -0.3486      -0.1874       0.6691       0.5180      -0.8862       0.9980      -0.8211       0.4067       0.1253      -0.6211       0.9373      -0.9823       0.7431
+       3.3333       1.0000      -0.8660       0.5000      -0.0000      -0.5000       0.8660      -1.0000       0.8660      -0.5000       0.0000       0.5000       0.5000      -0.8660       1.0000      -0.8660       0.5000      -0.0000      -0.5000       0.8660      -1.0000       0.8660
+       3.3600       1.0000      -0.8763       0.5358      -0.0628      -0.4258       0.8090      -0.9921       0.9298      -0.6374       0.1874       0.3090       0.4818      -0.8443       0.9980      -0.9048       0.5878      -0.1253      -0.3681       0.7705      -0.9823       0.9511
+       3.3867       1.0000      -0.8862       0.5707      -0.1253      -0.3486       0.7431      -0.9686       0.9736      -0.7570       0.3681       0.1045       0.4633      -0.8211       0.9921      -0.9373       0.6691      -0.2487      -0.2284       0.6534      -0.9298       0.9945
+       3.4133       1.0000      -0.8957       0.6046      -0.1874      -0.2689       0.6691      -0.9298       0.9965      -0.8554       0.5358      -0.1045       0.4446      -0.7965       0.9823      -0.9632       0.7431      -0.3681      -0.0837       0.5180      -0.8443       0.9945
+       3.4400       1.0000      -0.9048       0.6374      -0.2487      -0.1874       0.5878      -0.8763       0.9980      -0.9298       0.6845      -0.3090       0.4258      -0.7705       0.9686      -0.9823       0.8090      -0.4818       0.0628       0.3681      -0.7290       0.9511
+       3.4667       1.0000      -0.9135       0.6691      -0.3090      -0.1045       0.5000      -0.8090       0.9781      -0.9781       0.8090      -0.5000       0.4067      -0.7431       0.9511      -0.9945       0.8660      -0.5878       0.2079       0.2079      -0.5878       0.8660
+       3.4933       1.0000      -0.9219       0.6997      -0.3681      -0.0209       0.4067      -0.7290       0.9373      -0.9991       0.9048      -0.6691       0.3875      -0.7145       0.9298      -0.9998       0.9135      -0.6845       0.3486       0.0419      -0.4258       0.7431
+       3.5200       1.0000      -0.9298       0.7290      -0.4258       0.0628       0.3090      -0.6374       0.8763      -0.9921       0.9686      -0.8090       0.3681      -0.6845       0.9048      -0.9980       0.9511      -0.7705       0.4818      -0.1253      -0.2487       0.5878
+       3.5467       1.0000      -0.9373       0.7570      -0.4818       0.1461       0.2079      -0.5358       0.7965      -0.9573       0.9980      -0.9135       0.3486      -0.6534       0.8763      -0.9893       0.9781      -0.8443       0.6046      -0.2890      -0.0628       0.4067
+       3.5733       1.0000      -0.9444       0.7837      -0.5358       0.2284       0.1045      -0.4258       0.6997      -0.8957       0.9921      -0.9781       0.3289      -0.6211       0.8443      -0.9736       0.9945      -0.9048       0.7145      -0.4446       0.1253       0.2079
+       3.6000       1.0000      -0.9511       0.8090      -0.5878       0.3090      -0.0000      -0.3090       0.5878      -0.8090       0.9511      -1.0000       0.3090      -0.5878       0.8090      -0.9511       1.0000      -0.9511       0.8090      -0.5878       0.3090      -0.0000
+       3.6267       1.0000      -0.9573       0.8329      -0.6374       0.3875      -0.1045      -0.1874       0.4633      -0.6997       0.8763      -0.9781       0.2890      -0.5534       0.7705      -0.9219       0.9945      -0.9823       0.8862      -0.7145       0.4818      -0.2079
+       3.6533       1.0000      -0.9632       0.8554      -0.6845       0.4633      -0.2079      -0.0628       0.3289      -0.5707       0.7705      -0.9135       0.2689      -0.5180       0.7290      -0.8862       0.9781      -0.9980       0.9444      -0.8211       0.6374      -0.4067
+       3.6800       1.0000      -0.9686       0.8763      -0.7290       0.5358      -0.3090       0.0628       0.1874      -0.4258       0.6374      -0.8090       0.2487      -0.4818       0.6845      -0.8443       0.9511      -0.9980       0.9823      -0.9048       0.7705      -0.5878
+       3.7067       1.0000      -0.9736       0.8957      -0.7705       0.6046      -0.4067       0.1874       0.0419      -0.2689       0.4818      -0.6691       0.2284      -0.4446       0.6374      -0.7965       0.9135      -0.9823       0.9991      -0.9632       0.8763      -0.7431
+       3.7333       1.0000      -0.9781       0.9135      -0.8090       0.6691      -0.5000       0.3090      -0.1045      -0.1045       0.3090      -0.5000       0.2079      -0.4067       0.5878      -0.7431       0.8660      -0.9511       0.9945      -0.9945       0.9511      -0.8660
+       3.7600       1.0000      -0.9823       0.9298      -0.8443       0.7290      -0.5878       0.4258      -0.2487       0.0628       0.1253      -0.3090       0.1874      -0.3681       0.5358      -0.6845       0.8090      -0.9048       0.9686      -0.9980       0.9921      -0.9511
+       3.7867       1.0000      -0.9860       0.9444      -0.8763       0.7837      -0.6691       0.5358      -0.3875       0.2284      -0.0628      -0.1045       0.1668      -0.3289       0.4818      -0.6211       0.7431      -0.8443       0.9219      -0.9736       0.9980      -0.9945
+       3.8133       1.0000      -0.9893       0.9573      -0.9048       0.8329      -0.7431       0.6374      -0.5180       0.3875      -0.2487       0.1045       0.1461      -0.2890       0.4258      -0.5534       0.6691      -0.7705       0.8554      -0.9219       0.9686      -0.9945
+       3.8400       1.0000      -0.9921       0.9686      -0.9298       0.8763      -0.8090       0.7290      -0.6374       0.5358      -0.4258       0.3090       0.1253      -0.2487       0.3681      -0.4818       0.5878      -0.6845       0.7705      -0.8443       0.9048      -0.9511
+       3.8667       1.0000      -0.9945       0.9781      -0.9511       0.9135      -0.8660       0.8090      -0.7431       0.6691      -0.5878       0.5000       0.1045      -0.2079       0.3090      -0.4067       0.5000      -0.5878       0.6691      -0.7431       0.8090      -0.8660
+       3.8933       1.0000      -0.9965       0.9860      -0.9686       0.9444      -0.9135       0.8763      -0.8329       0.7837      -0.7290       0.6691       0.0837      -0.1668       0.2487      -0.3289       0.4067      -0.4818       0.5534      -0.6211       0.6845      -0.7431
+       3.9200       1.0000      -0.9980       0.9921      -0.9823       0.9686      -0.9511       0.9298      -0.9048       0.8763      -0.8443       0.8090       0.0628      -0.1253       0.1874      -0.2487       0.3090      -0.3681       0.4258      -0.4818       0.5358      -0.5878
+       3.9467       1.0000      -0.9991       0.9965      -0.9921       0.9860      -0.9781       0.9686      -0.9573       0.9444      -0.9298       0.9135       0.0419      -0.0837       0.1253      -0.1668       0.2079      -0.2487       0.2890      -0.3289       0.3681      -0.4067
+       3.9733       1.0000      -0.9998       0.9991      -0.9980       0.9965      -0.9945       0.9921      -0.9893       0.9860      -0.9823       0.9781       0.0209      -0.0419       0.0628      -0.0837       0.1045      -0.1253       0.1461      -0.1668       0.1874      -0.2079
diff --git a/regtest/ves/rt-bf-combined/bf2.derivs.data.reference b/regtest/ves/rt-bf-combined/bf2.derivs.data.reference
index a35074b909..2439d72a00 100644
--- a/regtest/ves/rt-bf-combined/bf2.derivs.data.reference
+++ b/regtest/ves/rt-bf-combined/bf2.derivs.data.reference
@@ -4,304 +4,304 @@
 #! SET max 4.0
 #! SET nbins  301
 #! SET periodic false
-    -4.000000     0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000    -0.785398     1.570796    -2.356194     3.141593    -3.926991     4.712389    -5.497787     6.283185    -7.068583     7.853982     0.250000    -0.750000     1.500000    -2.500000     3.750000    -5.250000     7.000000    -9.000000    11.250000   -13.750000
-    -3.973333     0.000000     0.016448    -0.065778     0.147947    -0.262882     0.410482    -0.590619     0.803133    -1.047839     1.324520    -1.632935    -0.785226     1.569418    -2.351545     3.130575    -3.905478     4.675230    -5.438809     6.195196    -6.943379     7.682353     0.250000    -0.745000     1.475083    -2.425582     3.577322    -4.906942     6.387287    -7.987864     9.675351   -11.414165
-    -3.946667     0.000000     0.032889    -0.131441     0.295309    -0.523919     0.816467    -1.171923     1.589035    -2.066330     2.602119    -3.194502    -0.784709     1.565287    -2.337615     3.097598    -3.841177     4.564341    -5.263139     5.933692    -6.572203     7.174969     0.250000    -0.740000     1.450333    -2.352323     3.409240    -4.577537     5.808309    -7.048955     8.244961    -9.341776
-    -3.920000     0.000000     0.049316    -0.196873     0.441507    -0.781282     1.213507    -1.734746     2.340844    -3.026948     3.787536    -4.616455    -0.783848     1.558410    -2.314460     3.042894    -3.734790     4.381468    -4.974547     5.505997    -5.968202     6.354005     0.250000    -0.735000     1.425750    -2.280215     3.245687    -4.261442     5.261828    -6.179619     6.949500    -7.511501
-    -3.893333     0.000000     0.065720    -0.261960     0.585962    -1.033165     1.597251    -2.270211     3.042429    -3.902787     4.838778    -5.836646    -0.782644     1.548799    -2.282170     2.966846    -3.587485     4.129498    -4.579224     4.924091    -5.152776     5.255339     0.250000    -0.730000     1.401333    -2.209250     3.086592    -3.958321     4.746636    -5.376331     5.780079    -5.903290
-    -3.866667     0.000000     0.082096    -0.326587     0.728104    -1.277801     1.963495    -2.769873     3.678738    -4.669317     5.718604    -6.801748    -0.781096     1.536471    -2.240874     2.869988    -3.400874     3.812403    -4.085652     4.204272    -4.154809     3.926991     0.250000    -0.725000     1.377083    -2.139421     2.931887    -3.667841     4.261554    -4.635687     4.728225    -4.498319
-    -3.840000     0.000000     0.098436    -0.390641     0.867373    -1.513474     2.308227    -3.225852     4.236118    -5.305069     6.395846    -7.469580    -0.779205     1.521447    -2.190734     2.752999    -3.177002     3.435184    -3.504421     3.366699    -3.009656     2.427014     0.250000    -0.720000     1.353000    -2.070720     2.781505    -3.389675     3.805435    -3.954408     3.785879    -3.278928
-    -3.813333     0.000000     0.114733    -0.454010     1.003219    -1.738531     2.627670    -3.630958     4.702611    -5.792237     6.846511    -7.810957    -0.776973     1.503754    -2.131949     2.616699    -2.918323     3.003790    -2.848002     2.434832    -1.757885     0.820965     0.250000    -0.715000     1.329083    -2.003139     2.635378    -3.123500     3.377156    -3.329332     2.945371    -2.228574
-    -3.786667     0.000000     0.130980    -0.516583     1.135105    -1.951393     2.918323    -3.978802     5.068207    -6.117177     7.054635    -7.810957    -0.774399     1.483423    -2.064749     2.462046    -2.627670     2.525024    -2.130478     1.434771    -0.443840    -0.820965     0.250000    -0.710000     1.305333    -1.936670     2.493440    -2.869000     2.975625    -2.757411     2.199413    -1.331778
-    -3.760000     0.000000     0.147169    -0.578249     1.262512    -2.150568     3.177002    -4.263897     5.325064    -6.270787     7.012846    -7.469580    -0.771487     1.460489    -1.989401     2.290122    -2.308227     2.006438    -1.367244     0.394524     0.885928    -2.427014     0.250000    -0.705000     1.281750    -1.871305     2.355623    -2.625861     2.599778    -2.235712     1.541083    -0.574070
-    -3.733333     0.000000     0.163293    -0.638900     1.384936    -2.334658     3.400874    -4.481748     5.467670    -6.248765     6.722622    -6.801748    -0.768235     1.434994    -1.906201     2.102136    -1.963495     1.456208    -0.574675    -0.656772     2.184312    -3.926991     0.250000    -0.700000     1.258333    -1.807037     2.221861    -2.393777     2.248578    -1.761410     0.963814     0.058052
-    -3.706667     0.000000     0.179346    -0.698431     1.501895    -2.502373     3.587485    -4.628920     5.492965    -6.051729     6.194247    -5.836646    -0.764647     1.406981    -1.815479     1.899404    -1.597251     0.883014     0.230223    -1.689673     3.405316    -5.255339     0.250000    -0.695000     1.235083    -1.743858     2.092090    -2.172444     1.921013    -1.331791     0.461378     0.577176
-    -3.680000     0.000000     0.195321    -0.756737     1.612926    -2.652534     3.734790    -4.703090     5.400406    -5.685196     5.446437    -4.616455    -0.760723     1.376499    -1.717592     1.683350    -1.213507     0.295893     1.030183    -2.675250     4.505685    -6.354005     0.250000    -0.690000     1.212000    -1.681760     1.966243    -1.961564     1.616101    -0.944240     0.027875     0.995015
-    -3.653333     0.000000     0.211209    -0.813715     1.717592    -2.784091     3.841177    -4.703090     5.191980    -5.159433     4.505685    -3.194502    -0.756466     1.343603    -1.612926     1.455487    -0.816467    -0.295893     1.808039    -3.585899     5.446437    -7.174969     0.250000    -0.685000     1.189083    -1.620735     1.844257    -1.760845     1.332883    -0.596248    -0.342275     1.322455
-    -3.626667     0.000000     0.227005    -0.869265     1.815479    -2.896119     3.905478    -4.628920     4.872159    -4.489164     3.405316    -1.632935    -0.751877     1.308350    -1.501895     1.217416    -0.410482    -0.883014     2.547103    -4.396114     6.194247    -7.682353     0.250000    -0.680000     1.166333    -1.560776     1.726067    -1.569997     1.070427    -0.285404    -0.654352     1.569593
-    -3.600000     0.000000     0.242701    -0.923291     1.906201    -2.987832     3.926991    -4.481748     4.447803    -3.693164     2.184312     0.000000    -0.746958     1.270801    -1.384936     0.970806     0.000000    -1.456208     3.231518    -5.083204     6.722622    -7.853982     0.250000    -0.675000     1.143750    -1.501875     1.611609    -1.388737     0.827825    -0.009393    -0.913340     1.745782
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-     0.720000     0.000000    -0.420837    -1.421299    -2.337615    -2.420639    -1.213507     1.171923     4.007714     6.171893     6.572203     4.616455     0.663134     0.668813    -0.295309    -2.002527    -3.734790    -4.564341    -3.763494    -1.177352     2.602119     6.354005     0.250000     0.135000    -0.314250    -0.311985     0.266459     0.479900    -0.123707    -0.596172    -0.088865     0.628645
-     0.746667     0.000000    -0.434633    -1.448059    -2.314460    -2.244582    -0.816467     1.734746     4.514504     6.281807     5.968202     3.194502     0.654175     0.608708    -0.441507    -2.198057    -3.841177    -4.381468    -3.137662    -0.131585     3.787536     7.174969     0.250000     0.140000    -0.309667    -0.321544     0.252035     0.489355    -0.096124    -0.597712    -0.128953     0.613308
-     0.773333     0.000000    -0.448237    -1.472279    -2.282170    -2.052781    -0.410482     2.270211     4.924433     6.215781     5.152776     1.632935     0.644929     0.547536    -0.585962    -2.378170    -3.905478    -4.129498    -2.444510     0.917867     4.838778     7.682353     0.250000     0.145000    -0.304917    -0.330885     0.237211     0.497955    -0.068158    -0.597329    -0.168725     0.594834
-     0.800000     0.000000    -0.461645    -1.493916    -2.240874    -1.846582     0.000000     2.769873     5.228706     5.975664     4.154809    -0.000000     0.635400     0.485403    -0.728104    -2.541602    -3.926991    -3.812403    -1.698910     1.941611     5.718604     7.853982     0.250000     0.150000    -0.300000    -0.340000     0.222000     0.505680    -0.039872    -0.595008    -0.208022     0.573288
-     0.826667     0.000000    -0.474851    -1.512932    -2.190734    -1.627430     0.410482     3.225852     5.420796     5.568181     3.009656    -1.632935     0.625593     0.422418    -0.867373    -2.687206    -3.905478    -3.435184    -0.916859     2.910975     6.395846     7.682353     0.250000     0.155000    -0.294917    -0.348882     0.206416     0.512509    -0.011328    -0.590741    -0.246690     0.548749
-     0.853333     0.000000    -0.487848    -1.529294    -2.131949    -1.396863     0.816467     3.630958     5.496581     5.004745     1.757885    -3.194502     0.615511     0.358693    -1.003219    -2.813961    -3.841177    -3.003790    -0.115137     3.798808     6.846511     7.174969     0.250000     0.160000    -0.289667    -0.357523     0.190472     0.518423     0.017409    -0.584525    -0.284569     0.521310
-     0.880000     0.000000    -0.500632    -1.542973    -2.064749    -1.156497     1.213507     3.978802     5.454435     4.301136     0.443840    -4.616455     0.605160     0.294338    -1.135105    -2.920979    -3.734790    -2.525024     0.689055     4.580245     7.054635     6.354005     0.250000     0.165000    -0.284250    -0.365915     0.174185     0.523403     0.046274    -0.576361    -0.321506     0.491079
-     0.906667     0.000000    -0.513195    -1.553945    -1.989401    -0.908020     1.597251     4.263897     5.295263     3.477062    -0.885928    -5.836646     0.594543     0.229467    -1.262512    -3.007508    -3.587485    -2.006438     1.478464     5.233399     7.012846     5.255339     0.250000     0.170000    -0.278667    -0.374050     0.157568     0.527434     0.075200    -0.566256    -0.357347     0.458177
-     0.933333     0.000000    -0.525534    -1.562191    -1.906201    -0.653174     1.963495     4.481748     5.022478     2.555602    -2.184312    -6.801748     0.583665     0.164193    -1.384936    -3.072941    -3.400874    -1.456208     2.236151     5.739975     6.722622     3.926991     0.250000     0.175000    -0.272917    -0.381921     0.140637     0.530499     0.104120    -0.554225    -0.391938     0.422739
-     0.960000     0.000000    -0.537642    -1.567697    -1.815479    -0.393746     2.308227     4.628920     4.641935     1.562565    -3.405316    -7.469580     0.572531     0.098631    -1.501895    -3.116820    -3.177002    -0.883014     2.945862     6.085787     6.194247     2.427014     0.250000     0.180000    -0.267000    -0.389520     0.123409     0.532584     0.132966    -0.540285    -0.425132     0.384916
-     0.986667     0.000000    -0.549514    -1.570452    -1.717592    -0.131556     2.627670     4.703090     4.161798     0.525763    -4.505685    -7.810957     0.561146     0.032896    -1.612926    -3.138837    -2.918323    -0.295893     3.592367     6.261149     5.446437     0.820965     0.250000     0.185000    -0.260917    -0.396839     0.105900     0.533675     0.161669    -0.524461    -0.456783     0.344869
-     1.013333     0.000000    -0.561146    -1.570452    -1.612926     0.131556     2.918323     4.703090     3.592367    -0.525763    -5.446437    -7.810957     0.549514    -0.032896    -1.717592    -3.138837    -2.627670     0.295893     4.161798     6.261149     4.505685    -0.820965     0.250000     0.190000    -0.254667    -0.403870     0.088128     0.533760     0.190159    -0.506782    -0.486747     0.302772
-     1.040000     0.000000    -0.572531    -1.567697    -1.501895     0.393746     3.177002     4.628920     2.945862    -1.562565    -6.194247    -7.469580     0.537642    -0.098631    -1.815479    -3.116820    -2.308227     0.883014     4.641935     6.085787     3.405316    -2.427014     0.250000     0.195000    -0.248250    -0.410605     0.070109     0.532828     0.218366    -0.487285    -0.514887     0.258812
-     1.066667     0.000000    -0.583665    -1.562191    -1.384936     0.653174     3.400874     4.481748     2.236151    -2.555602    -6.722622    -6.801748     0.525534    -0.164193    -1.906201    -3.072941    -1.963495     1.456208     5.022478     5.739975     2.184312    -3.926991     0.250000     0.200000    -0.241667    -0.417037     0.051861     0.530870     0.246220    -0.466011    -0.541070     0.213187
-     1.093333     0.000000    -0.594543    -1.553945    -1.262512     0.908020     3.587485     4.263897     1.478464    -3.477062    -7.012846    -5.836646     0.513195    -0.229467    -1.989401    -3.007508    -1.597251     2.006438     5.295263     5.233399     0.885928    -5.255339     0.250000     0.205000    -0.234917    -0.423158     0.033404     0.527876     0.273649    -0.443007    -0.565168     0.166107
-     1.120000     0.000000    -0.605160    -1.542973    -1.135105     1.156497     3.734790     3.978802     0.689055    -4.301136    -7.054635    -4.616455     0.500632    -0.294338    -2.064749    -2.920979    -1.213507     2.525024     5.454435     4.580245    -0.443840    -6.354005     0.250000     0.210000    -0.228000    -0.428960     0.014755     0.523841     0.300583    -0.418326    -0.587059     0.117789
-     1.146667     0.000000    -0.615511    -1.529294    -1.003219     1.396863     3.841177     3.630958    -0.115137    -5.004745    -6.846511    -3.194502     0.487848    -0.358693    -2.131949    -2.813961    -0.816467     3.003790     5.496581     3.798808    -1.757885    -7.174969     0.250000     0.215000    -0.220917    -0.434435    -0.004065     0.518759     0.326949    -0.392027    -0.606628     0.068463
-     1.173333     0.000000    -0.625593    -1.512932    -0.867373     1.627430     3.905478     3.225852    -0.916859    -5.568181    -6.395846    -1.632935     0.474851    -0.422418    -2.190734    -2.687206    -0.410482     3.435184     5.420796     2.910975    -3.009656    -7.682353     0.250000     0.220000    -0.213667    -0.439576    -0.023037     0.512625     0.352678    -0.364174    -0.623765     0.018365
-     1.200000     0.000000    -0.635400    -1.493916    -0.728104     1.846582     3.926991     2.769873    -1.698910    -5.975664    -5.718604     0.000000     0.461645    -0.485403    -2.240874    -2.541602     0.000000     3.812403     5.228706     1.941611    -4.154809    -7.853982     0.250000     0.225000    -0.206250    -0.444375    -0.042141     0.505437     0.377698    -0.334836    -0.638369    -0.032260
-     1.226667     0.000000    -0.644929    -1.472279    -0.585962     2.052781     3.905478     2.270211    -2.444510    -6.215781    -4.838778     1.632935     0.448237    -0.547536    -2.282170    -2.378170     0.410482     4.129498     4.924433     0.917867    -5.152776    -7.682353     0.250000     0.230000    -0.198667    -0.448824    -0.061355     0.497194     0.401939    -0.304091    -0.650347    -0.083161
-     1.253333     0.000000    -0.654175    -1.448059    -0.441507     2.244582     3.841177     1.734746    -3.137662    -6.281807    -3.787536     3.194502     0.434633    -0.608708    -2.314460    -2.198057     0.816467     4.381468     4.514504    -0.131585    -5.968202    -7.174969     0.250000     0.235000    -0.190917    -0.452915    -0.080659     0.487897     0.425330    -0.272018    -0.659614    -0.134081
-     1.280000     0.000000    -0.663134    -1.421299    -0.295309     2.420639     3.734790     1.171923    -3.763494    -6.171893    -2.602119     4.616455     0.420837    -0.668813    -2.337615    -2.002527     1.213507     4.564341     4.007714    -1.177352    -6.572203    -6.354005     0.250000     0.240000    -0.183000    -0.456640    -0.100031     0.477546     0.447801    -0.238703    -0.666095    -0.184758
-     1.306667     0.000000    -0.671802    -1.392045    -0.147947     2.579716     3.587485     0.590619    -4.308580    -5.889116    -1.324520     5.836646     0.406857    -0.727744    -2.351545    -1.792950     1.597251     4.675230     3.414938    -2.190143    -6.943379    -5.255339     0.250000     0.245000    -0.174917    -0.459992    -0.119448     0.466147     0.469285    -0.204240    -0.669722    -0.234927
-     1.333333     0.000000    -0.680175    -1.360350     0.000000     2.720699     3.400874    -0.000000    -4.761223    -5.441398     0.000000     6.801748     0.392699    -0.785398    -2.356194    -1.570796     1.963495     4.712389     2.748894    -3.141593    -7.068583    -3.926991     0.250000     0.250000    -0.166667    -0.462963    -0.138889     0.453704     0.489712    -0.168724    -0.670439    -0.284319
-     1.360000     0.000000    -0.688250    -1.326267     0.147947     2.842598     3.177002    -0.590619    -5.111713    -4.841277     1.324520     7.469580     0.378368    -0.841675    -2.351545    -1.337625     2.308227     4.675230     2.023870    -4.005053    -6.943379    -2.427014     0.250000     0.255000    -0.158250    -0.465545    -0.158329     0.440224     0.509016    -0.132258    -0.668199    -0.332665
-     1.386667     0.000000    -0.696023    -1.289858     0.295309     2.944558     2.918323    -1.171923    -5.352530    -4.105563     2.602119     7.810957     0.363872    -0.896475    -2.337615    -1.095071     2.627670     4.564341     1.255424    -4.756340    -6.572203    -0.820965     0.250000     0.260000    -0.149667    -0.467730    -0.177746     0.425715     0.527130    -0.094949    -0.662967    -0.379695
-     1.413333     0.000000    -0.703490    -1.251186     0.441507     3.025864     2.627670    -1.734746    -5.478506    -3.254860     3.787536     7.810957     0.349216    -0.949702    -2.314460    -0.844837     2.918323     4.381468     0.460043    -5.374412    -5.968202     0.820965     0.250000     0.265000    -0.140917    -0.469511    -0.197116     0.410189     0.543991    -0.056909    -0.654719    -0.425140
-     1.440000     0.000000    -0.710650    -1.210319     0.585962     3.085946     2.308227    -2.270211    -5.486939    -2.312995     4.838778     7.469580     0.334406    -1.001263    -2.282170    -0.588676     3.177002     4.129498    -0.345209    -5.841958    -5.152776     2.427014     0.250000     0.270000    -0.132000    -0.470880    -0.216413     0.393657     0.559534    -0.018253    -0.643440    -0.468733
-     1.466667     0.000000    -0.717497    -1.167329     0.728104     3.124383     1.963495    -2.769873    -5.377647    -1.306348     5.718604     6.801748     0.319450    -1.051068    -2.240874    -0.328386     3.400874     3.812403    -1.143054    -6.145883    -4.154809     3.926991     0.250000     0.275000    -0.122917    -0.471829    -0.235613     0.376133     0.573699     0.020897    -0.629129    -0.510211
-     1.493333     0.000000    -0.724030    -1.122291     0.867373     3.140904     1.597251    -3.225852    -5.152977    -0.263112     6.395846     5.836646     0.304354    -1.099029    -2.190734    -0.065793     3.587485     3.435184    -1.916375    -6.277674    -3.009656     5.255339     0.250000     0.280000    -0.113667    -0.472350    -0.254690     0.357634     0.586425     0.060415    -0.611798    -0.549316
-     1.520000     0.000000    -0.730245    -1.075284     1.003219     3.135393     1.213507    -3.630958    -4.817748     0.787492     6.846511     4.616455     0.289124    -1.145061    -2.131949     0.197262     3.734790     3.003790    -2.648579    -6.233641    -1.757885     6.354005     0.250000     0.285000    -0.104250    -0.472435    -0.273619     0.338176     0.597654     0.100174    -0.591470    -0.585796
-     1.546667     0.000000    -0.736140    -1.026391     1.135105     3.107891     0.816467    -3.978802    -4.379152     1.816040     7.054635     3.194502     0.273768    -1.189085    -2.064749     0.458933     3.841177     2.525024    -3.323957    -6.015016    -0.443840     7.174969     0.250000     0.290000    -0.094667    -0.472077    -0.292374     0.317780     0.607332     0.140041    -0.568181    -0.619405
-     1.573333     0.000000    -0.741711    -0.975697     1.262512     3.058588     0.410482    -4.263897    -3.846600     2.793725     7.012846     1.632935     0.258291    -1.231023    -1.989401     0.717385     3.905478     2.006438    -3.928019    -5.627923     0.885928     7.682353     0.250000     0.295000    -0.084917    -0.471268    -0.310926     0.296467     0.615403     0.179878    -0.541980    -0.649909
-     1.600000     0.000000    -0.746958    -0.923291     1.384936     2.987832    -0.000000    -4.481748    -3.231518     3.693164     6.722622    -0.000000     0.242701    -1.270801    -1.906201     0.970806     3.926991     1.456208    -4.447803    -5.083204     2.184312     7.853982     0.250000     0.300000    -0.075000    -0.470000    -0.329250     0.274260     0.621817     0.219546    -0.512930    -0.677081
-     1.626667     0.000000    -0.751877    -0.869265     1.501895     2.896119    -0.410482    -4.628920    -2.547103     4.489164     6.194247    -1.632935     0.227005    -1.308350    -1.815479     1.217416     3.905478     0.883014    -4.872159    -4.396114     3.405316     7.682353     0.250000     0.305000    -0.064917    -0.468265    -0.347317     0.251186     0.626525     0.258903    -0.481106    -0.700708
-     1.653333     0.000000    -0.756466    -0.813715     1.612926     2.784091    -0.816467    -4.703090    -1.808039     5.159433     5.446437    -3.194502     0.211209    -1.343603    -1.717592     1.455487     3.841177     0.295893    -5.191980    -3.585899     4.505685     7.174969     0.250000     0.310000    -0.054667    -0.466056    -0.365099     0.227271     0.629483     0.297804    -0.446597    -0.720590
-     1.680000     0.000000    -0.760723    -0.756737     1.717592     2.652534    -1.213507    -4.703090    -1.030183     5.685196     4.505685    -4.616455     0.195321    -1.376499    -1.612926     1.683350     3.734790    -0.295893    -5.400406    -2.675250     5.446437     6.354005     0.250000     0.315000    -0.044250    -0.463365    -0.382567     0.202546     0.630645     0.336100    -0.409507    -0.736540
-     1.706667     0.000000    -0.764647    -0.698431     1.815479     2.502373    -1.597251    -4.628920    -0.230223     6.051729     3.405316    -5.836646     0.179346    -1.406981    -1.501895     1.899404     3.587485    -0.883014    -5.492965    -1.689673     6.194247     5.255339     0.250000     0.320000    -0.033667    -0.460184    -0.399693     0.177042     0.629974     0.373643    -0.369951    -0.748389
-     1.733333     0.000000    -0.768235    -0.638900     1.906201     2.334658    -1.963495    -4.481748     0.574675     6.248765     2.184312    -6.801748     0.163293    -1.434994    -1.384936     2.102136     3.400874    -1.456208    -5.467670    -0.656772     6.722622     3.926991     0.250000     0.325000    -0.022917    -0.456505    -0.416446     0.150794     0.627432     0.410280    -0.328062    -0.755982
-     1.760000     0.000000    -0.771487    -0.578249     1.989401     2.150568    -2.308227    -4.263897     1.367244     6.270787     0.885928    -7.469580     0.147169    -1.460489    -1.262512     2.290122     3.177002    -2.006438    -5.325064     0.394524     7.012846     2.427014     0.250000     0.330000    -0.012000    -0.452320    -0.432797     0.123837     0.622987     0.445860    -0.283981    -0.759187
-     1.786667     0.000000    -0.774399    -0.516583     2.064749     1.951393    -2.627670    -3.978802     2.130478     6.117177    -0.443840    -7.810957     0.130980    -1.483423    -1.135105     2.462046     2.918323    -2.525024    -5.068207     1.434771     7.054635     0.820965     0.250000     0.335000    -0.000917    -0.447622    -0.448714     0.096210     0.616610     0.480230    -0.237868    -0.757889
-     1.813333     0.000000    -0.776973    -0.454010     2.131949     1.738531    -2.918323    -3.630958     2.848002     5.792237    -1.757885    -7.810957     0.114733    -1.503754    -1.003219     2.616699     2.627670    -3.003790    -4.702611     2.434832     6.846511    -0.820965     0.250000     0.340000     0.010333    -0.442403    -0.464168     0.067954     0.608275     0.513234    -0.189893    -0.751995
-     1.840000     0.000000    -0.779205    -0.390641     2.190734     1.513474    -3.177002    -3.225852     3.504421     5.305069    -3.009656    -7.469580     0.098436    -1.521447    -0.867373     2.752999     2.308227    -3.435184    -4.236118     3.366699     6.395846    -2.427014     0.250000     0.345000     0.021750    -0.436655    -0.479125     0.039111     0.597960     0.544720    -0.140242    -0.741435
-     1.866667     0.000000    -0.781096    -0.326587     2.240874     1.277801    -3.400874    -2.769873     4.085652     4.669317    -4.154809    -6.801748     0.082096    -1.536471    -0.728104     2.869988     1.963495    -3.812403    -3.678738     4.204272     5.718604    -3.926991     0.250000     0.350000     0.033333    -0.430370    -0.493556     0.009727     0.585650     0.574533    -0.089111    -0.726161
-     1.893333     0.000000    -0.782644    -0.261960     2.282170     1.033165    -3.587485    -2.270211     4.579224     3.902787    -5.152776    -5.836646     0.065720    -1.548799    -0.585962     2.966846     1.597251    -4.129498    -3.042429     4.924091     4.838778    -5.255339     0.250000     0.355000     0.045083    -0.423541    -0.507426    -0.020150     0.571332     0.602522    -0.036712    -0.706153
-     1.920000     0.000000    -0.783848    -0.196873     2.314460     0.781282    -3.734790    -1.734746     4.974547     3.026948    -5.968202    -4.616455     0.049316    -1.558410    -0.441507     3.042894     1.213507    -4.381468    -2.340844     5.505997     3.787536    -6.354005     0.250000     0.360000     0.057000    -0.416160    -0.520703    -0.050470     0.554998     0.628535     0.016733    -0.681416
-     1.946667     0.000000    -0.784709    -0.131441     2.337615     0.523919    -3.841177    -1.171923     5.263139     2.066330    -6.572203    -3.194502     0.032889    -1.565287    -0.295309     3.097598     0.816467    -4.564341    -1.589035     5.933692     2.602119    -7.174969     0.250000     0.365000     0.069083    -0.408219    -0.533354    -0.081182     0.536645     0.652422     0.070988    -0.651980
-     1.973333     0.000000    -0.785226    -0.065778     2.351545     0.262882    -3.905478    -0.590619     5.438809     1.047839    -6.943379    -1.632935     0.016448    -1.569418    -0.147947     3.130575     0.410482    -4.675230    -0.803133     6.195196     1.324520    -7.682353     0.250000     0.370000     0.081333    -0.399710    -0.545344    -0.112229     0.516275     0.674038     0.125807    -0.617905
-     2.000000     0.000000    -0.785398    -0.000000     2.356194     0.000000    -3.926991    -0.000000     5.497787     0.000000    -7.068583    -0.000000     0.000000    -1.570796    -0.000000     3.141593     0.000000    -4.712389    -0.000000     6.283185     0.000000    -7.853982     0.250000     0.375000     0.093750    -0.390625    -0.556641    -0.143555     0.493896     0.693237     0.180931    -0.579281
-     2.026667     0.000000    -0.785226     0.065778     2.351545    -0.262882    -3.905478     0.590619     5.438809    -1.047839    -6.943379     1.632935    -0.016448    -1.569418     0.147947     3.130575    -0.410482    -4.675230     0.803133     6.195196    -1.324520    -7.682353     0.250000     0.380000     0.106333    -0.380957    -0.567208    -0.175099     0.469522     0.709880     0.236092    -0.536225
-     2.053333     0.000000    -0.784709     0.131441     2.337615    -0.523919    -3.841177     1.171923     5.263139    -2.066330    -6.572203     3.194502    -0.032889    -1.565287     0.295309     3.097598    -0.816467    -4.564341     1.589035     5.933692    -2.602119    -7.174969     0.250000     0.385000     0.119083    -0.370698    -0.577010    -0.206799     0.443172     0.723831     0.291011    -0.488887
-     2.080000     0.000000    -0.783848     0.196873     2.314460    -0.781282    -3.734790     1.734746     4.974547    -3.026948    -5.968202     4.616455    -0.049316    -1.558410     0.441507     3.042894    -1.213507    -4.381468     2.340844     5.505997    -3.787536    -6.354005     0.250000     0.390000     0.132000    -0.359840    -0.586013    -0.238591     0.414869     0.734958     0.345401    -0.437447
-     2.106667     0.000000    -0.782644     0.261960     2.282170    -1.033165    -3.587485     2.270211     4.579224    -3.902787    -5.152776     5.836646    -0.065720    -1.548799     0.585962     2.966846    -1.597251    -4.129498     3.042429     4.924091    -4.838778    -5.255339     0.250000     0.395000     0.145083    -0.348375    -0.594179    -0.270405     0.384647     0.743136     0.398965    -0.382116
-     2.133333     0.000000    -0.781096     0.326587     2.240874    -1.277801    -3.400874     2.769873     4.085652    -4.669317    -4.154809     6.801748    -0.082096    -1.536471     0.728104     2.869988    -1.963495    -3.812403     3.678738     4.204272    -5.718604    -3.926991     0.250000     0.400000     0.158333    -0.336296    -0.601472    -0.302172     0.352541     0.748244     0.451400    -0.323138
-     2.160000     0.000000    -0.779205     0.390641     2.190734    -1.513474    -3.177002     3.225852     3.504421    -5.305069    -3.009656     7.469580    -0.098436    -1.521447     0.867373     2.752999    -2.308227    -3.435184     4.236118     3.366699    -6.395846    -2.427014     0.250000     0.405000     0.171750    -0.323595    -0.607855    -0.333818     0.318597     0.750169     0.502397    -0.260789
-     2.186667     0.000000    -0.776973     0.454010     2.131949    -1.738531    -2.918323     3.630958     2.848002    -5.792237    -1.757885     7.810957    -0.114733    -1.503754     1.003219     2.616699    -2.627670    -3.003790     4.702611     2.434832    -6.846511    -0.820965     0.250000     0.410000     0.185333    -0.310264    -0.613291    -0.365268     0.282866     0.748807     0.551640    -0.195375
-     2.213333     0.000000    -0.774399     0.516583     2.064749    -1.951393    -2.627670     3.978802     2.130478    -6.117177    -0.443840     7.810957    -0.130980    -1.483423     1.135105     2.462046    -2.918323    -2.525024     5.068207     1.434771    -7.054635     0.820965     0.250000     0.415000     0.199083    -0.296295    -0.617741    -0.396443     0.245407     0.744060     0.598808    -0.127237
-     2.240000     0.000000    -0.771487     0.578249     1.989401    -2.150568    -2.308227     4.263897     1.367244    -6.270787     0.885928     7.469580    -0.147169    -1.460489     1.262512     2.290122    -3.177002    -2.006438     5.325064     0.394524    -7.012846     2.427014     0.250000     0.420000     0.213000    -0.281680    -0.621167    -0.427261     0.206284     0.735840     0.643580    -0.056745
-     2.266667     0.000000    -0.768235     0.638900     1.906201    -2.334658    -1.963495     4.481748     0.574675    -6.248765     2.184312     6.801748    -0.163293    -1.434994     1.384936     2.102136    -3.400874    -1.456208     5.467670    -0.656772    -6.722622     3.926991     0.250000     0.425000     0.227083    -0.266412    -0.623530    -0.457639     0.165572     0.724068     0.685630     0.015697
-     2.293333     0.000000    -0.764647     0.698431     1.815479    -2.502373    -1.597251     4.628920    -0.230223    -6.051729     3.405316     5.836646    -0.179346    -1.406981     1.501895     1.899404    -3.587485    -0.883014     5.492965    -1.689673    -6.194247     5.255339     0.250000     0.430000     0.241333    -0.250483    -0.624790    -0.487489     0.123352     0.708677     0.724633     0.089656
-     2.320000     0.000000    -0.760723     0.756737     1.717592    -2.652534    -1.213507     4.703090    -1.030183    -5.685196     4.505685     4.616455    -0.195321    -1.376499     1.612926     1.683350    -3.734790    -0.295893     5.400406    -2.675250    -5.446437     6.354005     0.250000     0.435000     0.255750    -0.233885    -0.624907    -0.516720     0.079714     0.689610     0.760266     0.164670
-     2.346667     0.000000    -0.756466     0.813715     1.612926    -2.784091    -0.816467     4.703090    -1.808039    -5.159433     5.446437     3.194502    -0.211209    -1.343603     1.717592     1.455487    -3.841177     0.295893     5.191980    -3.585899    -4.505685     7.174969     0.250000     0.440000     0.270333    -0.216610    -0.623842    -0.545240     0.034755     0.666824     0.792207     0.240248
-     2.373333     0.000000    -0.751877     0.869265     1.501895    -2.896119    -0.410482     4.628920    -2.547103    -4.489164     6.194247     1.632935    -0.227005    -1.308350     1.815479     1.217416    -3.905478     0.883014     4.872159    -4.396114    -3.405316     7.682353     0.250000     0.445000     0.285083    -0.198651    -0.621554    -0.572953    -0.011417     0.640287     0.820140     0.315871
-     2.400000     0.000000    -0.746958     0.923291     1.384936    -2.987832     0.000000     4.481748    -3.231518    -3.693164     6.722622    -0.000000    -0.242701    -1.270801     1.906201     0.970806    -3.926991     1.456208     4.447803    -5.083204    -2.184312     7.853982     0.250000     0.450000     0.300000    -0.180000    -0.618000    -0.599760    -0.058688     0.609984     0.843754     0.390995
-     2.426667     0.000000    -0.741711     0.975697     1.262512    -3.058588     0.410482     4.263897    -3.846600    -2.793725     7.012846    -1.632935    -0.258291    -1.231023     1.989401     0.717385    -3.905478     2.006438     3.928019    -5.627923    -0.885928     7.682353     0.250000     0.455000     0.315083    -0.160649    -0.613140    -0.625559    -0.106932     0.575912     0.862745     0.465051
-     2.453333     0.000000    -0.736140     1.026391     1.135105    -3.107891     0.816467     3.978802    -4.379152    -1.816040     7.054635    -3.194502    -0.273768    -1.189085     2.064749     0.458933    -3.841177     2.525024     3.323957    -6.015016     0.443840     7.174969     0.250000     0.460000     0.330333    -0.140590    -0.606930    -0.650244    -0.156016     0.538086     0.876823     0.537451
-     2.480000     0.000000    -0.730245     1.075284     1.003219    -3.135393     1.213507     3.630958    -4.817748    -0.787492     6.846511    -4.616455    -0.289124    -1.145061     2.131949     0.197262    -3.734790     3.003790     2.648579    -6.233641     1.757885     6.354005     0.250000     0.465000     0.345750    -0.119815    -0.599329    -0.673707    -0.205796     0.496537     0.885707     0.607585
-     2.506667     0.000000    -0.724030     1.122291     0.867373    -3.140904     1.597251     3.225852    -5.152977     0.263112     6.395846    -5.836646    -0.304354    -1.099029     2.190734    -0.065793    -3.587485     3.435184     1.916375    -6.277674     3.009656     5.255339     0.250000     0.470000     0.361333    -0.098317    -0.590294    -0.695838    -0.256117     0.451314     0.889132     0.674828
-     2.533333     0.000000    -0.717497     1.167329     0.728104    -3.124383     1.963495     2.769873    -5.377647     1.306348     5.718604    -6.801748    -0.319450    -1.051068     2.240874    -0.328386    -3.400874     3.812403     1.143054    -6.145883     4.154809     3.926991     0.250000     0.475000     0.377083    -0.076088    -0.579780    -0.716521    -0.306816     0.402487     0.886849     0.738542
-     2.560000     0.000000    -0.710650     1.210319     0.585962    -3.085946     2.308227     2.270211    -5.486939     2.312995     4.838778    -7.469580    -0.334406    -1.001263     2.282170    -0.588676    -3.177002     4.129498     0.345209    -5.841958     5.152776     2.427014     0.250000     0.480000     0.393000    -0.053120    -0.567743    -0.735638    -0.357718     0.350144     0.878629     0.798076
-     2.586667     0.000000    -0.703490     1.251186     0.441507    -3.025864     2.627670     1.734746    -5.478506     3.254860     3.787536    -7.810957    -0.349216    -0.949702     2.314460    -0.844837    -2.918323     4.381468    -0.460043    -5.374412     5.968202     0.820965     0.250000     0.485000     0.409083    -0.029405    -0.554139    -0.753069    -0.408637     0.294395     0.864265     0.852776
-     2.613333     0.000000    -0.696023     1.289858     0.295309    -2.944558     2.918323     1.171923    -5.352530     4.105563     2.602119    -7.810957    -0.363872    -0.896475     2.337615    -1.095071    -2.627670     4.564341    -1.255424    -4.756340     6.572203    -0.820965     0.250000     0.490000     0.425333    -0.004936    -0.538923    -0.768688    -0.459378     0.235372     0.843575     0.901984
-     2.640000     0.000000    -0.688250     1.326267     0.147947    -2.842598     3.177002     0.590619    -5.111713     4.841277     1.324520    -7.469580    -0.378368    -0.841675     2.351545    -1.337625    -2.308227     4.675230    -2.023870    -4.005053     6.943379    -2.427014     0.250000     0.495000     0.441750     0.020295    -0.522049    -0.782370    -0.509731     0.173231     0.816405     0.945044
-     2.666667     0.000000    -0.680175     1.360350    -0.000000    -2.720699     3.400874    -0.000000    -4.761223     5.441398    -0.000000    -6.801748    -0.392699    -0.785398     2.356194    -1.570796    -1.963495     4.712389    -2.748894    -3.141593     7.068583    -3.926991     0.250000     0.500000     0.458333     0.046296    -0.503472    -0.793981    -0.559478     0.108153     0.782630     0.981309
-     2.693333     0.000000    -0.671802     1.392045    -0.147947    -2.579716     3.587485    -0.590619    -4.308580     5.889116    -1.324520    -5.836646    -0.406857    -0.727744     2.351545    -1.792950    -1.597251     4.675230    -3.414938    -2.190143     6.943379    -5.255339     0.250000     0.505000     0.475083     0.073075    -0.483145    -0.803389    -0.608386     0.040344     0.742161     1.010141
-     2.720000     0.000000    -0.663134     1.421299    -0.295309    -2.420639     3.734790    -1.171923    -3.763494     6.171893    -2.602119    -4.616455    -0.420837    -0.668813     2.337615    -2.002527    -1.213507     4.564341    -4.007714    -1.177352     6.572203    -6.354005     0.250000     0.510000     0.492000     0.100640    -0.461021    -0.810455    -0.656213    -0.029962     0.694945     1.030923
-     2.746667     0.000000    -0.654175     1.448059    -0.441507    -2.244582     3.841177    -1.734746    -3.137662     6.281807    -3.787536    -3.194502    -0.434633    -0.608708     2.314460    -2.198057    -0.816467     4.381468    -4.514504    -0.131585     5.968202    -7.174969     0.250000     0.515000     0.509083     0.128998    -0.437052    -0.815038    -0.702701    -0.102502     0.640971     1.043061
-     2.773333     0.000000    -0.644929     1.472279    -0.585962    -2.052781     3.905478    -2.270211    -2.444510     6.215781    -4.838778    -1.632935    -0.448237    -0.547536     2.282170    -2.378170    -0.410482     4.129498    -4.924433     0.917867     5.152776    -7.682353     0.250000     0.520000     0.526333     0.158157    -0.411192    -0.816993    -0.747581    -0.176986     0.580270     1.045994
-     2.800000     0.000000    -0.635400     1.493916    -0.728104    -1.846582     3.926991    -2.769873    -1.698910     5.975664    -5.718604     0.000000    -0.461645    -0.485403     2.240874    -2.541602     0.000000     3.812403    -5.228706     1.941611     4.154809    -7.853982     0.250000     0.525000     0.543750     0.188125    -0.383391    -0.816172    -0.790571    -0.253089     0.512922     1.039195
-     2.826667     0.000000    -0.625593     1.512932    -0.867373    -1.627430     3.905478    -3.225852    -0.916859     5.568181    -6.395846     1.632935    -0.474851    -0.422418     2.190734    -2.687206     0.410482     3.435184    -5.420796     2.910975     3.009656    -7.682353     0.250000     0.530000     0.561333     0.218910    -0.353600    -0.812422    -0.831375    -0.330457     0.439061     1.022188
-     2.853333     0.000000    -0.615511     1.529294    -1.003219    -1.396863     3.841177    -3.630958    -0.115137     5.004745    -6.846511     3.194502    -0.487848    -0.358693     2.131949    -2.813961     0.816467     3.003790    -5.496581     3.798808     1.757885    -7.174969     0.250000     0.535000     0.579083     0.250519    -0.321772    -0.805589    -0.869683    -0.408699     0.358874     0.994547
-     2.880000     0.000000    -0.605160     1.542973    -1.135105    -1.156497     3.734790    -3.978802     0.689055     4.301136    -7.054635     4.616455    -0.500632    -0.294338     2.064749    -2.920979     1.213507     2.525024    -5.454435     4.580245     0.443840    -6.354005     0.250000     0.540000     0.597000     0.282960    -0.287855    -0.795514    -0.905171    -0.487391     0.272609     0.955912
-     2.906667     0.000000    -0.594543     1.553945    -1.262512    -0.908020     3.587485    -4.263897     1.478464     3.477062    -7.012846     5.836646    -0.513195    -0.229467     1.989401    -3.007508     1.597251     2.006438    -5.295263     5.233399    -0.885928    -5.255339     0.250000     0.545000     0.615083     0.316241    -0.251800    -0.782033    -0.937502    -0.566072     0.180580     0.905992
-     2.933333     0.000000    -0.583665     1.562191    -1.384936    -0.653174     3.400874    -4.481748     2.236151     2.555602    -6.722622     6.801748    -0.525534    -0.164193     1.906201    -3.072941     1.963495     1.456208    -5.022478     5.739975    -2.184312    -3.926991     0.250000     0.550000     0.633333     0.350370    -0.213556    -0.764981    -0.966321    -0.644241     0.083169     0.844581
-     2.960000     0.000000    -0.572531     1.567697    -1.501895    -0.393746     3.177002    -4.628920     2.945862     1.562565    -6.194247     7.469580    -0.537642    -0.098631     1.815479    -3.116820     2.308227     0.883014    -4.641935     6.085787    -3.405316    -2.427014     0.250000     0.555000     0.651750     0.385355    -0.173071    -0.744186    -0.991262    -0.721360    -0.019168     0.771565
-     2.986667     0.000000    -0.561146     1.570452    -1.612926    -0.131556     2.918323    -4.703090     3.592367     0.525763    -5.446437     7.810957    -0.549514    -0.032896     1.717592    -3.138837     2.627670     0.295893    -4.161798     6.261149    -4.505685    -0.820965     0.250000     0.560000     0.670333     0.421203    -0.130296    -0.719476    -1.011941    -0.796847    -0.125897     0.686934
-     3.013333     0.000000    -0.549514     1.570452    -1.717592     0.131556     2.627670    -4.703090     4.161798    -0.525763    -4.505685     7.810957    -0.561146     0.032896     1.612926    -3.138837     2.918323    -0.295893    -3.592367     6.261149    -5.446437     0.820965     0.250000     0.565000     0.689083     0.457922    -0.085176    -0.690672    -1.027958    -0.870078    -0.236398     0.590794
-     3.040000     0.000000    -0.537642     1.567697    -1.815479     0.393746     2.308227    -4.628920     4.641935    -1.562565    -3.405316     7.469580    -0.572531     0.098631     1.501895    -3.116820     3.177002    -0.883014    -2.945862     6.085787    -6.194247     2.427014     0.250000     0.570000     0.708000     0.495520    -0.037661    -0.657593    -1.038899    -0.940386    -0.349962     0.483378
-     3.066667     0.000000    -0.525534     1.562191    -1.906201     0.653174     1.963495    -4.481748     5.022478    -2.555602    -2.184312     6.801748    -0.583665     0.164193     1.384936    -3.072941     3.400874    -1.456208    -2.236151     5.739975    -6.722622     3.926991     0.250000     0.575000     0.727083     0.534005     0.012304    -0.620053    -1.044332    -1.007055    -0.465788     0.365064
-     3.093333     0.000000    -0.513195     1.553945    -1.989401     0.908020     1.597251    -4.263897     5.295263    -3.477062    -0.885928     5.836646    -0.594543     0.229467     1.262512    -3.007508     3.587485    -2.006438    -1.478464     5.233399    -7.012846     5.255339     0.250000     0.580000     0.746333     0.573384     0.064771    -0.577863    -1.043808    -1.069324    -0.582972     0.236383
-     3.120000     0.000000    -0.500632     1.542973    -2.064749     1.156497     1.213507    -3.978802     5.454435    -4.301136     0.443840     4.616455    -0.605160     0.294338     1.135105    -2.920979     3.734790    -2.525024    -0.689055     4.580245    -7.054635     6.354005     0.250000     0.585000     0.765750     0.613665     0.119795    -0.530831    -1.036864    -1.126381    -0.700504     0.098038
-     3.146667     0.000000    -0.487848     1.529294    -2.131949     1.396863     0.816467    -3.630958     5.496581    -5.004745     1.757885     3.194502    -0.615511     0.358693     1.003219    -2.813961     3.841177    -3.003790     0.115137     3.798808    -6.846511     7.174969     0.250000     0.590000     0.785333     0.654856     0.177429    -0.478757    -1.023015    -1.177361    -0.817262    -0.049082
-     3.173333     0.000000    -0.474851     1.512932    -2.190734     1.627430     0.410482    -3.225852     5.420796    -5.568181     3.009656     1.632935    -0.625593     0.422418     0.867373    -2.687206     3.905478    -3.435184     0.916859     2.910975    -6.395846     7.682353     0.250000     0.595000     0.805083     0.696965     0.237729    -0.421442    -1.001763    -1.221348    -0.932007    -0.203885
-     3.200000     0.000000    -0.461645     1.493916    -2.240874     1.846582     0.000000    -2.769873     5.228706    -5.975664     4.154809     0.000000    -0.635400     0.485403     0.728104    -2.541602     3.926991    -3.812403     1.698910     1.941611    -5.718604     7.853982     0.250000     0.600000     0.825000     0.740000     0.300750    -0.358680    -0.972587    -1.257372    -1.043372    -0.365059
-     3.226667     0.000000    -0.448237     1.472279    -2.282170     2.052781    -0.410482    -2.270211     4.924433    -6.215781     5.152776    -1.632935    -0.644929     0.547536     0.585962    -2.378170     3.905478    -4.129498     2.444510     0.917867    -4.838778     7.682353     0.250000     0.605000     0.845083     0.783968     0.366548    -0.290262    -0.934952    -1.284403    -1.149861    -0.531055
-     3.253333     0.000000    -0.434633     1.448059    -2.314460     2.244582    -0.816467    -1.734746     4.514504    -6.281807     5.968202    -3.194502    -0.654175     0.608708     0.441507    -2.198057     3.841177    -4.381468     3.137662    -0.131585    -3.787536     7.174969     0.250000     0.610000     0.865333     0.828877     0.435178    -0.215973    -0.888301    -1.301355    -1.249837    -0.700066
-     3.280000     0.000000    -0.420837     1.421299    -2.337615     2.420639    -1.213507    -1.171923     4.007714    -6.171893     6.572203    -4.616455    -0.663134     0.668813     0.295309    -2.002527     3.734790    -4.564341     3.763494    -1.177352    -2.602119     6.354005     0.250000     0.615000     0.885750     0.874735     0.506699    -0.135598    -0.832060    -1.307080    -1.341519    -0.870007
-     3.306667     0.000000    -0.406857     1.392045    -2.351545     2.579716    -1.597251    -0.590619     3.414938    -5.889116     6.943379    -5.836646    -0.671802     0.727744     0.147947    -1.792950     3.587485    -4.675230     4.308580    -2.190143    -1.324520     5.255339     0.250000     0.620000     0.906333     0.921550     0.581166    -0.048913    -0.765635    -1.300367    -1.422973    -1.038498
-     3.333333     0.000000    -0.392699     1.360350    -2.356194     2.720699    -1.963495     0.000000     2.748894    -5.441398     7.068583    -6.801748    -0.680175     0.785398    -0.000000    -1.570796     3.400874    -4.712389     4.761223    -3.141593     0.000000     3.926991     0.250000     0.625000     0.927083     0.969329     0.658637     0.044307    -0.688411    -1.279942    -1.492102    -1.202836
-     3.360000     0.000000    -0.378368     1.326267    -2.351545     2.842598    -2.308227     0.590619     2.023870    -4.841277     6.943379    -7.469580    -0.688250     0.841675    -0.147947    -1.337625     3.177002    -4.675230     5.111713    -4.005053     1.324520     2.427014     0.250000     0.630000     0.948000     1.018080     0.739171     0.144292    -0.599754    -1.244463    -1.546643    -1.359977
-     3.386667     0.000000    -0.363872     1.289858    -2.337615     2.944558    -2.627670     1.171923     1.255424    -4.105563     6.572203    -7.810957    -0.696023     0.896475    -0.295309    -1.095071     2.918323    -4.564341     5.352530    -4.756340     2.602119     0.820965     0.250000     0.635000     0.969083     1.067811     0.822826     0.251278    -0.499009    -1.192520    -1.584156    -1.506511
-     3.413333     0.000000    -0.349216     1.251186    -2.314460     3.025864    -2.918323     1.734746     0.460043    -3.254860     5.968202    -7.810957    -0.703490     0.949702    -0.441507    -0.844837     2.627670    -4.381468     5.478506    -5.374412     3.787536    -0.820965     0.250000     0.640000     0.990333     1.118530     0.909662     0.365502    -0.385500    -1.122630    -1.602016    -1.638634
-     3.440000     0.000000    -0.334406     1.210319    -2.282170     3.085946    -3.177002     2.270211    -0.345209    -2.312995     5.152776    -7.469580    -0.710650     1.001263    -0.585962    -0.588676     2.308227    -4.129498     5.486939    -5.841958     4.838778    -2.427014     0.250000     0.645000     1.011750     1.170245     0.999737     0.487208    -0.258529    -1.033241    -1.597403    -1.752128
-     3.466667     0.000000    -0.319450     1.167329    -2.240874     3.124383    -3.400874     2.769873    -1.143054    -1.306348     4.154809    -6.801748    -0.717497     1.051068    -0.728104    -0.328386     1.963495    -3.812403     5.377647    -6.145883     5.718604    -3.926991     0.250000     0.650000     1.033333     1.222963     1.093111     0.616643    -0.117378    -0.922722    -1.567297    -1.842326
-     3.493333     0.000000    -0.304354     1.122291    -2.190734     3.140904    -3.587485     3.225852    -1.916375    -0.263112     3.009656    -5.836646    -0.724030     1.099029    -0.867373    -0.065793     1.597251    -3.435184     5.152977    -6.277674     6.395846    -5.255339     0.250000     0.655000     1.055083     1.276692     1.189846     0.754060     0.038695    -0.789367    -1.508466    -1.904090
-     3.520000     0.000000    -0.289124     1.075284    -2.131949     3.135393    -3.734790     3.630958    -2.648579     0.787492     1.757885    -4.616455    -0.730245     1.145061    -1.003219     0.197262     1.213507    -3.003790     4.817748    -6.233641     6.846511    -6.354005     0.250000     0.660000     1.077000     1.331440     1.290001     0.899714     0.210454    -0.631389    -1.417458    -1.931779
-     3.546667     0.000000    -0.273768     1.026391    -2.064749     3.107891    -3.841177     3.978802    -3.323957     1.816040     0.443840    -3.194502    -0.736140     1.189085    -1.135105     0.458933     0.816467    -2.525024     4.379152    -6.015016     7.054635    -7.174969     0.250000     0.665000     1.099083     1.387215     1.393639     1.053868     0.398685    -0.446919    -1.290591    -1.919218
-     3.573333     0.000000    -0.258291     0.975697    -1.989401     3.058588    -3.905478     4.263897    -3.928019     2.793725    -0.885928    -1.632935    -0.741711     1.231023    -1.262512     0.717385     0.410482    -2.006438     3.846600    -5.627923     7.012846    -7.682353     0.250000     0.670000     1.121333     1.444024     1.500821     1.216785     0.604197    -0.234005    -1.123942    -1.859665
-     3.600000     0.000000    -0.242701     0.923291    -1.906201     2.987832    -3.926991     4.481748    -4.447803     3.693164    -2.184312     0.000000    -0.746958     1.270801    -1.384936     0.970806    -0.000000    -1.456208     3.231518    -5.083204     6.722622    -7.853982     0.250000     0.675000     1.143750     1.501875     1.611609     1.388737     0.827825     0.009393    -0.913340    -1.745782
-     3.626667     0.000000    -0.227005     0.869265    -1.815479     2.896119    -3.905478     4.628920    -4.872159     4.489164    -3.405316     1.632935    -0.751877     1.308350    -1.501895     1.217416    -0.410482    -0.883014     2.547103    -4.396114     6.194247    -7.682353     0.250000     0.680000     1.166333     1.560776     1.726067     1.569997     1.070427     0.285404    -0.654352    -1.569593
-     3.653333     0.000000    -0.211209     0.813715    -1.717592     2.784091    -3.841177     4.703090    -5.191980     5.159433    -4.505685     3.194502    -0.756466     1.343603    -1.612926     1.455487    -0.816467    -0.295893     1.808039    -3.585899     5.446437    -7.174969     0.250000     0.685000     1.189083     1.620735     1.844257     1.760845     1.332883     0.596248    -0.342275    -1.322455
-     3.680000     0.000000    -0.195321     0.756737    -1.612926     2.652534    -3.734790     4.703090    -5.400406     5.685196    -5.446437     4.616455    -0.760723     1.376499    -1.717592     1.683350    -1.213507     0.295893     1.030183    -2.675250     4.505685    -6.354005     0.250000     0.690000     1.212000     1.681760     1.966243     1.961564     1.616101     0.944240     0.027875    -0.995015
-     3.706667     0.000000    -0.179346     0.698431    -1.501895     2.502373    -3.587485     4.628920    -5.492965     6.051729    -6.194247     5.836646    -0.764647     1.406981    -1.815479     1.899404    -1.597251     0.883014     0.230223    -1.689673     3.405316    -5.255339     0.250000     0.695000     1.235083     1.743858     2.092090     2.172444     1.921013     1.331791     0.461378    -0.577176
-     3.733333     0.000000    -0.163293     0.638900    -1.384936     2.334658    -3.400874     4.481748    -5.467670     6.248765    -6.722622     6.801748    -0.768235     1.434994    -1.906201     2.102136    -1.963495     1.456208    -0.574675    -0.656772     2.184312    -3.926991     0.250000     0.700000     1.258333     1.807037     2.221861     2.393777     2.248578     1.761410     0.963814    -0.058052
-     3.760000     0.000000    -0.147169     0.578249    -1.262512     2.150568    -3.177002     4.263897    -5.325064     6.270787    -7.012846     7.469580    -0.771487     1.460489    -1.989401     2.290122    -2.308227     2.006438    -1.367244     0.394524     0.885928    -2.427014     0.250000     0.705000     1.281750     1.871305     2.355623     2.625861     2.599778     2.235712     1.541083     0.574070
-     3.786667     0.000000    -0.130980     0.516583    -1.135105     1.951393    -2.918323     3.978802    -5.068207     6.117177    -7.054635     7.810957    -0.774399     1.483423    -2.064749     2.462046    -2.627670     2.525024    -2.130478     1.434771    -0.443840    -0.820965     0.250000     0.710000     1.305333     1.936670     2.493440     2.869000     2.975625     2.757411     2.199413     1.331778
-     3.813333     0.000000    -0.114733     0.454010    -1.003219     1.738531    -2.627670     3.630958    -4.702611     5.792237    -6.846511     7.810957    -0.776973     1.503754    -2.131949     2.616699    -2.918323     3.003790    -2.848002     2.434832    -1.757885     0.820965     0.250000     0.715000     1.329083     2.003139     2.635378     3.123500     3.377156     3.329332     2.945371     2.228574
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+       2.8800       0.0000      -0.6052       1.5430      -1.1351      -1.1565       3.7348      -3.9788       0.6891       4.3011      -7.0546       4.6165      -0.5006      -0.2943       2.0647      -2.9210       1.2135       2.5250      -5.4544       4.5802       0.4438      -6.3540       0.2500       0.5400       0.5970       0.2830      -0.2879      -0.7955      -0.9052      -0.4874       0.2726       0.9559
+       2.9067       0.0000      -0.5945       1.5539      -1.2625      -0.9080       3.5875      -4.2639       1.4785       3.4771      -7.0128       5.8366      -0.5132      -0.2295       1.9894      -3.0075       1.5973       2.0064      -5.2953       5.2334      -0.8859      -5.2553       0.2500       0.5450       0.6151       0.3162      -0.2518      -0.7820      -0.9375      -0.5661       0.1806       0.9060
+       2.9333       0.0000      -0.5837       1.5622      -1.3849      -0.6532       3.4009      -4.4817       2.2362       2.5556      -6.7226       6.8017      -0.5255      -0.1642       1.9062      -3.0729       1.9635       1.4562      -5.0225       5.7400      -2.1843      -3.9270       0.2500       0.5500       0.6333       0.3504      -0.2136      -0.7650      -0.9663      -0.6442       0.0832       0.8446
+       2.9600       0.0000      -0.5725       1.5677      -1.5019      -0.3937       3.1770      -4.6289       2.9459       1.5626      -6.1942       7.4696      -0.5376      -0.0986       1.8155      -3.1168       2.3082       0.8830      -4.6419       6.0858      -3.4053      -2.4270       0.2500       0.5550       0.6518       0.3854      -0.1731      -0.7442      -0.9913      -0.7214      -0.0192       0.7716
+       2.9867       0.0000      -0.5611       1.5705      -1.6129      -0.1316       2.9183      -4.7031       3.5924       0.5258      -5.4464       7.8110      -0.5495      -0.0329       1.7176      -3.1388       2.6277       0.2959      -4.1618       6.2611      -4.5057      -0.8210       0.2500       0.5600       0.6703       0.4212      -0.1303      -0.7195      -1.0119      -0.7968      -0.1259       0.6869
+       3.0133       0.0000      -0.5495       1.5705      -1.7176       0.1316       2.6277      -4.7031       4.1618      -0.5258      -4.5057       7.8110      -0.5611       0.0329       1.6129      -3.1388       2.9183      -0.2959      -3.5924       6.2611      -5.4464       0.8210       0.2500       0.5650       0.6891       0.4579      -0.0852      -0.6907      -1.0280      -0.8701      -0.2364       0.5908
+       3.0400       0.0000      -0.5376       1.5677      -1.8155       0.3937       2.3082      -4.6289       4.6419      -1.5626      -3.4053       7.4696      -0.5725       0.0986       1.5019      -3.1168       3.1770      -0.8830      -2.9459       6.0858      -6.1942       2.4270       0.2500       0.5700       0.7080       0.4955      -0.0377      -0.6576      -1.0389      -0.9404      -0.3500       0.4834
+       3.0667       0.0000      -0.5255       1.5622      -1.9062       0.6532       1.9635      -4.4817       5.0225      -2.5556      -2.1843       6.8017      -0.5837       0.1642       1.3849      -3.0729       3.4009      -1.4562      -2.2362       5.7400      -6.7226       3.9270       0.2500       0.5750       0.7271       0.5340       0.0123      -0.6201      -1.0443      -1.0071      -0.4658       0.3651
+       3.0933       0.0000      -0.5132       1.5539      -1.9894       0.9080       1.5973      -4.2639       5.2953      -3.4771      -0.8859       5.8366      -0.5945       0.2295       1.2625      -3.0075       3.5875      -2.0064      -1.4785       5.2334      -7.0128       5.2553       0.2500       0.5800       0.7463       0.5734       0.0648      -0.5779      -1.0438      -1.0693      -0.5830       0.2364
+       3.1200       0.0000      -0.5006       1.5430      -2.0647       1.1565       1.2135      -3.9788       5.4544      -4.3011       0.4438       4.6165      -0.6052       0.2943       1.1351      -2.9210       3.7348      -2.5250      -0.6891       4.5802      -7.0546       6.3540       0.2500       0.5850       0.7658       0.6137       0.1198      -0.5308      -1.0369      -1.1264      -0.7005       0.0980
+       3.1467       0.0000      -0.4878       1.5293      -2.1319       1.3969       0.8165      -3.6310       5.4966      -5.0047       1.7579       3.1945      -0.6155       0.3587       1.0032      -2.8140       3.8412      -3.0038       0.1151       3.7988      -6.8465       7.1750       0.2500       0.5900       0.7853       0.6549       0.1774      -0.4788      -1.0230      -1.1774      -0.8173      -0.0491
+       3.1733       0.0000      -0.4749       1.5129      -2.1907       1.6274       0.4105      -3.2259       5.4208      -5.5682       3.0097       1.6329      -0.6256       0.4224       0.8674      -2.6872       3.9055      -3.4352       0.9169       2.9110      -6.3958       7.6824       0.2500       0.5950       0.8051       0.6970       0.2377      -0.4214      -1.0018      -1.2213      -0.9320      -0.2039
+       3.2000       0.0000      -0.4616       1.4939      -2.2409       1.8466       0.0000      -2.7699       5.2287      -5.9757       4.1548       0.0000      -0.6354       0.4854       0.7281      -2.5416       3.9270      -3.8124       1.6989       1.9416      -5.7186       7.8540       0.2500       0.6000       0.8250       0.7400       0.3008      -0.3587      -0.9726      -1.2574      -1.0434      -0.3651
+       3.2267       0.0000      -0.4482       1.4723      -2.2822       2.0528      -0.4105      -2.2702       4.9244      -6.2158       5.1528      -1.6329      -0.6449       0.5475       0.5860      -2.3782       3.9055      -4.1295       2.4445       0.9179      -4.8388       7.6824       0.2500       0.6050       0.8451       0.7840       0.3665      -0.2903      -0.9350      -1.2844      -1.1499      -0.5311
+       3.2533       0.0000      -0.4346       1.4481      -2.3145       2.2446      -0.8165      -1.7347       4.5145      -6.2818       5.9682      -3.1945      -0.6542       0.6087       0.4415      -2.1981       3.8412      -4.3815       3.1377      -0.1316      -3.7875       7.1750       0.2500       0.6100       0.8653       0.8289       0.4352      -0.2160      -0.8883      -1.3014      -1.2498      -0.7001
+       3.2800       0.0000      -0.4208       1.4213      -2.3376       2.4206      -1.2135      -1.1719       4.0077      -6.1719       6.5722      -4.6165      -0.6631       0.6688       0.2953      -2.0025       3.7348      -4.5643       3.7635      -1.1774      -2.6021       6.3540       0.2500       0.6150       0.8858       0.8747       0.5067      -0.1356      -0.8321      -1.3071      -1.3415      -0.8700
+       3.3067       0.0000      -0.4069       1.3920      -2.3515       2.5797      -1.5973      -0.5906       3.4149      -5.8891       6.9434      -5.8366      -0.6718       0.7277       0.1479      -1.7929       3.5875      -4.6752       4.3086      -2.1901      -1.3245       5.2553       0.2500       0.6200       0.9063       0.9215       0.5812      -0.0489      -0.7656      -1.3004      -1.4230      -1.0385
+       3.3333       0.0000      -0.3927       1.3603      -2.3562       2.7207      -1.9635       0.0000       2.7489      -5.4414       7.0686      -6.8017      -0.6802       0.7854      -0.0000      -1.5708       3.4009      -4.7124       4.7612      -3.1416       0.0000       3.9270       0.2500       0.6250       0.9271       0.9693       0.6586       0.0443      -0.6884      -1.2799      -1.4921      -1.2028
+       3.3600       0.0000      -0.3784       1.3263      -2.3515       2.8426      -2.3082       0.5906       2.0239      -4.8413       6.9434      -7.4696      -0.6882       0.8417      -0.1479      -1.3376       3.1770      -4.6752       5.1117      -4.0051       1.3245       2.4270       0.2500       0.6300       0.9480       1.0181       0.7392       0.1443      -0.5998      -1.2445      -1.5466      -1.3600
+       3.3867       0.0000      -0.3639       1.2899      -2.3376       2.9446      -2.6277       1.1719       1.2554      -4.1056       6.5722      -7.8110      -0.6960       0.8965      -0.2953      -1.0951       2.9183      -4.5643       5.3525      -4.7563       2.6021       0.8210       0.2500       0.6350       0.9691       1.0678       0.8228       0.2513      -0.4990      -1.1925      -1.5842      -1.5065
+       3.4133       0.0000      -0.3492       1.2512      -2.3145       3.0259      -2.9183       1.7347       0.4600      -3.2549       5.9682      -7.8110      -0.7035       0.9497      -0.4415      -0.8448       2.6277      -4.3815       5.4785      -5.3744       3.7875      -0.8210       0.2500       0.6400       0.9903       1.1185       0.9097       0.3655      -0.3855      -1.1226      -1.6020      -1.6386
+       3.4400       0.0000      -0.3344       1.2103      -2.2822       3.0859      -3.1770       2.2702      -0.3452      -2.3130       5.1528      -7.4696      -0.7106       1.0013      -0.5860      -0.5887       2.3082      -4.1295       5.4869      -5.8420       4.8388      -2.4270       0.2500       0.6450       1.0118       1.1702       0.9997       0.4872      -0.2585      -1.0332      -1.5974      -1.7521
+       3.4667       0.0000      -0.3195       1.1673      -2.2409       3.1244      -3.4009       2.7699      -1.1431      -1.3063       4.1548      -6.8017      -0.7175       1.0511      -0.7281      -0.3284       1.9635      -3.8124       5.3776      -6.1459       5.7186      -3.9270       0.2500       0.6500       1.0333       1.2230       1.0931       0.6166      -0.1174      -0.9227      -1.5673      -1.8423
+       3.4933       0.0000      -0.3044       1.1223      -2.1907       3.1409      -3.5875       3.2259      -1.9164      -0.2631       3.0097      -5.8366      -0.7240       1.0990      -0.8674      -0.0658       1.5973      -3.4352       5.1530      -6.2777       6.3958      -5.2553       0.2500       0.6550       1.0551       1.2767       1.1898       0.7541       0.0387      -0.7894      -1.5085      -1.9041
+       3.5200       0.0000      -0.2891       1.0753      -2.1319       3.1354      -3.7348       3.6310      -2.6486       0.7875       1.7579      -4.6165      -0.7302       1.1451      -1.0032       0.1973       1.2135      -3.0038       4.8177      -6.2336       6.8465      -6.3540       0.2500       0.6600       1.0770       1.3314       1.2900       0.8997       0.2105      -0.6314      -1.4175      -1.9318
+       3.5467       0.0000      -0.2738       1.0264      -2.0647       3.1079      -3.8412       3.9788      -3.3240       1.8160       0.4438      -3.1945      -0.7361       1.1891      -1.1351       0.4589       0.8165      -2.5250       4.3792      -6.0150       7.0546      -7.1750       0.2500       0.6650       1.0991       1.3872       1.3936       1.0539       0.3987      -0.4469      -1.2906      -1.9192
+       3.5733       0.0000      -0.2583       0.9757      -1.9894       3.0586      -3.9055       4.2639      -3.9280       2.7937      -0.8859      -1.6329      -0.7417       1.2310      -1.2625       0.7174       0.4105      -2.0064       3.8466      -5.6279       7.0128      -7.6824       0.2500       0.6700       1.1213       1.4440       1.5008       1.2168       0.6042      -0.2340      -1.1239      -1.8597
+       3.6000       0.0000      -0.2427       0.9233      -1.9062       2.9878      -3.9270       4.4817      -4.4478       3.6932      -2.1843       0.0000      -0.7470       1.2708      -1.3849       0.9708      -0.0000      -1.4562       3.2315      -5.0832       6.7226      -7.8540       0.2500       0.6750       1.1438       1.5019       1.6116       1.3887       0.8278       0.0094      -0.9133      -1.7458
+       3.6267       0.0000      -0.2270       0.8693      -1.8155       2.8961      -3.9055       4.6289      -4.8722       4.4892      -3.4053       1.6329      -0.7519       1.3083      -1.5019       1.2174      -0.4105      -0.8830       2.5471      -4.3961       6.1942      -7.6824       0.2500       0.6800       1.1663       1.5608       1.7261       1.5700       1.0704       0.2854      -0.6544      -1.5696
+       3.6533       0.0000      -0.2112       0.8137      -1.7176       2.7841      -3.8412       4.7031      -5.1920       5.1594      -4.5057       3.1945      -0.7565       1.3436      -1.6129       1.4555      -0.8165      -0.2959       1.8080      -3.5859       5.4464      -7.1750       0.2500       0.6850       1.1891       1.6207       1.8443       1.7608       1.3329       0.5962      -0.3423      -1.3225
+       3.6800       0.0000      -0.1953       0.7567      -1.6129       2.6525      -3.7348       4.7031      -5.4004       5.6852      -5.4464       4.6165      -0.7607       1.3765      -1.7176       1.6833      -1.2135       0.2959       1.0302      -2.6753       4.5057      -6.3540       0.2500       0.6900       1.2120       1.6818       1.9662       1.9616       1.6161       0.9442       0.0279      -0.9950
+       3.7067       0.0000      -0.1793       0.6984      -1.5019       2.5024      -3.5875       4.6289      -5.4930       6.0517      -6.1942       5.8366      -0.7646       1.4070      -1.8155       1.8994      -1.5973       0.8830       0.2302      -1.6897       3.4053      -5.2553       0.2500       0.6950       1.2351       1.7439       2.0921       2.1724       1.9210       1.3318       0.4614      -0.5772
+       3.7333       0.0000      -0.1633       0.6389      -1.3849       2.3347      -3.4009       4.4817      -5.4677       6.2488      -6.7226       6.8017      -0.7682       1.4350      -1.9062       2.1021      -1.9635       1.4562      -0.5747      -0.6568       2.1843      -3.9270       0.2500       0.7000       1.2583       1.8070       2.2219       2.3938       2.2486       1.7614       0.9638      -0.0581
+       3.7600       0.0000      -0.1472       0.5782      -1.2625       2.1506      -3.1770       4.2639      -5.3251       6.2708      -7.0128       7.4696      -0.7715       1.4605      -1.9894       2.2901      -2.3082       2.0064      -1.3672       0.3945       0.8859      -2.4270       0.2500       0.7050       1.2818       1.8713       2.3556       2.6259       2.5998       2.2357       1.5411       0.5741
+       3.7867       0.0000      -0.1310       0.5166      -1.1351       1.9514      -2.9183       3.9788      -5.0682       6.1172      -7.0546       7.8110      -0.7744       1.4834      -2.0647       2.4620      -2.6277       2.5250      -2.1305       1.4348      -0.4438      -0.8210       0.2500       0.7100       1.3053       1.9367       2.4934       2.8690       2.9756       2.7574       2.1994       1.3318
+       3.8133       0.0000      -0.1147       0.4540      -1.0032       1.7385      -2.6277       3.6310      -4.7026       5.7922      -6.8465       7.8110      -0.7770       1.5038      -2.1319       2.6167      -2.9183       3.0038      -2.8480       2.4348      -1.7579       0.8210       0.2500       0.7150       1.3291       2.0031       2.6354       3.1235       3.3772       3.3293       2.9454       2.2286
+       3.8400       0.0000      -0.0984       0.3906      -0.8674       1.5135      -2.3082       3.2259      -4.2361       5.3051      -6.3958       7.4696      -0.7792       1.5214      -2.1907       2.7530      -3.1770       3.4352      -3.5044       3.3667      -3.0097       2.4270       0.2500       0.7200       1.3530       2.0707       2.7815       3.3897       3.8054       3.9544       3.7859       3.2789
+       3.8667       0.0000      -0.0821       0.3266      -0.7281       1.2778      -1.9635       2.7699      -3.6787       4.6693      -5.7186       6.8017      -0.7811       1.5365      -2.2409       2.8700      -3.4009       3.8124      -4.0857       4.2043      -4.1548       3.9270       0.2500       0.7250       1.3771       2.1394       2.9319       3.6678       4.2616       4.6357       4.7282       4.4983
+       3.8933       0.0000      -0.0657       0.2620      -0.5860       1.0332      -1.5973       2.2702      -3.0424       3.9028      -4.8388       5.8366      -0.7826       1.5488      -2.2822       2.9668      -3.5875       4.1295      -4.5792       4.9241      -5.1528       5.2553       0.2500       0.7300       1.4013       2.2093       3.0866       3.9583       4.7466       5.3763       5.7801       5.9033
+       3.9200       0.0000      -0.0493       0.1969      -0.4415       0.7813      -1.2135       1.7347      -2.3408       3.0269      -3.7875       4.6165      -0.7838       1.5584      -2.3145       3.0429      -3.7348       4.3815      -4.9745       5.5060      -5.9682       6.3540       0.2500       0.7350       1.4258       2.2802       3.2457       4.2614       5.2618       6.1796       6.9495       7.5115
+       3.9467       0.0000      -0.0329       0.1314      -0.2953       0.5239      -0.8165       1.1719      -1.5890       2.0663      -2.6021       3.1945      -0.7847       1.5653      -2.3376       3.0976      -3.8412       4.5643      -5.2631       5.9337      -6.5722       7.1750       0.2500       0.7400       1.4503       2.3523       3.4092       4.5775       5.8083       7.0490       8.2450       9.3418
+       3.9733       0.0000      -0.0164       0.0658      -0.1479       0.2629      -0.4105       0.5906      -0.8031       1.0478      -1.3245       1.6329      -0.7852       1.5694      -2.3515       3.1306      -3.9055       4.6752      -5.4388       6.1952      -6.9434       7.6824       0.2500       0.7450       1.4751       2.4256       3.5773       4.9069       6.3873       7.9879       9.6754      11.4142
+       4.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.7854       1.5708      -2.3562       3.1416      -3.9270       4.7124      -5.4978       6.2832      -7.0686       7.8540       0.2500       0.7500       1.5000       2.5000       3.7500       5.2500       7.0000       9.0000      11.2500      13.7500
diff --git a/regtest/ves/rt-bf-combined/bf2.values.data.reference b/regtest/ves/rt-bf-combined/bf2.values.data.reference
index 602ca80365..00312fe0ad 100644
--- a/regtest/ves/rt-bf-combined/bf2.values.data.reference
+++ b/regtest/ves/rt-bf-combined/bf2.values.data.reference
@@ -4,304 +4,304 @@
 #! SET max 4.0
 #! SET nbins  301
 #! SET periodic false
-    -4.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -0.000000     0.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000
-    -3.973333     1.000000    -0.999781     0.999123    -0.998027     0.996493    -0.994522     0.992115    -0.989272     0.985996    -0.982287     0.978148    -0.020942     0.041876    -0.062791     0.083678    -0.104528     0.125333    -0.146083     0.166769    -0.187381     0.207912    -0.993333     0.980067    -0.960333     0.934328    -0.902313     0.864605    -0.821579     0.773662    -0.721327     0.665088
-    -3.946667     1.000000    -0.999123     0.996493    -0.992115     0.985996    -0.978148     0.968583    -0.957319     0.944376    -0.929776     0.913545    -0.041876     0.083678    -0.125333     0.166769    -0.207912     0.248690    -0.289032     0.328867    -0.368125     0.406737    -0.986667     0.960267    -0.921327     0.870625    -0.809169     0.738175    -0.659045     0.573330    -0.482699     0.388903
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-     0.240000     1.000000     0.982287     0.929776     0.844328     0.728969     0.587785     0.425779     0.248690     0.062791    -0.125333    -0.309017     0.187381     0.368125     0.535827     0.684547     0.809017     0.904827     0.968583     0.998027     0.992115     0.951057     0.060000    -0.494600    -0.089460     0.361557     0.110616    -0.289129    -0.127031     0.238697     0.139969    -0.198871
-     0.266667     1.000000     0.978148     0.913545     0.809017     0.669131     0.500000     0.309017     0.104528    -0.104528    -0.309017    -0.500000     0.207912     0.406737     0.587785     0.743145     0.866025     0.951057     0.994522     0.994522     0.951057     0.866025     0.066667    -0.493333    -0.099259     0.358420     0.122418    -0.283721    -0.140057     0.230749     0.153552    -0.188224
-     0.293333     1.000000     0.973579     0.895712     0.770513     0.604599     0.406737     0.187381    -0.041876    -0.268920    -0.481754    -0.669131     0.228351     0.444635     0.637424     0.796530     0.913545     0.982287     0.999123     0.963163     0.876307     0.743145     0.073333    -0.491933    -0.109014     0.354960     0.134066    -0.277775    -0.152744     0.222051     0.166531    -0.176643
-     0.320000     1.000000     0.968583     0.876307     0.728969     0.535827     0.309017     0.062791    -0.187381    -0.425779    -0.637424    -0.809017     0.248690     0.481754     0.684547     0.844328     0.951057     0.998027     0.982287     0.904827     0.770513     0.587785     0.080000    -0.490400    -0.118720     0.351179     0.145546    -0.271303    -0.165061     0.212631     0.178852    -0.164182
-     0.346667     1.000000     0.963163     0.855364     0.684547     0.463296     0.207912    -0.062791    -0.328867    -0.570714    -0.770513    -0.913545     0.268920     0.518027     0.728969     0.886204     0.978148     0.998027     0.944376     0.821149     0.637424     0.406737     0.086667    -0.488733    -0.128373     0.347080     0.156843    -0.264313    -0.176978     0.202515     0.190466    -0.150900
-     0.373333     1.000000     0.957319     0.832921     0.637424     0.387516     0.104528    -0.187381    -0.463296    -0.699663    -0.876307    -0.978148     0.289032     0.553392     0.770513     0.921863     0.994522     0.982287     0.886204     0.714473     0.481754     0.207912     0.093333    -0.486933    -0.137967     0.342665     0.167942    -0.256818    -0.188465     0.191734     0.201327    -0.136859
-     0.400000     1.000000     0.951057     0.809017     0.587785     0.309017    -0.000000    -0.309017    -0.587785    -0.809017    -0.951057    -1.000000     0.309017     0.587785     0.809017     0.951057     1.000000     0.951057     0.809017     0.587785     0.309017    -0.000000     0.100000    -0.485000    -0.147500     0.337937     0.178829    -0.248829    -0.199493     0.180321     0.211388    -0.122125
-     0.426667     1.000000     0.944376     0.783693     0.535827     0.228351    -0.104528    -0.425779    -0.699663    -0.895712    -0.992115    -0.978148     0.328867     0.621148     0.844328     0.973579     0.994522     0.904827     0.714473     0.444635     0.125333    -0.207912     0.106667    -0.482933    -0.156966     0.332900     0.189489    -0.240361    -0.210034     0.168309     0.220608    -0.106768
-     0.453333     1.000000     0.937282     0.756995     0.481754     0.146083    -0.207912    -0.535827    -0.796530    -0.957319    -0.998027    -0.913545     0.348572     0.653421     0.876307     0.989272     0.978148     0.844328     0.604599     0.289032    -0.062791    -0.406737     0.113333    -0.480733    -0.166361     0.327555     0.199910    -0.231426    -0.220061     0.155735     0.228948    -0.090861
-     0.480000     1.000000     0.929776     0.728969     0.425779     0.062791    -0.309017    -0.637424    -0.876307    -0.992115    -0.968583    -0.809017     0.368125     0.684547     0.904827     0.998027     0.951057     0.770513     0.481754     0.125333    -0.248690    -0.587785     0.120000    -0.478400    -0.175680     0.321907     0.210076    -0.222039    -0.229548     0.142636     0.236374    -0.074479
-     0.506667     1.000000     0.921863     0.699663     0.368125    -0.020942    -0.406737    -0.728969    -0.937282    -0.999123    -0.904827    -0.669131     0.387516     0.714473     0.929776     0.999781     0.913545     0.684547     0.348572    -0.041876    -0.425779    -0.743145     0.126667    -0.475933    -0.184919     0.315960     0.219974    -0.212217    -0.238471     0.129053     0.242851    -0.057701
-     0.533333     1.000000     0.913545     0.669131     0.309017    -0.104528    -0.500000    -0.809017    -0.978148    -0.978148    -0.809017    -0.500000     0.406737     0.743145     0.951057     0.994522     0.866025     0.587785     0.207912    -0.207912    -0.587785    -0.866025     0.133333    -0.473333    -0.194074     0.309716     0.229591    -0.201974    -0.246805     0.115026     0.248352    -0.040608
-     0.560000     1.000000     0.904827     0.637424     0.248690    -0.187381    -0.587785    -0.876307    -0.998027    -0.929776    -0.684547    -0.309017     0.425779     0.770513     0.968583     0.982287     0.809017     0.481754     0.062791    -0.368125    -0.728969    -0.951057     0.140000    -0.470600    -0.203140     0.303181     0.238914    -0.191329    -0.254529     0.100599     0.252851    -0.023281
-     0.586667     1.000000     0.895712     0.604599     0.187381    -0.268920    -0.669131    -0.929776    -0.996493    -0.855364    -0.535827    -0.104528     0.444635     0.796530     0.982287     0.963163     0.743145     0.368125    -0.083678    -0.518027    -0.844328    -0.994522     0.146667    -0.467733    -0.212113     0.296358     0.247929    -0.180300    -0.261620     0.085817     0.256326    -0.005805
-     0.613333     1.000000     0.886204     0.570714     0.125333    -0.348572    -0.743145    -0.968583    -0.973579    -0.756995    -0.368125     0.104528     0.463296     0.821149     0.992115     0.937282     0.669131     0.248690    -0.228351    -0.653421    -0.929776    -0.994522     0.153333    -0.464733    -0.220987     0.289252     0.256623    -0.168903    -0.268060     0.070723     0.258759     0.011734
-     0.640000     1.000000     0.876307     0.535827     0.062791    -0.425779    -0.809017    -0.992115    -0.929776    -0.637424    -0.187381     0.309017     0.481754     0.844328     0.998027     0.904827     0.587785     0.125333    -0.368125    -0.770513    -0.982287    -0.951057     0.160000    -0.461600    -0.229760     0.281867     0.264986    -0.157160    -0.273830     0.055366     0.260137     0.029252
-     0.666667     1.000000     0.866025     0.500000    -0.000000    -0.500000    -0.866025    -1.000000    -0.866025    -0.500000     0.000000     0.500000     0.500000     0.866025     1.000000     0.866025     0.500000    -0.000000    -0.500000    -0.866025    -1.000000    -0.866025     0.166667    -0.458333    -0.238426     0.274209     0.273003    -0.145090    -0.278912     0.039794     0.260449     0.046661
-     0.693333     1.000000     0.855364     0.463296    -0.062791    -0.570714    -0.913545    -0.992115    -0.783693    -0.348572     0.187381     0.669131     0.518027     0.886204     0.998027     0.821149     0.406737    -0.125333    -0.621148    -0.937282    -0.982287    -0.743145     0.173333    -0.454933    -0.246981     0.266283     0.280665    -0.132713    -0.283291     0.024054     0.259690     0.063875
-     0.720000     1.000000     0.844328     0.425779    -0.125333    -0.637424    -0.951057    -0.968583    -0.684547    -0.187381     0.368125     0.809017     0.535827     0.904827     0.992115     0.770513     0.309017    -0.248690    -0.728969    -0.982287    -0.929776    -0.587785     0.180000    -0.451400    -0.255420     0.258093     0.287958    -0.120051    -0.286953     0.008198     0.257856     0.080808
-     0.746667     1.000000     0.832921     0.387516    -0.187381    -0.699663    -0.978148    -0.929776    -0.570714    -0.020942     0.535827     0.913545     0.553392     0.921863     0.982287     0.714473     0.207912    -0.368125    -0.821149    -0.999781    -0.844328    -0.406737     0.186667    -0.447733    -0.263739     0.249645     0.294872    -0.107126    -0.289885    -0.007724     0.254952     0.097375
-     0.773333     1.000000     0.821149     0.348572    -0.248690    -0.756995    -0.994522    -0.876307    -0.444635     0.146083     0.684547     0.978148     0.570714     0.937282     0.968583     0.653421     0.104528    -0.481754    -0.895712    -0.989272    -0.728969    -0.207912     0.193333    -0.443933    -0.271934     0.240946     0.301396    -0.093960    -0.292076    -0.023663     0.250982     0.113490
-     0.800000     1.000000     0.809017     0.309017    -0.309017    -0.809017    -1.000000    -0.809017    -0.309017     0.309017     0.809017     1.000000     0.587785     0.951057     0.951057     0.587785    -0.000000    -0.587785    -0.951057    -0.951057    -0.587785     0.000000     0.200000    -0.440000    -0.280000     0.232000     0.307520    -0.080576    -0.293517    -0.039565     0.245957     0.129072
-     0.826667     1.000000     0.796530     0.268920    -0.368125    -0.855364    -0.994522    -0.728969    -0.166769     0.463296     0.904827     0.978148     0.604599     0.963163     0.929776     0.518027    -0.104528    -0.684547    -0.985996    -0.886204    -0.425779     0.207912     0.206667    -0.435933    -0.287933     0.222814     0.313233    -0.066998    -0.294200    -0.055379     0.239893     0.144039
-     0.853333     1.000000     0.783693     0.228351    -0.425779    -0.895712    -0.978148    -0.637424    -0.020942     0.604599     0.968583     0.913545     0.621148     0.973579     0.904827     0.444635    -0.207912    -0.770513    -0.999781    -0.796530    -0.248690     0.406737     0.213333    -0.431733    -0.295727     0.213395     0.318526    -0.053250    -0.294119    -0.071054     0.232807     0.158313
-     0.880000     1.000000     0.770513     0.187381    -0.481754    -0.929776    -0.951057    -0.535827     0.125333     0.728969     0.998027     0.809017     0.637424     0.982287     0.876307     0.368125    -0.309017    -0.844328    -0.992115    -0.684547    -0.062791     0.587785     0.220000    -0.427400    -0.303380     0.203749     0.323388    -0.039357    -0.293270    -0.086536     0.224724     0.171817
-     0.906667     1.000000     0.756995     0.146083    -0.535827    -0.957319    -0.913545    -0.425779     0.268920     0.832921     0.992115     0.669131     0.653421     0.989272     0.844328     0.289032    -0.406737    -0.904827    -0.963163    -0.553392     0.125333     0.743145     0.226667    -0.422933    -0.310886     0.193882     0.327813    -0.025344    -0.291651    -0.101776     0.215670     0.184480
-     0.933333     1.000000     0.743145     0.104528    -0.587785    -0.978148    -0.866025    -0.309017     0.406737     0.913545     0.951057     0.500000     0.669131     0.994522     0.809017     0.207912    -0.500000    -0.951057    -0.913545    -0.406737     0.309017     0.866025     0.233333    -0.418333    -0.318241     0.183802     0.331789    -0.011236    -0.289260    -0.116720     0.205677     0.196231
-     0.960000     1.000000     0.728969     0.062791    -0.637424    -0.992115    -0.809017    -0.187381     0.535827     0.968583     0.876307     0.309017     0.684547     0.998027     0.770513     0.125333    -0.587785    -0.982287    -0.844328    -0.248690     0.481754     0.951057     0.240000    -0.413600    -0.325440     0.173515     0.335311     0.002941    -0.286098    -0.131317     0.194779     0.207005
-     0.986667     1.000000     0.714473     0.020942    -0.684547    -0.999123    -0.743145    -0.062791     0.653421     0.996493     0.770513     0.104528     0.699663     0.999781     0.728969     0.041876    -0.669131    -0.998027    -0.756995    -0.083678     0.637424     0.994522     0.246667    -0.408733    -0.332479     0.163030     0.338369     0.017160    -0.282169    -0.145518     0.183017     0.216740
-     1.013333     1.000000     0.699663    -0.020942    -0.728969    -0.999123    -0.669131     0.062791     0.756995     0.996493     0.637424    -0.104528     0.714473     0.999781     0.684547    -0.041876    -0.743145    -0.998027    -0.653421     0.083678     0.770513     0.994522     0.253333    -0.403733    -0.339354     0.152353     0.340956     0.031394    -0.277478    -0.159272     0.170432     0.225380
-     1.040000     1.000000     0.684547    -0.062791    -0.770513    -0.992115    -0.587785     0.187381     0.844328     0.968583     0.481754    -0.309017     0.728969     0.998027     0.637424    -0.125333    -0.809017    -0.982287    -0.535827     0.248690     0.876307     0.951057     0.260000    -0.398600    -0.346060     0.141493     0.343067     0.045618    -0.272030    -0.172530     0.157073     0.232871
-     1.066667     1.000000     0.669131    -0.104528    -0.809017    -0.978148    -0.500000     0.309017     0.913545     0.913545     0.309017    -0.500000     0.743145     0.994522     0.587785    -0.207912    -0.866025    -0.951057    -0.406737     0.406737     0.951057     0.866025     0.266667    -0.393333    -0.352593     0.130457     0.344693     0.059803    -0.265835    -0.185245     0.142989     0.239168
-     1.093333     1.000000     0.653421    -0.146083    -0.844328    -0.957319    -0.406737     0.425779     0.963163     0.832921     0.125333    -0.669131     0.756995     0.989272     0.535827    -0.289032    -0.913545    -0.904827    -0.268920     0.553392     0.992115     0.743145     0.273333    -0.387933    -0.358947     0.119253     0.345831     0.073922    -0.258902    -0.197369     0.128235     0.244228
-     1.120000     1.000000     0.637424    -0.187381    -0.876307    -0.929776    -0.309017     0.535827     0.992115     0.728969    -0.062791    -0.809017     0.770513     0.982287     0.481754    -0.368125    -0.951057    -0.844328    -0.125333     0.684547     0.998027     0.587785     0.280000    -0.382400    -0.365120     0.107891     0.346473     0.087947    -0.251245    -0.208857     0.112866     0.248016
-     1.146667     1.000000     0.621148    -0.228351    -0.904827    -0.895712    -0.207912     0.637424     0.999781     0.604599    -0.248690    -0.913545     0.783693     0.973579     0.425779    -0.444635    -0.978148    -0.770513     0.020942     0.796530     0.968583     0.406737     0.286667    -0.376733    -0.371106     0.096379     0.346616     0.101851    -0.242876    -0.219665     0.096945     0.250502
-     1.173333     1.000000     0.604599    -0.268920    -0.929776    -0.855364    -0.104528     0.728969     0.985996     0.463296    -0.425779    -0.978148     0.796530     0.963163     0.368125    -0.518027    -0.994522    -0.684547     0.166769     0.886204     0.904827     0.207912     0.293333    -0.370933    -0.376901     0.084724     0.346255     0.115605    -0.233813    -0.229751     0.080535     0.251661
-     1.200000     1.000000     0.587785    -0.309017    -0.951057    -0.809017     0.000000     0.809017     0.951057     0.309017    -0.587785    -1.000000     0.809017     0.951057     0.309017    -0.587785    -1.000000    -0.587785     0.309017     0.951057     0.809017    -0.000000     0.300000    -0.365000    -0.382500     0.072937     0.345386     0.129181    -0.224073    -0.239075     0.063700     0.251476
-     1.226667     1.000000     0.570714    -0.348572    -0.968583    -0.756995     0.104528     0.876307     0.895712     0.146083    -0.728969    -0.978148     0.821149     0.937282     0.248690    -0.653421    -0.994522    -0.481754     0.444635     0.989272     0.684547    -0.207912     0.306667    -0.358933    -0.387899     0.061027     0.344007     0.142552    -0.213676    -0.247597     0.046512     0.249938
-     1.253333     1.000000     0.553392    -0.387516    -0.982287    -0.699663     0.207912     0.929776     0.821149    -0.020942    -0.844328    -0.913545     0.832921     0.921863     0.187381    -0.714473    -0.978148    -0.368125     0.570714     0.999781     0.535827    -0.406737     0.313333    -0.352733    -0.393094     0.049003     0.342113     0.155689    -0.202644    -0.255281     0.029039     0.247041
-     1.280000     1.000000     0.535827    -0.425779    -0.992115    -0.637424     0.309017     0.968583     0.728969    -0.187381    -0.929776    -0.809017     0.844328     0.904827     0.125333    -0.770513    -0.951057    -0.248690     0.684547     0.982287     0.368125    -0.587785     0.320000    -0.346400    -0.398080     0.036875     0.339704     0.168564    -0.191000    -0.262093     0.011357     0.242789
-     1.306667     1.000000     0.518027    -0.463296    -0.998027    -0.570714     0.406737     0.992115     0.621148    -0.348572    -0.982287    -0.669131     0.855364     0.886204     0.062791    -0.821149    -0.913545    -0.125333     0.783693     0.937282     0.187381    -0.743145     0.326667    -0.339933    -0.402853     0.024653     0.336778     0.181149    -0.178770    -0.268002    -0.006460     0.237192
-     1.333333     1.000000     0.500000    -0.500000    -1.000000    -0.500000     0.500000     1.000000     0.500000    -0.500000    -1.000000    -0.500000     0.866025     0.866025    -0.000000    -0.866025    -0.866025     0.000000     0.866025     0.866025    -0.000000    -0.866025     0.333333    -0.333333    -0.407407     0.012346     0.333333     0.193416    -0.165981    -0.272977    -0.024336     0.230266
-     1.360000     1.000000     0.481754    -0.535827    -0.998027    -0.425779     0.587785     0.992115     0.368125    -0.637424    -0.982287    -0.309017     0.876307     0.844328    -0.062791    -0.904827    -0.809017     0.125333     0.929776     0.770513    -0.187381    -0.951057     0.340000    -0.326600    -0.411740    -0.000035     0.329370     0.205337    -0.152662    -0.276992    -0.042191     0.222037
-     1.386667     1.000000     0.463296    -0.570714    -0.992115    -0.348572     0.669131     0.968583     0.228351    -0.756995    -0.929776    -0.104528     0.886204     0.821149    -0.125333    -0.937282    -0.743145     0.248690     0.973579     0.653421    -0.368125    -0.994522     0.346667    -0.319733    -0.415846    -0.012480     0.324889     0.216885    -0.138844    -0.280023    -0.059946     0.212536
-     1.413333     1.000000     0.444635    -0.604599    -0.982287    -0.268920     0.743145     0.929776     0.083678    -0.855364    -0.844328     0.104528     0.895712     0.796530    -0.187381    -0.963163    -0.669131     0.368125     0.996493     0.518027    -0.535827    -0.994522     0.353333    -0.312733    -0.419721    -0.024977     0.319891     0.228033    -0.124559    -0.282049    -0.077522     0.201801
-     1.440000     1.000000     0.425779    -0.637424    -0.968583    -0.187381     0.809017     0.876307    -0.062791    -0.929776    -0.728969     0.309017     0.904827     0.770513    -0.248690    -0.982287    -0.587785     0.481754     0.998027     0.368125    -0.684547    -0.951057     0.360000    -0.305600    -0.423360    -0.037517     0.314377     0.238753    -0.109843    -0.283053    -0.094838     0.189878
-     1.466667     1.000000     0.406737    -0.669131    -0.951057    -0.104528     0.866025     0.809017    -0.207912    -0.978148    -0.587785     0.500000     0.913545     0.743145    -0.309017    -0.994522    -0.500000     0.587785     0.978148     0.207912    -0.809017    -0.866025     0.366667    -0.298333    -0.426759    -0.050087     0.308350     0.249019    -0.094730    -0.283018    -0.111812     0.176821
-     1.493333     1.000000     0.387516    -0.699663    -0.929776    -0.020942     0.913545     0.728969    -0.348572    -0.999123    -0.425779     0.669131     0.921863     0.714473    -0.368125    -0.999781    -0.406737     0.684547     0.937282     0.041876    -0.904827    -0.743145     0.373333    -0.290933    -0.429914    -0.062677     0.301812     0.258805    -0.079258    -0.281935    -0.128365     0.162688
-     1.520000     1.000000     0.368125    -0.728969    -0.904827     0.062791     0.951057     0.637424    -0.481754    -0.992115    -0.248690     0.809017     0.929776     0.684547    -0.425779    -0.998027    -0.309017     0.770513     0.876307    -0.125333    -0.968583    -0.587785     0.380000    -0.283400    -0.432820    -0.075275     0.294768     0.268084    -0.063467    -0.279794    -0.144415     0.147547
-     1.546667     1.000000     0.348572    -0.756995    -0.876307     0.146083     0.978148     0.535827    -0.604599    -0.957319    -0.062791     0.913545     0.937282     0.653421    -0.481754    -0.989272    -0.207912     0.844328     0.796530    -0.289032    -0.998027    -0.406737     0.386667    -0.275733    -0.435473    -0.087870     0.287221     0.276832    -0.047397    -0.276591    -0.159883     0.131471
-     1.573333     1.000000     0.328867    -0.783693    -0.844328     0.228351     0.994522     0.425779    -0.714473    -0.895712     0.125333     0.978148     0.944376     0.621148    -0.535827    -0.973579    -0.104528     0.904827     0.699663    -0.444635    -0.992115    -0.207912     0.393333    -0.267933    -0.437867    -0.100449     0.279176     0.285024    -0.031090    -0.272325    -0.174692     0.114540
-     1.600000     1.000000     0.309017    -0.809017    -0.809017     0.309017     1.000000     0.309017    -0.809017    -0.809017     0.309017     1.000000     0.951057     0.587785    -0.587785    -0.951057     0.000000     0.951057     0.587785    -0.587785    -0.951057     0.000000     0.400000    -0.260000    -0.440000    -0.113000     0.270640     0.292636    -0.014590    -0.266999    -0.188764     0.096839
-     1.626667     1.000000     0.289032    -0.832921    -0.770513     0.387516     0.994522     0.187381    -0.886204    -0.699663     0.481754     0.978148     0.957319     0.553392    -0.637424    -0.921863     0.104528     0.982287     0.463296    -0.714473    -0.876307     0.207912     0.406667    -0.251933    -0.441866    -0.125511     0.261619     0.299644     0.002058    -0.260619    -0.202023     0.078460
-     1.653333     1.000000     0.268920    -0.855364    -0.728969     0.463296     0.978148     0.062791    -0.944376    -0.570714     0.637424     0.913545     0.963163     0.518027    -0.684547    -0.886204     0.207912     0.998027     0.328867    -0.821149    -0.770513     0.406737     0.413333    -0.243733    -0.443461    -0.137970     0.252119     0.306025     0.018809    -0.253195    -0.214399     0.059501
-     1.680000     1.000000     0.248690    -0.876307    -0.684547     0.535827     0.951057    -0.062791    -0.982287    -0.425779     0.770513     0.809017     0.968583     0.481754    -0.728969    -0.844328     0.309017     0.998027     0.187381    -0.904827    -0.637424     0.587785     0.420000    -0.235400    -0.444780    -0.150363     0.242149     0.311758     0.035614    -0.244742    -0.225819     0.040064
-     1.706667     1.000000     0.228351    -0.895712    -0.637424     0.604599     0.913545    -0.187381    -0.999123    -0.268920     0.876307     0.669131     0.973579     0.444635    -0.770513    -0.796530     0.406737     0.982287     0.041876    -0.963163    -0.481754     0.743145     0.426667    -0.226933    -0.445819    -0.162678     0.231718     0.316821     0.052427    -0.235277    -0.236217     0.020256
-     1.733333     1.000000     0.207912    -0.913545    -0.587785     0.669131     0.866025    -0.309017    -0.994522    -0.104528     0.951057     0.500000     0.978148     0.406737    -0.809017    -0.743145     0.500000     0.951057    -0.104528    -0.994522    -0.309017     0.866025     0.433333    -0.218333    -0.446574    -0.174902     0.220836     0.321193     0.069196    -0.224822    -0.245529     0.000188
-     1.760000     1.000000     0.187381    -0.929776    -0.535827     0.728969     0.809017    -0.425779    -0.968583     0.062791     0.992115     0.309017     0.982287     0.368125    -0.844328    -0.684547     0.587785     0.904827    -0.248690    -0.998027    -0.125333     0.951057     0.440000    -0.209600    -0.447040    -0.187021     0.209512     0.324857     0.085873    -0.213404    -0.253694    -0.020024
-     1.786667     1.000000     0.166769    -0.944376    -0.481754     0.783693     0.743145    -0.535827    -0.921863     0.228351     0.998027     0.104528     0.985996     0.328867    -0.876307    -0.621148     0.669131     0.844328    -0.387516    -0.973579     0.062791     0.994522     0.446667    -0.200733    -0.447213    -0.199021     0.197757     0.327792     0.102405    -0.201054    -0.260657    -0.040262
-     1.813333     1.000000     0.146083    -0.957319    -0.425779     0.832921     0.669131    -0.637424    -0.855364     0.387516     0.968583    -0.104528     0.989272     0.289032    -0.904827    -0.553392     0.743145     0.770513    -0.518027    -0.921863     0.248690     0.994522     0.453333    -0.191733    -0.447087    -0.210889     0.185584     0.329982     0.118741    -0.187804    -0.266364    -0.060404
-     1.840000     1.000000     0.125333    -0.968583    -0.368125     0.876307     0.587785    -0.728969    -0.770513     0.535827     0.904827    -0.309017     0.992115     0.248690    -0.929776    -0.481754     0.809017     0.684547    -0.637424    -0.844328     0.425779     0.951057     0.460000    -0.182600    -0.446660    -0.222611     0.173006     0.331411     0.134829    -0.173695    -0.270769    -0.080327
-     1.866667     1.000000     0.104528    -0.978148    -0.309017     0.913545     0.500000    -0.809017    -0.669131     0.669131     0.809017    -0.500000     0.994522     0.207912    -0.951057    -0.406737     0.866025     0.587785    -0.743145    -0.743145     0.587785     0.866025     0.466667    -0.173333    -0.445926    -0.234173     0.160036     0.332063     0.150615    -0.158767    -0.273830    -0.099906
-     1.893333     1.000000     0.083678    -0.985996    -0.248690     0.944376     0.406737    -0.876307    -0.553392     0.783693     0.684547    -0.669131     0.996493     0.166769    -0.968583    -0.328867     0.913545     0.481754    -0.832921    -0.621148     0.728969     0.743145     0.473333    -0.163933    -0.444881    -0.245560     0.146688     0.331925     0.166046    -0.143069    -0.275511    -0.119014
-     1.920000     1.000000     0.062791    -0.992115    -0.187381     0.968583     0.309017    -0.929776    -0.425779     0.876307     0.535827    -0.809017     0.998027     0.125333    -0.982287    -0.248690     0.951057     0.368125    -0.904827    -0.481754     0.844328     0.587785     0.480000    -0.154400    -0.443520    -0.256757     0.132978     0.330985     0.181068    -0.126650    -0.275779    -0.137525
-     1.946667     1.000000     0.041876    -0.996493    -0.125333     0.985996     0.207912    -0.968583    -0.289032     0.944376     0.368125    -0.913545     0.999123     0.083678    -0.992115    -0.166769     0.978148     0.248690    -0.957319    -0.328867     0.929776     0.406737     0.486667    -0.144733    -0.441839    -0.267750     0.118923     0.329230     0.195628    -0.109566    -0.274611    -0.155314
-     1.973333     1.000000     0.020942    -0.999123    -0.062791     0.996493     0.104528    -0.992115    -0.146083     0.985996     0.187381    -0.978148     0.999781     0.041876    -0.998027    -0.083678     0.994522     0.125333    -0.989272    -0.166769     0.982287     0.207912     0.493333    -0.134933    -0.439834    -0.278523     0.104538     0.326652     0.209671    -0.091875    -0.271988    -0.172256
-     2.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000    -1.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000    -1.000000    -0.000000     1.000000     0.000000     0.500000    -0.125000    -0.437500    -0.289062     0.089844     0.323242     0.223145    -0.073639    -0.267899    -0.188229
-     2.026667     1.000000    -0.020942    -0.999123     0.062791     0.996493    -0.104528    -0.992115     0.146083     0.985996    -0.187381    -0.978148     0.999781    -0.041876    -0.998027     0.083678     0.994522    -0.125333    -0.989272     0.166769     0.982287    -0.207912     0.506667    -0.114933    -0.434833    -0.299352     0.074857     0.318994     0.235995    -0.054925    -0.262338    -0.203112
-     2.053333     1.000000    -0.041876    -0.996493     0.125333     0.985996    -0.207912    -0.968583     0.289032     0.944376    -0.368125    -0.913545     0.999123    -0.083678    -0.992115     0.166769     0.978148    -0.248690    -0.957319     0.328867     0.929776    -0.406737     0.513333    -0.104733    -0.431827    -0.309375     0.059599     0.313902     0.248168    -0.035803    -0.255309    -0.216789
-     2.080000     1.000000    -0.062791    -0.992115     0.187381     0.968583    -0.309017    -0.929776     0.425779     0.876307    -0.535827    -0.809017     0.998027    -0.125333    -0.982287     0.248690     0.951057    -0.368125    -0.904827     0.481754     0.844328    -0.587785     0.520000    -0.094400    -0.428480    -0.319117     0.044091     0.307964     0.259613    -0.016346    -0.246822    -0.229149
-     2.106667     1.000000    -0.083678    -0.985996     0.248690     0.944376    -0.406737    -0.876307     0.553392     0.783693    -0.684547    -0.669131     0.996493    -0.166769    -0.968583     0.328867     0.913545    -0.481754    -0.832921     0.621148     0.728969    -0.743145     0.526667    -0.083933    -0.424786    -0.328561     0.028353     0.301177     0.270277     0.003369    -0.236895    -0.240085
-     2.133333     1.000000    -0.104528    -0.978148     0.309017     0.913545    -0.500000    -0.809017     0.669131     0.669131    -0.809017    -0.500000     0.994522    -0.207912    -0.951057     0.406737     0.866025    -0.587785    -0.743145     0.743145     0.587785    -0.866025     0.533333    -0.073333    -0.420741    -0.337691     0.012409     0.293543     0.280111     0.023261    -0.225554    -0.249496
-     2.160000     1.000000    -0.125333    -0.968583     0.368125     0.876307    -0.587785    -0.728969     0.770513     0.535827    -0.904827    -0.309017     0.992115    -0.248690    -0.929776     0.481754     0.809017    -0.684547    -0.637424     0.844328     0.425779    -0.951057     0.540000    -0.062600    -0.416340    -0.346491    -0.003718     0.285062     0.289063     0.043247    -0.212833    -0.257289
-     2.186667     1.000000    -0.146083    -0.957319     0.425779     0.832921    -0.669131    -0.637424     0.855364     0.387516    -0.968583    -0.104528     0.989272    -0.289032    -0.904827     0.553392     0.743145    -0.770513    -0.518027     0.921863     0.248690    -0.994522     0.546667    -0.051733    -0.411579    -0.354944    -0.020002     0.275741     0.297087     0.063241    -0.198775    -0.263378
-     2.213333     1.000000    -0.166769    -0.944376     0.481754     0.783693    -0.743145    -0.535827     0.921863     0.228351    -0.998027     0.104528     0.985996    -0.328867    -0.876307     0.621148     0.669131    -0.844328    -0.387516     0.973579     0.062791    -0.994522     0.553333    -0.040733    -0.406454    -0.363033    -0.036418     0.265584     0.304134     0.083153    -0.183431    -0.267685
-     2.240000     1.000000    -0.187381    -0.929776     0.535827     0.728969    -0.809017    -0.425779     0.968583     0.062791    -0.992115     0.309017     0.982287    -0.368125    -0.844328     0.684547     0.587785    -0.904827    -0.248690     0.998027    -0.125333    -0.951057     0.560000    -0.029600    -0.400960    -0.370741    -0.052939     0.254600     0.310160     0.102893    -0.166860    -0.270143
-     2.266667     1.000000    -0.207912    -0.913545     0.587785     0.669131    -0.866025    -0.309017     0.994522    -0.104528    -0.951057     0.500000     0.978148    -0.406737    -0.809017     0.743145     0.500000    -0.951057    -0.104528     0.994522    -0.309017    -0.866025     0.566667    -0.018333    -0.395093    -0.378050    -0.069537     0.242800     0.315122     0.122367    -0.149131    -0.270694
-     2.293333     1.000000    -0.228351    -0.895712     0.637424     0.604599    -0.913545    -0.187381     0.999123    -0.268920    -0.876307     0.669131     0.973579    -0.444635    -0.770513     0.796530     0.406737    -0.982287     0.041876     0.963163    -0.481754    -0.743145     0.573333    -0.006933    -0.388847    -0.384944    -0.086184     0.230198     0.318977     0.141478    -0.130320    -0.269292
-     2.320000     1.000000    -0.248690    -0.876307     0.684547     0.535827    -0.951057    -0.062791     0.982287    -0.425779    -0.770513     0.809017     0.968583    -0.481754    -0.728969     0.844328     0.309017    -0.998027     0.187381     0.904827    -0.637424    -0.587785     0.580000     0.004600    -0.382220    -0.391403    -0.102849     0.216807     0.321688     0.160130    -0.110514    -0.265903
-     2.346667     1.000000    -0.268920    -0.855364     0.728969     0.463296    -0.978148     0.062791     0.944376    -0.570714    -0.637424     0.913545     0.963163    -0.518027    -0.684547     0.886204     0.207912    -0.998027     0.328867     0.821149    -0.770513    -0.406737     0.586667     0.016267    -0.375206    -0.397411    -0.119502     0.202645     0.323217     0.178224    -0.089805    -0.260505
-     2.373333     1.000000    -0.289032    -0.832921     0.770513     0.387516    -0.994522     0.187381     0.886204    -0.699663    -0.481754     0.978148     0.957319    -0.553392    -0.637424     0.921863     0.104528    -0.982287     0.463296     0.714473    -0.876307    -0.207912     0.593333     0.028067    -0.367801    -0.402950    -0.136110     0.187734     0.323531     0.195661    -0.068298    -0.253089
-     2.400000     1.000000    -0.309017    -0.809017     0.809017     0.309017    -1.000000     0.309017     0.809017    -0.809017    -0.309017     1.000000     0.951057    -0.587785    -0.587785     0.951057    -0.000000    -0.951057     0.587785     0.587785    -0.951057     0.000000     0.600000     0.040000    -0.360000    -0.408000    -0.152640     0.172096     0.322598     0.212339    -0.046103    -0.243663
-     2.426667     1.000000    -0.328867    -0.783693     0.844328     0.228351    -0.994522     0.425779     0.714473    -0.895712    -0.125333     0.978148     0.944376    -0.621148    -0.535827     0.973579    -0.104528    -0.904827     0.699663     0.444635    -0.992115     0.207912     0.606667     0.052067    -0.351799    -0.412544    -0.169058     0.155756     0.320392     0.228160    -0.023339    -0.232246
-     2.453333     1.000000    -0.348572    -0.756995     0.876307     0.146083    -0.978148     0.535827     0.604599    -0.957319     0.062791     0.913545     0.937282    -0.653421    -0.481754     0.989272    -0.207912    -0.844328     0.796530     0.289032    -0.998027     0.406737     0.613333     0.064267    -0.343194    -0.416562    -0.185329     0.138743     0.316888     0.243021    -0.000134    -0.218875
-     2.480000     1.000000    -0.368125    -0.728969     0.904827     0.062791    -0.951057     0.637424     0.481754    -0.992115     0.248690     0.809017     0.929776    -0.684547    -0.425779     0.998027    -0.309017    -0.770513     0.876307     0.125333    -0.968583     0.587785     0.620000     0.076600    -0.334180    -0.420035    -0.201415     0.121087     0.312065     0.256824     0.023379    -0.203602
-     2.506667     1.000000    -0.387516    -0.699663     0.929776    -0.020942    -0.913545     0.728969     0.348572    -0.999123     0.425779     0.669131     0.921863    -0.714473    -0.368125     0.999781    -0.406737    -0.684547     0.937282    -0.041876    -0.904827     0.743145     0.626667     0.089067    -0.324753    -0.422945    -0.217280     0.102824     0.305907     0.269470     0.047056    -0.186496
-     2.533333     1.000000    -0.406737    -0.669131     0.951057    -0.104528    -0.866025     0.809017     0.207912    -0.978148     0.587785     0.500000     0.913545    -0.743145    -0.309017     0.994522    -0.500000    -0.587785     0.978148    -0.207912    -0.809017     0.866025     0.633333     0.101667    -0.314907    -0.425272    -0.232885     0.083989     0.298402     0.280862     0.070748    -0.167642
-     2.560000     1.000000    -0.425779    -0.637424     0.968583    -0.187381    -0.809017     0.876307     0.062791    -0.929776     0.728969     0.309017     0.904827    -0.770513    -0.248690     0.982287    -0.587785    -0.481754     0.998027    -0.368125    -0.684547     0.951057     0.640000     0.114400    -0.304640    -0.426997    -0.248188     0.064623     0.289542     0.290905     0.094301    -0.147144
-     2.586667     1.000000    -0.444635    -0.604599     0.982287    -0.268920    -0.743145     0.929776    -0.083678    -0.855364     0.844328     0.104528     0.895712    -0.796530    -0.187381     0.963163    -0.669131    -0.368125     0.996493    -0.518027    -0.535827     0.994522     0.646667     0.127267    -0.293946    -0.428099    -0.263150     0.044770     0.279324     0.299506     0.117554    -0.125121
-     2.613333     1.000000    -0.463296    -0.570714     0.992115    -0.348572    -0.669131     0.968583    -0.228351    -0.756995     0.929776    -0.104528     0.886204    -0.821149    -0.125333     0.937282    -0.743145    -0.248690     0.973579    -0.653421    -0.368125     0.994522     0.653333     0.140267    -0.282821    -0.428558    -0.277728     0.024475     0.267750     0.306577     0.140339    -0.101712
-     2.640000     1.000000    -0.481754    -0.535827     0.998027    -0.425779    -0.587785     0.992115    -0.368125    -0.637424     0.982287    -0.309017     0.876307    -0.844328    -0.062791     0.904827    -0.809017    -0.125333     0.929776    -0.770513    -0.187381     0.951057     0.660000     0.153400    -0.271260    -0.428355    -0.291878     0.003790     0.254827     0.312032     0.162487    -0.077070
-     2.666667     1.000000    -0.500000    -0.500000     1.000000    -0.500000    -0.500000     1.000000    -0.500000    -0.500000     1.000000    -0.500000     0.866025    -0.866025     0.000000     0.866025    -0.866025     0.000000     0.866025    -0.866025     0.000000     0.866025     0.666667     0.166667    -0.259259    -0.427469    -0.305556    -0.017233     0.240569     0.315790     0.183822    -0.051370
-     2.693333     1.000000    -0.518027    -0.463296     0.998027    -0.570714    -0.406737     0.992115    -0.621148    -0.348572     0.982287    -0.669131     0.855364    -0.886204     0.062791     0.821149    -0.913545     0.125333     0.783693    -0.937282     0.187381     0.743145     0.673333     0.180067    -0.246814    -0.425879    -0.318714    -0.038536     0.224996     0.317776     0.204168    -0.024800
-     2.720000     1.000000    -0.535827    -0.425779     0.992115    -0.637424    -0.309017     0.968583    -0.728969    -0.187381     0.929776    -0.809017     0.844328    -0.904827     0.125333     0.770513    -0.951057     0.248690     0.684547    -0.982287     0.368125     0.587785     0.680000     0.193600    -0.233920    -0.423565    -0.331307    -0.060059     0.208132     0.317920     0.223344     0.002433
-     2.746667     1.000000    -0.553392    -0.387516     0.982287    -0.699663    -0.207912     0.929776    -0.821149    -0.020942     0.844328    -0.913545     0.832921    -0.921863     0.187381     0.714473    -0.978148     0.368125     0.570714    -0.999781     0.535827     0.406737     0.686667     0.207267    -0.220573    -0.420505    -0.343286    -0.081738     0.190009     0.316158     0.241171     0.030106
-     2.773333     1.000000    -0.570714    -0.348572     0.968583    -0.756995    -0.104528     0.876307    -0.895712     0.146083     0.728969    -0.978148     0.821149    -0.937282     0.248690     0.653421    -0.994522     0.481754     0.444635    -0.989272     0.684547     0.207912     0.693333     0.221067    -0.206767    -0.416678    -0.354600    -0.103504     0.170669     0.312435     0.257469     0.057981
-     2.800000     1.000000    -0.587785    -0.309017     0.951057    -0.809017     0.000000     0.809017    -0.951057     0.309017     0.587785    -1.000000     0.809017    -0.951057     0.309017     0.587785    -1.000000     0.587785     0.309017    -0.951057     0.809017    -0.000000     0.700000     0.235000    -0.192500    -0.412062    -0.365199    -0.125286     0.150155     0.306704     0.272060     0.085806
-     2.826667     1.000000    -0.604599    -0.268920     0.929776    -0.855364     0.104528     0.728969    -0.985996     0.463296     0.425779    -0.978148     0.796530    -0.963163     0.368125     0.518027    -0.994522     0.684547     0.166769    -0.886204     0.904827    -0.207912     0.706667     0.249067    -0.177766    -0.406637    -0.375030    -0.147008     0.128524     0.298926     0.284767     0.113314
-     2.853333     1.000000    -0.621148    -0.228351     0.904827    -0.895712     0.207912     0.637424    -0.999781     0.604599     0.248690    -0.913545     0.783693    -0.973579     0.425779     0.444635    -0.978148     0.770513     0.020942    -0.796530     0.968583    -0.406737     0.713333     0.263267    -0.162561    -0.400380    -0.384039    -0.168588     0.105837     0.289072     0.295420     0.140228
-     2.880000     1.000000    -0.637424    -0.187381     0.876307    -0.929776     0.309017     0.535827    -0.992115     0.728969     0.062791    -0.809017     0.770513    -0.982287     0.481754     0.368125    -0.951057     0.844328    -0.125333    -0.684547     0.998027    -0.587785     0.720000     0.277600    -0.146880    -0.393269    -0.392172    -0.189944     0.082166     0.277125     0.303853     0.166259
-     2.906667     1.000000    -0.653421    -0.146083     0.844328    -0.957319     0.406737     0.425779    -0.963163     0.832921    -0.125333    -0.669131     0.756995    -0.989272     0.535827     0.289032    -0.913545     0.904827    -0.268920    -0.553392     0.992115    -0.743145     0.726667     0.292067    -0.130719    -0.385281    -0.399373    -0.210985     0.057590     0.263078     0.309908     0.191110
-     2.933333     1.000000    -0.669131    -0.104528     0.809017    -0.978148     0.500000     0.309017    -0.913545     0.913545    -0.309017    -0.500000     0.743145    -0.994522     0.587785     0.207912    -0.866025     0.951057    -0.406737    -0.406737     0.951057    -0.866025     0.733333     0.306667    -0.114074    -0.376395    -0.405582    -0.231620     0.032197     0.246939     0.313436     0.214476
-     2.960000     1.000000    -0.684547    -0.062791     0.770513    -0.992115     0.587785     0.187381    -0.844328     0.968583    -0.481754    -0.309017     0.728969    -0.998027     0.637424     0.125333    -0.809017     0.982287    -0.535827    -0.248690     0.876307    -0.951057     0.740000     0.321400    -0.096940    -0.366587    -0.410742    -0.251751     0.006087     0.228728     0.314300     0.236051
-     2.986667     1.000000    -0.699663    -0.020942     0.728969    -0.999123     0.669131     0.062791    -0.756995     0.996493    -0.637424    -0.104528     0.714473    -0.999781     0.684547     0.041876    -0.743145     0.998027    -0.653421    -0.083678     0.770513    -0.994522     0.746667     0.336267    -0.079313    -0.355835    -0.414792    -0.271275    -0.020632     0.208481     0.312375     0.255523
-     3.013333     1.000000    -0.714473     0.020942     0.684547    -0.999123     0.743145    -0.062791    -0.653421     0.996493    -0.770513     0.104528     0.699663    -0.999781     0.728969    -0.041876    -0.669131     0.998027    -0.756995     0.083678     0.637424    -0.994522     0.753333     0.351267    -0.061187    -0.344115    -0.417671    -0.290087    -0.047842     0.186249     0.307552     0.272585
-     3.040000     1.000000    -0.728969     0.062791     0.637424    -0.992115     0.809017    -0.187381    -0.535827     0.968583    -0.876307     0.309017     0.684547    -0.998027     0.770513    -0.125333    -0.587785     0.982287    -0.844328     0.248690     0.481754    -0.951057     0.760000     0.366400    -0.042560    -0.331405    -0.419314    -0.308073    -0.075411     0.162103     0.299740     0.286932
-     3.066667     1.000000    -0.743145     0.104528     0.587785    -0.978148     0.866025    -0.309017    -0.406737     0.913545    -0.951057     0.500000     0.669131    -0.994522     0.809017    -0.207912    -0.500000     0.951057    -0.913545     0.406737     0.309017    -0.866025     0.766667     0.381667    -0.023426    -0.317680    -0.419657    -0.325119    -0.103201     0.136128     0.288867     0.298268
-     3.093333     1.000000    -0.756995     0.146083     0.535827    -0.957319     0.913545    -0.425779    -0.268920     0.832921    -0.992115     0.669131     0.653421    -0.989272     0.844328    -0.289032    -0.406737     0.904827    -0.963163     0.553392     0.125333    -0.743145     0.773333     0.397067    -0.003781    -0.302917    -0.418635    -0.341101    -0.131056     0.108432     0.274886     0.306310
-     3.120000     1.000000    -0.770513     0.187381     0.481754    -0.929776     0.951057    -0.535827    -0.125333     0.728969    -0.998027     0.809017     0.637424    -0.982287     0.876307    -0.368125    -0.309017     0.844328    -0.992115     0.684547    -0.062791    -0.587785     0.780000     0.412600     0.016380    -0.287091    -0.416180    -0.355895    -0.158813     0.079144     0.257772     0.310789
-     3.146667     1.000000    -0.783693     0.228351     0.425779    -0.895712     0.978148    -0.637424     0.020942     0.604599    -0.968583     0.913545     0.621148    -0.973579     0.904827    -0.444635    -0.207912     0.770513    -0.999781     0.796530    -0.248690    -0.406737     0.786667     0.428267     0.037061    -0.270180    -0.412223    -0.369368    -0.186294     0.048413     0.237532     0.311460
-     3.173333     1.000000    -0.796530     0.268920     0.368125    -0.855364     0.994522    -0.728969     0.166769     0.463296    -0.904827     0.978148     0.604599    -0.963163     0.929776    -0.518027    -0.104528     0.684547    -0.985996     0.886204    -0.425779    -0.207912     0.793333     0.444067     0.058266    -0.252157    -0.406694    -0.381382    -0.213308     0.016413     0.214203     0.308103
-     3.200000     1.000000    -0.809017     0.309017     0.309017    -0.809017     1.000000    -0.809017     0.309017     0.309017    -0.809017     1.000000     0.587785    -0.951057     0.951057    -0.587785    -0.000000     0.587785    -0.951057     0.951057    -0.587785    -0.000000     0.800000     0.460000     0.080000    -0.233000    -0.399520    -0.391796    -0.239651    -0.016655     0.187855     0.300530
-     3.226667     1.000000    -0.821149     0.348572     0.248690    -0.756995     0.994522    -0.876307     0.444635     0.146083    -0.684547     0.978148     0.570714    -0.937282     0.968583    -0.653421     0.104528     0.481754    -0.895712     0.989272    -0.728969     0.207912     0.806667     0.476067     0.102267    -0.212683    -0.390629    -0.400461    -0.265104    -0.050567     0.158600     0.288590
-     3.253333     1.000000    -0.832921     0.387516     0.187381    -0.699663     0.978148    -0.929776     0.570714    -0.020942    -0.535827     0.913545     0.553392    -0.921863     0.982287    -0.714473     0.207912     0.368125    -0.821149     0.999781    -0.844328     0.406737     0.813333     0.492267     0.125073    -0.191180    -0.379946    -0.407224    -0.289435    -0.085067     0.126587     0.272180
-     3.280000     1.000000    -0.844328     0.425779     0.125333    -0.637424     0.951057    -0.968583     0.684547    -0.187381    -0.368125     0.809017     0.535827    -0.904827     0.992115    -0.770513     0.309017     0.248690    -0.728969     0.982287    -0.929776     0.587785     0.820000     0.508600     0.148420    -0.168467    -0.367394    -0.411926    -0.312395    -0.119873     0.092015     0.251245
-     3.306667     1.000000    -0.855364     0.463296     0.062791    -0.570714     0.913545    -0.992115     0.783693    -0.348572    -0.187381     0.669131     0.518027    -0.886204     0.998027    -0.821149     0.406737     0.125333    -0.621148     0.937282    -0.982287     0.743145     0.826667     0.525067     0.172314    -0.144519    -0.352895    -0.414400    -0.333721    -0.154668     0.055130     0.225792
-     3.333333     1.000000    -0.866025     0.500000    -0.000000    -0.500000     0.866025    -1.000000     0.866025    -0.500000     0.000000     0.500000     0.500000    -0.866025     1.000000    -0.866025     0.500000    -0.000000    -0.500000     0.866025    -1.000000     0.866025     0.833333     0.541667     0.196759    -0.119309    -0.336372    -0.414476    -0.353133    -0.189104     0.016233     0.195895
-     3.360000     1.000000    -0.876307     0.535827    -0.062791    -0.425779     0.809017    -0.992115     0.929776    -0.637424     0.187381     0.309017     0.481754    -0.844328     0.998027    -0.904827     0.587785    -0.125333    -0.368125     0.770513    -0.982287     0.951057     0.840000     0.558400     0.221760    -0.092813    -0.317741    -0.411977    -0.370335    -0.222797    -0.024319     0.161705
-     3.386667     1.000000    -0.886204     0.570714    -0.125333    -0.348572     0.743145    -0.968583     0.973579    -0.756995     0.368125     0.104528     0.463296    -0.821149     0.992115    -0.937282     0.669131    -0.248690    -0.228351     0.653421    -0.929776     0.994522     0.846667     0.575267     0.247321    -0.065003    -0.296921    -0.406719    -0.385013    -0.255329    -0.066103     0.123458
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+       2.0267       1.0000      -0.0209      -0.9991       0.0628       0.9965      -0.1045      -0.9921       0.1461       0.9860      -0.1874      -0.9781       0.9998      -0.0419      -0.9980       0.0837       0.9945      -0.1253      -0.9893       0.1668       0.9823      -0.2079       0.5067      -0.1149      -0.4348      -0.2994       0.0749       0.3190       0.2360      -0.0549      -0.2623      -0.2031
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+       2.1333       1.0000      -0.1045      -0.9781       0.3090       0.9135      -0.5000      -0.8090       0.6691       0.6691      -0.8090      -0.5000       0.9945      -0.2079      -0.9511       0.4067       0.8660      -0.5878      -0.7431       0.7431       0.5878      -0.8660       0.5333      -0.0733      -0.4207      -0.3377       0.0124       0.2935       0.2801       0.0233      -0.2256      -0.2495
+       2.1600       1.0000      -0.1253      -0.9686       0.3681       0.8763      -0.5878      -0.7290       0.7705       0.5358      -0.9048      -0.3090       0.9921      -0.2487      -0.9298       0.4818       0.8090      -0.6845      -0.6374       0.8443       0.4258      -0.9511       0.5400      -0.0626      -0.4163      -0.3465      -0.0037       0.2851       0.2891       0.0432      -0.2128      -0.2573
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+       3.5200       1.0000      -0.9298       0.7290      -0.4258       0.0628       0.3090      -0.6374       0.8763      -0.9921       0.9686      -0.8090       0.3681      -0.6845       0.9048      -0.9980       0.9511      -0.7705       0.4818      -0.1253      -0.2487       0.5878       0.8800       0.6616       0.3837       0.0947      -0.1570      -0.3322      -0.4083      -0.3830      -0.2738      -0.1130
+       3.5467       1.0000      -0.9373       0.7570      -0.4818       0.1461       0.2079      -0.5358       0.7965      -0.9573       0.9980      -0.9135       0.3486      -0.6534       0.8763      -0.9893       0.9781      -0.8443       0.6046      -0.2890      -0.0628       0.4067       0.8867       0.6793       0.4127       0.1309      -0.1212      -0.3061      -0.4002      -0.3975      -0.3100      -0.1644
+       3.5733       1.0000      -0.9444       0.7837      -0.5358       0.2284       0.1045      -0.4258       0.6997      -0.8957       0.9921      -0.9781       0.3289      -0.6211       0.8443      -0.9736       0.9945      -0.9048       0.7145      -0.4446       0.1253       0.2079       0.8933       0.6971       0.4423       0.1687      -0.0826      -0.2759      -0.3869      -0.4066      -0.3422      -0.2149
+       3.6000       1.0000      -0.9511       0.8090      -0.5878       0.3090      -0.0000      -0.3090       0.5878      -0.8090       0.9511      -1.0000       0.3090      -0.5878       0.8090      -0.9511       1.0000      -0.9511       0.8090      -0.5878       0.3090      -0.0000       0.9000       0.7150       0.4725       0.2079      -0.0411      -0.2412      -0.3678      -0.4097      -0.3695      -0.2631
+       3.6267       1.0000      -0.9573       0.8329      -0.6374       0.3875      -0.1045      -0.1874       0.4633      -0.6997       0.8763      -0.9781       0.2890      -0.5534       0.7705      -0.9219       0.9945      -0.9823       0.8862      -0.7145       0.4818      -0.2079       0.9067       0.7331       0.5033       0.2488       0.0034      -0.2017      -0.3426      -0.4058      -0.3905      -0.3075
+       3.6533       1.0000      -0.9632       0.8554      -0.6845       0.4633      -0.2079      -0.0628       0.3289      -0.5707       0.7705      -0.9135       0.2689      -0.5180       0.7290      -0.8862       0.9781      -0.9980       0.9444      -0.8211       0.6374      -0.4067       0.9133       0.7513       0.5347       0.2912       0.0509      -0.1573      -0.3106      -0.3942      -0.4039      -0.3462
+       3.6800       1.0000      -0.9686       0.8763      -0.7290       0.5358      -0.3090       0.0628       0.1874      -0.4258       0.6374      -0.8090       0.2487      -0.4818       0.6845      -0.8443       0.9511      -0.9980       0.9823      -0.9048       0.7705      -0.5878       0.9200       0.7696       0.5667       0.3352       0.1017      -0.1077      -0.2713      -0.3737      -0.4083      -0.3773
+       3.7067       1.0000      -0.9736       0.8957      -0.7705       0.6046      -0.4067       0.1874       0.0419      -0.2689       0.4818      -0.6691       0.2284      -0.4446       0.6374      -0.7965       0.9135      -0.9823       0.9991      -0.9632       0.8763      -0.7431       0.9267       0.7881       0.5993       0.3809       0.1558      -0.0526      -0.2242      -0.3434      -0.4019      -0.3985
+       3.7333       1.0000      -0.9781       0.9135      -0.8090       0.6691      -0.5000       0.3090      -0.1045      -0.1045       0.3090      -0.5000       0.2079      -0.4067       0.5878      -0.7431       0.8660      -0.9511       0.9945      -0.9945       0.9511      -0.8660       0.9333       0.8067       0.6326       0.4282       0.2134       0.0082      -0.1686      -0.3023      -0.3830      -0.4072
+       3.7600       1.0000      -0.9823       0.9298      -0.8443       0.7290      -0.5878       0.4258      -0.2487       0.0628       0.1253      -0.3090       0.1874      -0.3681       0.5358      -0.6845       0.8090      -0.9048       0.9686      -0.9980       0.9921      -0.9511       0.9400       0.8254       0.6665       0.4773       0.2744       0.0751      -0.1040      -0.2491      -0.3498      -0.4006
+       3.7867       1.0000      -0.9860       0.9444      -0.8763       0.7837      -0.6691       0.5358      -0.3875       0.2284      -0.0628      -0.1045       0.1668      -0.3289       0.4818      -0.6211       0.7431      -0.8443       0.9219      -0.9736       0.9980      -0.9945       0.9467       0.8443       0.7010       0.5280       0.3390       0.1484      -0.0298      -0.1826      -0.3001      -0.3755
+       3.8133       1.0000      -0.9893       0.9573      -0.9048       0.8329      -0.7431       0.6374      -0.5180       0.3875      -0.2487       0.1045       0.1461      -0.2890       0.4258      -0.5534       0.6691      -0.7705       0.8554      -0.9219       0.9686      -0.9945       0.9533       0.8633       0.7361       0.5806       0.4074       0.2282       0.0549      -0.1016      -0.2317      -0.3283
+       3.8400       1.0000      -0.9921       0.9686      -0.9298       0.8763      -0.8090       0.7290      -0.6374       0.5358      -0.4258       0.3090       0.1253      -0.2487       0.3681      -0.4818       0.5878      -0.6845       0.7705      -0.8443       0.9048      -0.9511       0.9600       0.8824       0.7718       0.6349       0.4796       0.3151       0.1506      -0.0046      -0.1422      -0.2552
+       3.8667       1.0000      -0.9945       0.9781      -0.9511       0.9135      -0.8660       0.8090      -0.7431       0.6691      -0.5878       0.5000       0.1045      -0.2079       0.3090      -0.4067       0.5000      -0.5878       0.6691      -0.7431       0.8090      -0.8660       0.9667       0.9017       0.8082       0.6910       0.5558       0.4091       0.2581       0.1098      -0.0289      -0.1519
+       3.8933       1.0000      -0.9965       0.9860      -0.9686       0.9444      -0.9135       0.8763      -0.8329       0.7837      -0.7290       0.6691       0.0837      -0.1668       0.2487      -0.3289       0.4067      -0.4818       0.5534      -0.6211       0.6845      -0.7431       0.9733       0.9211       0.8453       0.7490       0.6360       0.5108       0.3781       0.2432       0.1109      -0.0137
+       3.9200       1.0000      -0.9980       0.9921      -0.9823       0.9686      -0.9511       0.9298      -0.9048       0.8763      -0.8443       0.8090       0.0628      -0.1253       0.1874      -0.2487       0.3090      -0.3681       0.4258      -0.4818       0.5358      -0.5878       0.9800       0.9406       0.8830       0.8089       0.7204       0.6204       0.5115       0.3971       0.2804       0.1647
+       3.9467       1.0000      -0.9991       0.9965      -0.9921       0.9860      -0.9781       0.9686      -0.9573       0.9444      -0.9298       0.9135       0.0419      -0.0837       0.1253      -0.1668       0.2079      -0.2487       0.2890      -0.3289       0.3681      -0.4067       0.9867       0.9603       0.9213       0.8706       0.8092       0.7382       0.6590       0.5733       0.4827       0.3889
+       3.9733       1.0000      -0.9998       0.9991      -0.9980       0.9965      -0.9945       0.9921      -0.9893       0.9860      -0.9823       0.9781       0.0209      -0.0419       0.0628      -0.0837       0.1045      -0.1253       0.1461      -0.1668       0.1874      -0.2079       0.9933       0.9801       0.9603       0.9343       0.9023       0.8646       0.8216       0.7737       0.7213       0.6651
+       4.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       0.0000      -0.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
diff --git a/regtest/ves/rt-bf-combined/plumed.dat b/regtest/ves/rt-bf-combined/plumed.dat
index c2e2104dc5..85e37cd197 100644
--- a/regtest/ves/rt-bf-combined/plumed.dat
+++ b/regtest/ves/rt-bf-combined/plumed.dat
@@ -47,7 +47,7 @@ VES_OUTPUT_BASISFUNCTIONS ...
  TARGET_DISTRIBUTION3=bf_t3
  TARGET_DISTRIBUTION4=bf_t4
  TARGET_DISTRIBUTION5=bf_t5
- FORMAT_VALUES_DERIVS=%13.6f
+ FORMAT_VALUES_DERIVS=%13.4f
  FORMAT_TARGETDIST_AVERAGES=%13.6f
 ... VES_OUTPUT_BASISFUNCTIONS
 
@@ -72,7 +72,7 @@ VES_OUTPUT_BASISFUNCTIONS ...
  TARGET_DISTRIBUTION3=bf2_t3
  TARGET_DISTRIBUTION4=bf2_t4
  TARGET_DISTRIBUTION5=bf2_t5
- FORMAT_VALUES_DERIVS=%13.6f
+ FORMAT_VALUES_DERIVS=%13.4f
  FORMAT_TARGETDIST_AVERAGES=%13.6f
 ... VES_OUTPUT_BASISFUNCTIONS
 
diff --git a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference
index a357a58b57..2fdb3d1eb7 100644
--- a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference
+++ b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference
@@ -4,404 +4,404 @@
 #! SET max 4.0
 #! SET nbins  401
 #! SET periodic false
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-     -4.92500      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
-     -4.90000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
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-     -4.82500      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
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-     -4.62500      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
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-     -4.17500      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000      0.00000
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-     -4.00000      0.00000      0.25000     -0.75000      1.50000     -2.50000      3.75000     -5.25000      7.00000     -9.00000     11.25000    -13.75000     16.50000    -19.50000     22.75000    -26.25000     30.00000    -34.00000     38.25000    -42.75000     47.50000    -52.50000
-     -3.97500      0.00000      0.25000     -0.74531      1.47664     -2.43020      3.58798     -4.92798      6.42458     -8.04894      9.76944    -11.55221     13.36163    -15.16093     16.91277    -18.57982     20.12540    -21.51407     22.71221    -23.68856     24.41483    -24.86611
-     -3.95000      0.00000      0.25000     -0.74063      1.45342     -2.36142      3.43000     -4.61798      5.87888     -7.16244      8.41619     -9.58716     10.62356    -11.47651     12.10168    -12.46076     12.52284    -12.26556     11.67597    -10.75122      9.49885     -7.93684
-     -3.92500      0.00000      0.25000     -0.73594      1.43035     -2.29365      3.27601     -4.31971      5.36187     -6.33748      7.18254     -7.83717      8.24869     -8.37423      8.18311     -7.65862      6.79921     -5.61904      4.14781     -2.42991      0.52293      1.50455
-     -3.90000      0.00000      0.25000     -0.73125      1.40742     -2.22688      3.12595     -4.03290      4.87257     -5.57115      6.06109     -6.28557      6.20252     -5.78769      5.03684     -3.96672      2.61473     -1.03752     -0.69177      2.48717     -4.25450      5.89653
-     -3.87500      0.00000      0.25000     -0.72656      1.38464     -2.16112      2.97976     -3.75728      4.40998     -4.86061      5.04480     -4.91663      4.45299     -3.65625      2.55507     -1.20335     -0.32282      1.92988     -3.51300      4.96322     -6.17519      7.05484
-     -3.85000      0.00000      0.25000     -0.72187      1.36201     -2.09635      2.83740     -3.49256      3.97316     -4.20313      4.12692     -3.71553      2.97039     -1.92461      0.64133      0.79062     -2.26344      3.65903     -4.85884      5.75410     -6.25555      6.30187
-     -3.82500      0.00000      0.25000     -0.71719      1.33953     -2.03257      2.69879     -3.23850      3.56117     -3.59609      3.30104     -2.66832      1.72718     -0.54248     -0.79038      2.15396     -3.41973      4.46069     -5.16420      5.44393     -5.24963      4.57367
-     -3.80000      0.00000      0.25000     -0.71250      1.31719     -1.96977      2.56389     -2.99481      3.17311     -3.03691      2.56101     -1.76191      0.69789      0.53581     -1.81652      3.00709     -3.97127      4.58935     -4.77279      4.47570     -3.70211      2.50784
-     -3.77500      0.00000      0.25000     -0.70781      1.29500     -1.90794      2.43264     -2.76125      2.80809     -2.52316      1.90101     -0.98398     -0.14097      1.35162     -2.50476      3.45398     -4.06855      4.25113     -3.95191      3.17743     -1.99254      0.51522
-     -3.75000      0.00000      0.25000     -0.70312      1.27295     -1.84708      2.30499     -2.53755      2.46524     -2.05244      1.31545     -0.32300     -0.81108      1.94227     -2.91483      3.58383     -3.83664      3.61074     -2.90527      1.78446     -0.37213     -1.16227
-     -3.72500      0.00000      0.25000     -0.69844      1.25105     -1.78718      2.18088     -2.32347      2.14372     -1.62248      0.79905      0.23185     -1.33236      2.34140     -3.09916      3.47269     -3.37835      2.79771     -1.78408      0.45830      1.00591     -2.40522
-     -3.70000      0.00000      0.25000     -0.69375      1.22930     -1.72823      2.06026     -2.11876      1.84270     -1.23106      0.34676      0.69069     -1.72311      2.57917     -3.10357      3.18487     -2.77718      1.91185     -0.69670     -0.69751      2.06164     -3.18018
-     -3.67500      0.00000      0.25000     -0.68906      1.20769     -1.67024      1.94308     -1.92316      1.56137     -0.87605     -0.04619      1.06298     -2.00008      2.68258     -2.96788      2.77429     -2.09995      1.02804      0.28314     -1.62409      2.76829     -3.51102
-     -3.65000      0.00000      0.25000     -0.68437      1.18623     -1.61318      1.82928     -1.73645      1.29896     -0.55541     -0.38436      1.35754     -2.17859      2.67571     -2.72649      2.28568     -1.39912      0.20044      1.10933     -2.29630      3.13620     -3.45703
-     -3.62500      0.00000      0.25000     -0.67969      1.16492     -1.55706      1.71880     -1.55839      1.05469     -0.26716     -0.67204      1.58259     -2.27262      2.57989     -2.40889      1.75569     -0.71489     -0.53381      1.75734     -2.71364      3.20014     -3.09642
-     -3.60000      0.00000      0.25000     -0.67500      1.14375     -1.50187      1.61161     -1.38874      0.82783     -0.00939     -0.91334      1.74578     -2.29485      2.41401     -2.04017      1.21386     -0.07707     -1.15143      2.21922     -2.89293      3.00941     -2.51430
-     -3.57500      0.00000      0.25000     -0.67031      1.12273     -1.44761      1.50764     -1.22726      0.61763      0.21971     -1.11211      1.85422     -2.25681      2.19464     -1.64149      0.68355      0.49324     -1.64019      2.49939     -2.86238      2.62039     -1.79418
-     -3.55000      0.00000      0.25000     -0.66562      1.10186     -1.39426      1.40684     -1.07375      0.42341      0.42190     -1.27202      1.91449     -2.16891      1.93627     -1.23043      0.18280      0.98225     -1.99661      2.61109     -2.65693      2.09091     -1.01227
-     -3.52500      0.00000      0.25000     -0.66094      1.08113     -1.34182      1.30917     -0.92796      0.24447      0.59888     -1.39652      1.93268     -2.04051      1.65148     -0.82147     -0.27500      1.38213     -2.22388      2.57356     -2.31461      1.47629     -0.23400
-     -3.50000      0.00000      0.25000     -0.65625      1.06055     -1.29028      1.21456     -0.78969      0.08013      0.75225     -1.48887      1.91444     -1.88002      1.35111     -0.42627     -0.68038      1.68991     -2.33017      2.40971     -1.87378      0.82662      0.48775
-     -3.47500      0.00000      0.25000     -0.65156      1.04011     -1.23964      1.12298     -0.65872     -0.07024      0.88358     -1.55216      1.86494     -1.69497      1.04440     -0.05404     -1.02724      1.90647     -2.32718      2.14422     -1.37108      0.18508      1.11320
-     -3.45000      0.00000      0.25000     -0.64688      1.01982     -1.18990      1.03436     -0.53483     -0.20730      0.99436     -1.58927      1.78895     -1.49203      0.73917      0.28818     -1.31225      2.03572     -2.22893      1.80211     -0.84003     -0.41293      1.61529
-     -3.42500      0.00000      0.25000     -0.64219      0.99968     -1.14103      0.94867     -0.41781     -0.33165      1.08602     -1.60294      1.69084     -1.27712      0.44192      0.59522     -1.53444      2.08383     -2.05079      1.40765     -0.31007     -0.94010      1.97868
-     -3.40000      0.00000      0.25000     -0.63750      0.97969     -1.09305      0.86584     -0.30747     -0.44389      1.15991     -1.59571      1.57463     -1.05542      0.15800      0.86358     -1.69471      2.05863     -1.80864      0.98348      0.19395     -1.37698      2.19832
-     -3.37500      0.00000      0.25000     -0.63281      0.95984     -1.04593      0.78584     -0.20360     -0.54462      1.21736     -1.57000      1.44394     -0.83148     -0.10831      1.09115     -1.79551      1.96903     -1.51829      0.55009      0.65202     -1.71151      2.27783
-     -3.35000      0.00000      0.25000     -0.62812      0.94014     -0.99968      0.70861     -0.10599     -0.63438      1.25962     -1.52805      1.30210     -0.60921     -0.35366      1.27704     -1.84045      1.82460     -1.19493      0.12541      1.04897     -1.93821      2.22776
-     -3.32500      0.00000      0.25000     -0.62344      0.92058     -0.95429      0.63410     -0.01446     -0.71374      1.28788     -1.47196      1.15210     -0.39199     -0.57554      1.42135     -1.83407      1.63517     -0.85274     -0.27539      1.37420     -2.05738      2.06388
-     -3.30000      0.00000      0.25000     -0.61875      0.90117     -0.90976      0.56227      0.07119     -0.78323      1.30328     -1.40368      0.99665     -0.18265     -0.77218      1.52506     -1.78155      1.41055     -0.50467     -0.63998      1.62139     -2.07407      1.80554
-     -3.27500      0.00000      0.25000     -0.61406      0.88191     -0.86606      0.49307      0.15114     -0.84336      1.30692     -1.32505      0.83818      0.01641     -0.94247      1.58982     -1.68849      1.16027     -0.16222     -0.95885      1.78806     -1.99716      1.47425
-     -3.25000      0.00000      0.25000     -0.60938      0.86279     -0.82321      0.42644      0.22559     -0.89464      1.29983     -1.23776      0.67884      0.20325     -1.08586      1.61785     -1.56073      0.89336      0.16468     -1.22516      1.87508     -1.83842      1.09227
-     -3.22500      0.00000      0.25000     -0.60469      0.84382     -0.78119      0.36235      0.29471     -0.93756      1.28300     -1.14338      0.52057      0.37632     -1.20230      1.61180     -1.40421      0.61823      0.46770     -1.43461      1.88613     -1.61156      0.68162
-     -3.20000      0.00000      0.25000     -0.60000      0.82500     -0.74000      0.30075      0.35868     -0.97259      1.25737     -1.04337      0.36506      0.53441     -1.29217      1.57467     -1.22481      0.34254      0.74013     -1.58517      1.82719     -1.33148      0.26308
-     -3.17500      0.00000      0.25000     -0.59531      0.80632     -0.69963      0.24159      0.41768     -1.00018      1.22384     -0.93908      0.21379      0.67663     -1.35620      1.50966     -1.02823      0.07313      0.97682     -1.67687      1.70603     -1.01354     -0.14449
-     -3.15000      0.00000      0.25000     -0.59062      0.78779     -0.66007      0.18482      0.47188     -1.02077      1.18326     -0.83174      0.06804      0.80240     -1.39545      1.42014     -0.81996     -0.18402      1.17412     -1.71150      1.53171     -0.67287     -0.52466
-     -3.12500      0.00000      0.25000     -0.58594      0.76941     -0.62132      0.13040      0.52146     -1.03481      1.13643     -0.72249     -0.07109      0.91137     -1.41120      1.30955     -0.60512     -0.42382      1.32976     -1.69236      1.31411     -0.32395     -0.86378
-     -3.10000      0.00000      0.25000     -0.58125      0.75117     -0.58337      0.07829      0.56657     -1.04269      1.08411     -0.61236     -0.20267      1.00345     -1.40495      1.18133     -0.38847     -0.64207      1.44276     -1.62396      1.06354      0.01990     -1.15117
-     -3.07500      0.00000      0.25000     -0.57656      0.73308     -0.54621      0.02843      0.60738     -1.04483      1.02702     -0.50231     -0.32594      1.07872     -1.37835      1.03891     -0.17437     -0.83544      1.51330     -1.51176      0.79037      0.34680     -1.37920
-     -3.05000      0.00000      0.25000     -0.57187      0.71514     -0.50985     -0.01921      0.64405     -1.04161      0.96585     -0.39318     -0.44026      1.13747     -1.33320      0.88558      0.03329     -1.00142      1.54257     -1.36191      0.50470      0.64653     -1.54317
-     -3.02500      0.00000      0.25000     -0.56719      0.69734     -0.47426     -0.06469      0.67674     -1.03339      0.90124     -0.28575     -0.54517      1.18012     -1.27134      0.72455      0.23110     -1.13832      1.53260     -1.18103      0.21609      0.91072     -1.64118
-     -3.00000      0.00000      0.25000     -0.56250      0.67969     -0.43945     -0.10803      0.70560     -1.02056      0.83379     -0.18072     -0.64029      1.20725     -1.19469      0.55884      0.41608     -1.24517      1.48619     -0.97596     -0.06661      1.13288     -1.67392
-     -2.97500      0.00000      0.25000     -0.55781      0.66218     -0.40541     -0.14930      0.73078     -1.00344      0.76406     -0.07870     -0.72539      1.21953     -1.10518      0.39130      0.58576     -1.32168      1.40672     -0.75361     -0.33551      1.30841     -1.64430
-     -2.95000      0.00000      0.25000     -0.55312      0.64482     -0.37214     -0.18852      0.75243     -0.98239      0.69260      0.01975     -0.80031      1.21775     -1.00476      0.22455      0.73811     -1.36818      1.29801     -0.52071     -0.58373      1.43455     -1.55720
-     -2.92500      0.00000      0.25000     -0.54844      0.62761     -0.33961     -0.22575      0.77070     -0.95771      0.61990      0.11416     -0.86502      1.20276     -0.89534      0.06100      0.87156     -1.38555      1.16424     -0.28377     -0.80551      1.51031     -1.41905
-     -2.90000      0.00000      0.25000     -0.54375      0.61055     -0.30784     -0.26102      0.78573     -0.92973      0.54643      0.20411     -0.91954      1.17548     -0.77879     -0.09714      0.98497     -1.37514      1.00977     -0.04885     -0.99626      1.53627     -1.23751
-     -2.87500      0.00000      0.25000     -0.53906      0.59363     -0.27681     -0.29438      0.79766     -0.89875      0.47262      0.28923     -0.96401      1.13689     -0.65692     -0.24796      1.07761     -1.33871      0.83910      0.17848     -1.15257      1.51445     -1.02107
-     -2.85000      0.00000      0.25000     -0.53438      0.57686     -0.24652     -0.32586      0.80662     -0.86504      0.39888      0.36924     -0.99860      1.08799     -0.53148     -0.38974      1.14910     -1.27838      0.65670      0.39324     -1.27217      1.44812     -0.77875
-     -2.82500      0.00000      0.25000     -0.52969      0.56023     -0.21696     -0.35552      0.81275     -0.82889      0.32559      0.44386     -1.02356      1.02981     -0.40412     -0.52103      1.19946     -1.19651      0.46698      0.59107     -1.35389      1.34158     -0.51970
-     -2.80000      0.00000      0.25000     -0.52500      0.54375     -0.18812     -0.38339      0.81617     -0.79057      0.25309      0.51292     -1.03920      0.96340     -0.27640     -0.64060      1.22900     -1.09569      0.27417      0.76834     -1.39761      1.19998     -0.25301
-     -2.77500      0.00000      0.25000     -0.52031      0.52742     -0.16001     -0.40951      0.81702     -0.75033      0.18170      0.57625     -1.04586      0.88981     -0.14979     -0.74747      1.23831     -0.97866      0.08229      0.92208     -1.40415      1.02906      0.01265
-     -2.75000      0.00000      0.25000     -0.51562      0.51123     -0.13260     -0.43392      0.81543     -0.70840      0.11171      0.63375     -1.04394      0.81007     -0.02563     -0.84087      1.22826     -0.84824     -0.10493      1.05005     -1.37518      0.83501      0.26920
-     -2.72500      0.00000      0.25000     -0.51094      0.49519     -0.10590     -0.45667      0.81151     -0.66504      0.04340      0.68534     -1.03387      0.72521      0.09485     -0.92026      1.19994     -0.70731     -0.28410      1.15070     -1.31313      0.62421      0.50937
-     -2.70000      0.00000      0.25000     -0.50625      0.47930     -0.07989     -0.47778      0.80538     -0.62045     -0.02299      0.73099     -1.01611      0.63625      0.21050     -0.98530      1.15461     -0.55872     -0.45217      1.22315     -1.22105      0.40310      0.72680
-     -2.67500      0.00000      0.25000     -0.50156      0.46355     -0.05458     -0.49731      0.79716     -0.57486     -0.08725      0.77071     -0.99115      0.54417      0.32035     -1.03583      1.09372     -0.40528     -0.60651      1.26716     -1.10249      0.17798      0.91620
-     -2.65000      0.00000      0.25000     -0.49687      0.44795     -0.02995     -0.51529      0.78697     -0.52847     -0.14916      0.80452     -0.95947      0.44990      0.42349     -1.07189      1.01882     -0.24969     -0.74487      1.28309     -0.96141     -0.04512      1.07337
-     -2.62500      0.00000      0.25000     -0.49219      0.43250     -0.00601     -0.53175      0.77492     -0.48147     -0.20856      0.83249     -0.92162      0.35436      0.51916     -1.09368      0.93157     -0.09455     -0.86544      1.27185     -0.80205     -0.26057      1.19527
-     -2.60000      0.00000      0.25000     -0.48750      0.41719      0.01727     -0.54674      0.76111     -0.43404     -0.26528      0.85472     -0.87811      0.25842      0.60671     -1.10155      0.83371      0.05770     -0.96680      1.23481     -0.62879     -0.46327      1.27999
-     -2.57500      0.00000      0.25000     -0.48281      0.40203      0.03987     -0.56029      0.74566     -0.38637     -0.31920      0.87132     -0.82948      0.16291      0.68561     -1.09599      0.72701      0.20482     -1.04798      1.17381     -0.44610     -0.64870      1.32677
-     -2.55000      0.00000      0.25000     -0.47812      0.38701      0.06182     -0.57244      0.72866     -0.33862     -0.37018      0.88242     -0.77628      0.06858      0.75543     -1.07761      0.61325      0.34476     -1.10836      1.09101     -0.25840     -0.81302      1.33587
-     -2.52500      0.00000      0.25000     -0.47344      0.37214      0.08311     -0.58323      0.71022     -0.29094     -0.41813      0.88819     -0.71905     -0.02382      0.81586     -1.04713      0.49424      0.47567     -1.14774      0.98890     -0.06996     -0.95306      1.30855
-     -2.50000      0.00000      0.25000     -0.46875      0.35742      0.10376     -0.59269      0.69044     -0.24349     -0.46296      0.88880     -0.65832     -0.11363      0.86667     -1.00537      0.37172      0.59595     -1.16626      0.87019      0.11513     -1.06645      1.24695
-     -2.47500      0.00000      0.25000     -0.46406      0.34285      0.12377     -0.60086      0.66941     -0.19642     -0.50461      0.88445     -0.59464     -0.20024      0.90775     -0.95323      0.24741      0.70421     -1.16441      0.73776      0.29307     -1.15150      1.15399
-     -2.45000      0.00000      0.25000     -0.45937      0.32842      0.14314     -0.60778      0.64722     -0.14984     -0.54302      0.87534     -0.52851     -0.28308      0.93909     -0.89165      0.12296      0.79934     -1.14299      0.59461      0.46040     -1.20730      1.03323
-     -2.42500      0.00000      0.25000     -0.45469      0.31414      0.16188     -0.61348      0.62398     -0.10389     -0.57815      0.86170     -0.46046     -0.36164      0.96075     -0.82166     -0.00006      0.88043     -1.10304      0.44377      0.61403     -1.23362      0.88878
-     -2.40000      0.00000      0.25000     -0.45000      0.30000      0.18000     -0.61800      0.59976     -0.05869     -0.60998      0.84375     -0.39099     -0.43548      0.97286     -0.74431     -0.12017      0.94683     -1.04589      0.28828      0.75130     -1.23090      0.72511
-     -2.37500      0.00000      0.25000     -0.44531      0.28601      0.19751     -0.62137      0.57466     -0.01434     -0.63850      0.82175     -0.32059     -0.50419      0.97567     -0.66068     -0.23599      0.99812     -0.97305      0.13111      0.87002     -1.20024      0.54698
-     -2.35000      0.00000      0.25000     -0.44062      0.27217      0.21440     -0.62362      0.54875      0.02905     -0.66371      0.79592     -0.24971     -0.56744      0.96946     -0.57185     -0.34626      1.03409     -0.88621     -0.02489      0.96844     -1.14325      0.35927
-     -2.32500      0.00000      0.25000     -0.43594      0.25847      0.23070     -0.62480      0.52212      0.07138     -0.68562      0.76655     -0.17881     -0.62494      0.95458     -0.47892     -0.44985      1.05476     -0.78719     -0.17698      1.04528     -1.06208      0.16687
-     -2.30000      0.00000      0.25000     -0.43125      0.24492      0.24640     -0.62493      0.49486      0.11257     -0.70426      0.73387     -0.10833     -0.67645      0.93145     -0.38298     -0.54573      1.06035     -0.67793     -0.32264      1.09975     -0.95929     -0.02542
-     -2.27500      0.00000      0.25000     -0.42656      0.23152      0.26151     -0.62404      0.46703      0.15254     -0.71965      0.69816     -0.03867     -0.72179      0.90054     -0.28511     -0.63303      1.05126     -0.56044     -0.45955      1.13152     -0.83777     -0.21303
-     -2.25000      0.00000      0.25000     -0.42188      0.21826      0.27603     -0.62218      0.43871      0.19120     -0.73185      0.65968      0.02979     -0.76084      0.86236     -0.18633     -0.71100      1.02809     -0.43675     -0.58565      1.14067     -0.70072     -0.39165
-     -2.22500      0.00000      0.25000     -0.41719      0.20515      0.28998     -0.61937      0.40997      0.22849     -0.74090      0.61871      0.09666     -0.79350      0.81744     -0.08767     -0.77903      0.99156     -0.30891     -0.69913      1.12774     -0.55149     -0.55741
-     -2.20000      0.00000      0.25000     -0.41250      0.19219      0.30336     -0.61564      0.38090      0.26435     -0.74686      0.57550      0.16162     -0.81973      0.76637      0.00991     -0.83664      0.94256     -0.17896     -0.79846      1.09362     -0.39358     -0.70685
-     -2.17500      0.00000      0.25000     -0.40781      0.17937      0.31617     -0.61103      0.35154      0.29871     -0.74981      0.53033      0.22435     -0.83954      0.70976      0.10548     -0.88348      0.88208     -0.04886     -0.88242      1.03959     -0.23052     -0.83702
-     -2.15000      0.00000      0.25000     -0.40312      0.16670      0.32843     -0.60557      0.32197      0.33154     -0.74983      0.48346      0.28455     -0.85299      0.64823      0.19819     -0.91934      0.81124      0.07948     -0.95005      0.96719     -0.06578     -0.94552
-     -2.12500      0.00000      0.25000     -0.39844      0.15417      0.34014     -0.59929      0.29225      0.36277     -0.74698      0.43515      0.34194     -0.86015      0.58242      0.28722     -0.94414      0.73123      0.20425     -1.00073      0.87828      0.09722     -1.03053
-     -2.10000      0.00000      0.25000     -0.39375      0.14180      0.35130     -0.59222      0.26245      0.39238     -0.74137      0.38567      0.39630     -0.86116      0.51299      0.37184     -0.95790      0.64331      0.32376     -1.03409      0.77492      0.25527     -1.09080
-     -2.07500      0.00000      0.25000     -0.38906      0.12957      0.36192     -0.58439      0.23263      0.42032     -0.73309      0.33526      0.44740     -0.85616      0.44058      0.45137     -0.96077      0.54879      0.43647     -1.05008      0.65936      0.40533     -1.12566
-     -2.05000      0.00000      0.25000     -0.38437      0.11748      0.37201     -0.57583      0.20283      0.44657     -0.72224      0.28417      0.49503     -0.84536      0.36585      0.52519     -0.95302      0.44903      0.54096     -1.04890      0.53396      0.54466     -1.13503
-     -2.02500      0.00000      0.25000     -0.37969      0.10554      0.38158     -0.56657      0.17312      0.47110     -0.70892      0.23265      0.53904     -0.82898      0.28945      0.59279     -0.93500      0.34537      0.63599     -1.03101      0.40120      0.67079     -1.11937
-     -2.00000      0.00000      0.25000     -0.37500      0.09375      0.39062     -0.55664      0.14355      0.49390     -0.69324      0.18093      0.57928     -0.80727      0.21202      0.65369     -0.90716      0.23918      0.72048     -0.99713      0.26359      0.78161     -1.07964
-     -1.97500      0.00000      0.25000     -0.37031      0.08210      0.39916     -0.54607      0.11418      0.51494     -0.67531      0.12925      0.61562     -0.78050      0.13418      0.70751     -0.87004      0.13181      0.79355     -0.94816      0.12362      0.87537     -1.01730
-     -1.95000      0.00000      0.25000     -0.36562      0.07061      0.40719     -0.53489      0.08505      0.53421     -0.65525      0.07782      0.64797     -0.74896      0.05655      0.75394     -0.82426      0.02456      0.85446     -0.88524     -0.01624      0.95069     -0.93422
-     -1.92500      0.00000      0.25000     -0.36094      0.05925      0.41471     -0.52312      0.05620      0.55171     -0.63318      0.02685      0.67625     -0.71297     -0.02030      0.79274     -0.77050     -0.08127      0.90270     -0.80965     -0.15360      1.00657     -0.83264
-     -1.90000      0.00000      0.25000     -0.35625      0.04805      0.42175     -0.51080      0.02769      0.56744     -0.60922     -0.02344      0.70041     -0.67288     -0.09580      0.82375     -0.70949     -0.18450      0.93791     -0.72283     -0.28619      1.04242     -0.71511
-     -1.87500      0.00000      0.25000     -0.35156      0.03699      0.42830     -0.49795     -0.00044      0.58139     -0.58348     -0.07286      0.72042     -0.62901     -0.16941      0.84687     -0.64204     -0.28395      0.95992     -0.62635     -0.41191      1.05804     -0.58442
-     -1.85000      0.00000      0.25000     -0.34687      0.02607      0.43436     -0.48460     -0.02815      0.59358     -0.55610     -0.12123      0.73626     -0.58174     -0.24062      0.86207     -0.56895     -0.37857      0.96873     -0.52185     -0.52881      1.05358     -0.44356
-     -1.82500      0.00000      0.25000     -0.34219      0.01531      0.43995     -0.47077     -0.05540      0.60401     -0.52720     -0.16837      0.74795     -0.53143     -0.30898      0.86940     -0.49110     -0.46737      0.96453     -0.41106     -0.63515      1.02956     -0.29563
-     -1.80000      0.00000      0.25000     -0.33750      0.00469      0.44508     -0.45650     -0.08216      0.61269     -0.49691     -0.21410      0.75552     -0.47846     -0.37402      0.86897     -0.40936     -0.54946      0.94765     -0.29574     -0.72940      0.98686     -0.14376
-     -1.77500      0.00000      0.25000     -0.33281     -0.00579      0.44974     -0.44181     -0.10838      0.61964     -0.46535     -0.25828      0.75902     -0.42320     -0.43536      0.86095     -0.32463     -0.62404      0.91857     -0.17766     -0.81029      0.92664      0.00890
-     -1.75000      0.00000      0.25000     -0.32812     -0.01611      0.45395     -0.42671     -0.13403      0.62488     -0.43265     -0.30076      0.75851     -0.36604     -0.49262      0.84555     -0.23780     -0.69044      0.87792     -0.05860     -0.87678      0.85035      0.15929
-     -1.72500      0.00000      0.25000     -0.32344     -0.02629      0.45771     -0.41125     -0.15907      0.62843     -0.39894     -0.34139      0.75407     -0.30738     -0.54547      0.82306     -0.14977     -0.74806      0.82646      0.05972     -0.92810      0.75968      0.30447
-     -1.70000      0.00000      0.25000     -0.31875     -0.03633      0.46103     -0.39545     -0.18349      0.63032     -0.36434     -0.38006      0.74582     -0.24757     -0.59362      0.79380     -0.06140     -0.79645      0.76504      0.17562     -0.96371      0.65654      0.44169
-     -1.67500      0.00000      0.25000     -0.31406     -0.04622      0.46391     -0.37932     -0.20724      0.63057     -0.32897     -0.41665      0.73386     -0.18702     -0.63682      0.75817      0.02643     -0.83524      0.69465      0.28750     -0.98337      0.54298      0.56842
-     -1.65000      0.00000      0.25000     -0.30937     -0.05596      0.46636     -0.36289     -0.23031      0.62921     -0.29297     -0.45105      0.71832     -0.12608     -0.67487      0.71656      0.11289     -0.86420      0.61631      0.39386     -0.98706      0.42120      0.68238
-     -1.62500      0.00000      0.25000     -0.30469     -0.06555      0.46839     -0.34620     -0.25265      0.62628     -0.25646     -0.48317      0.69934     -0.06513     -0.70759      0.66943      0.19719     -0.88319      0.53117      0.49332     -0.97503      0.29349      0.78161
-     -1.60000      0.00000      0.25000     -0.30000     -0.07500      0.47000     -0.32925     -0.27426      0.62182     -0.21955     -0.51293      0.67708     -0.00452     -0.73485      0.61728      0.27856     -0.89218      0.44040      0.58461     -0.94775      0.16217      0.86448
-     -1.57500      0.00000      0.25000     -0.29531     -0.08430      0.47120     -0.31208     -0.29510      0.61585     -0.18236     -0.54025      0.65171      0.05539     -0.75656      0.56060      0.35630     -0.89125      0.34521      0.66661     -0.90591      0.02958      0.92969
-     -1.55000      0.00000      0.25000     -0.29062     -0.09346      0.47200     -0.29470     -0.31517      0.60843     -0.14502     -0.56506      0.62339      0.11429     -0.77266      0.49995      0.42973     -0.88060      0.24684      0.73836     -0.85042     -0.10200      0.97631
-     -1.52500      0.00000      0.25000     -0.28594     -0.10247      0.47240     -0.27715     -0.33442      0.59959     -0.10765     -0.58733      0.59232      0.17183     -0.78315      0.43588      0.49825     -0.86050      0.14654      0.79905     -0.78235     -0.23033      1.00378
-     -1.50000      0.00000      0.25000     -0.28125     -0.11133      0.47241     -0.25944     -0.35286      0.58937     -0.07034     -0.60700      0.55869      0.22773     -0.78804      0.36895      0.56130     -0.83132      0.04555      0.84804     -0.70297     -0.35329      1.01190
-     -1.47500      0.00000      0.25000     -0.27656     -0.12004      0.47204     -0.24159     -0.37046      0.57783     -0.03321     -0.62404      0.52270      0.28168     -0.78739      0.29975      0.61840     -0.79352     -0.05490      0.88486     -0.61365     -0.46888      1.00085
-     -1.45000      0.00000      0.25000     -0.27187     -0.12861      0.47129     -0.22363     -0.38720      0.56501      0.00362     -0.63843      0.48455      0.33341     -0.78131      0.22886      0.66910     -0.74763     -0.15361      0.90921     -0.51591     -0.57529      0.97113
-     -1.42500      0.00000      0.25000     -0.26719     -0.13704      0.47016     -0.20557     -0.40308      0.55096      0.04007     -0.65016      0.44446      0.38266     -0.76990      0.15686      0.71307     -0.69427     -0.24945      0.92094     -0.41135     -0.67088      0.92358
-     -1.40000      0.00000      0.25000     -0.26250     -0.14531      0.46867     -0.18744     -0.41808      0.53572      0.07601     -0.65922      0.40263      0.42921     -0.75334      0.08433      0.74998     -0.63409     -0.34132      0.92012     -0.30163     -0.75423      0.85936
-     -1.37500      0.00000      0.25000     -0.25781     -0.15344      0.46682     -0.16926     -0.43219      0.51936      0.11137     -0.66563      0.35930      0.47282     -0.73180      0.01185      0.77963     -0.56784     -0.42820      0.90692     -0.18845     -0.82414      0.77988
-     -1.35000      0.00000      0.25000     -0.25312     -0.16143      0.46462     -0.15104     -0.44540      0.50191      0.14604     -0.66939      0.31467      0.51330     -0.70551     -0.06002      0.80185     -0.49628     -0.50915      0.88171     -0.07356     -0.87966      0.68683
-     -1.32500      0.00000      0.25000     -0.24844     -0.16926      0.46208     -0.13281     -0.45770      0.48345      0.17993     -0.67053      0.26898      0.55047     -0.67470     -0.13073      0.81654     -0.42021     -0.58331      0.84499      0.04135     -0.92009      0.58208
-     -1.30000      0.00000      0.25000     -0.24375     -0.17695      0.45919     -0.11459     -0.46909      0.46401      0.21296     -0.66909      0.22245      0.58417     -0.63964     -0.19976      0.82369     -0.34048     -0.64991      0.79741      0.15458     -0.94497      0.46768
-     -1.27500      0.00000      0.25000     -0.23906     -0.18450      0.45597     -0.09639     -0.47957      0.44366      0.24504     -0.66510      0.17529      0.61427     -0.60062     -0.26661      0.82332     -0.25796     -0.70828      0.73972      0.26450     -0.95412      0.34583
-     -1.25000      0.00000      0.25000     -0.23438     -0.19189      0.45242     -0.07824     -0.48912      0.42245      0.27610     -0.65861      0.12772      0.64065     -0.55794     -0.33079      0.81556     -0.17351     -0.75787      0.67282      0.36957     -0.94760      0.21881
-     -1.22500      0.00000      0.25000     -0.22969     -0.19915      0.44856     -0.06015     -0.49774      0.40045      0.30605     -0.64968      0.07998      0.66321     -0.51193     -0.39186      0.80055     -0.08800     -0.79822      0.59769      0.46832     -0.92571      0.08895
-     -1.20000      0.00000      0.25000     -0.22500     -0.20625      0.44437     -0.04214     -0.50544      0.37770      0.33484     -0.63837      0.03226      0.68188     -0.46292     -0.44938      0.77853     -0.00232     -0.82899      0.51540      0.55942     -0.88901     -0.04142
-     -1.17500      0.00000      0.25000     -0.22031     -0.21321      0.43989     -0.02423     -0.51221      0.35426      0.36238     -0.62475     -0.01521      0.69661     -0.41127     -0.50298      0.74977      0.08269     -0.84995      0.42710      0.64165     -0.83826     -0.16998
-     -1.15000      0.00000      0.25000     -0.21562     -0.22002      0.43510     -0.00643     -0.51805      0.33020      0.38863     -0.60890     -0.06224      0.70737     -0.35733     -0.55229      0.71460      0.16617     -0.86097      0.33397      0.71394     -0.77444     -0.29449
-     -1.12500      0.00000      0.25000     -0.21094     -0.22668      0.43001      0.01124     -0.52297      0.30557      0.41352     -0.59091     -0.10861      0.71415     -0.30148     -0.59701      0.67341      0.24733     -0.86206      0.23727      0.77538     -0.69872     -0.41282
-     -1.10000      0.00000      0.25000     -0.20625     -0.23320      0.42464      0.02876     -0.52697      0.28043      0.43699     -0.57085     -0.15413      0.71695     -0.24410     -0.63685      0.62661      0.32539     -0.85332      0.13826      0.82523     -0.61243     -0.52296
-     -1.07500      0.00000      0.25000     -0.20156     -0.23958      0.41898      0.04611     -0.53005      0.25484      0.45901     -0.54883     -0.19862      0.71581     -0.18556     -0.67157      0.57468      0.39961     -0.83495      0.03822      0.86291     -0.51704     -0.62311
-     -1.05000      0.00000      0.25000     -0.19687     -0.24580      0.41305      0.06329     -0.53221      0.22886      0.47951     -0.52494     -0.24189      0.71078     -0.12624     -0.70097      0.51812      0.46931     -0.80726     -0.06159      0.88803     -0.41416     -0.71162
-     -1.02500      0.00000      0.25000     -0.19219     -0.25188      0.40685      0.08027     -0.53348      0.20254      0.49847     -0.49929     -0.28376      0.70192     -0.06653     -0.72489      0.45744      0.53386     -0.77066     -0.15992      0.90036     -0.30545     -0.78709
-     -1.00000      0.00000      0.25000     -0.18750     -0.25781      0.40039      0.09705     -0.53384      0.17595      0.51585     -0.47198     -0.32406      0.68932     -0.00680     -0.74322      0.39322      0.59267     -0.72565     -0.25555      0.89987     -0.19269     -0.84835
-     -0.97500      0.00000      0.25000     -0.18281     -0.26360      0.39367      0.11359     -0.53332      0.14913      0.53161     -0.44313     -0.36265      0.67308      0.05258     -0.75587      0.32604      0.64524     -0.67281     -0.34732      0.88669     -0.07765     -0.89451
-     -0.95000      0.00000      0.25000     -0.17813     -0.26924      0.38670      0.12990     -0.53192      0.12216      0.54573     -0.41286     -0.39937      0.65333      0.11124     -0.76281      0.25648      0.69112     -0.61280     -0.43414      0.86113      0.03786     -0.92491
-     -0.92500      0.00000      0.25000     -0.17344     -0.27473      0.37949      0.14596     -0.52965      0.09509      0.55819     -0.38127     -0.43408      0.63020      0.16882     -0.76405      0.18515      0.72993     -0.54634     -0.51497      0.82366      0.15206     -0.93919
-     -0.90000      0.00000      0.25000     -0.16875     -0.28008      0.37204      0.16175     -0.52652      0.06797      0.56896     -0.34850     -0.46665      0.60384      0.22499     -0.75962      0.11268      0.76136     -0.47423     -0.58888      0.77491      0.26320     -0.93725
-     -0.87500      0.00000      0.25000     -0.16406     -0.28528      0.36436      0.17726     -0.52254      0.04085      0.57804     -0.31466     -0.49695      0.57441      0.27940     -0.74961      0.03967      0.78518     -0.39729     -0.65501      0.71565      0.36960     -0.91927
-     -0.85000      0.00000      0.25000     -0.15937     -0.29033      0.35646      0.19248     -0.51773      0.01381      0.58541     -0.27988     -0.52490      0.54211      0.33175     -0.73415     -0.03325      0.80122     -0.31640     -0.71263      0.64679      0.46970     -0.88570
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-     -0.80000      0.00000      0.25000     -0.15000     -0.30000      0.34000      0.22200     -0.50568     -0.03987      0.59501     -0.20802     -0.57329      0.46961      0.42902     -0.68750     -0.17645      0.80971     -0.14647     -0.79990      0.48445      0.64517     -0.77481
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-     -0.65000      0.00000      0.25000     -0.12187     -0.32549      0.28591      0.30232     -0.45118     -0.19386      0.58314      0.01673     -0.65367      0.20466      0.64355     -0.43959     -0.54469      0.65434      0.36126     -0.81631     -0.10941      0.89821     -0.18444
-     -0.62500      0.00000      0.25000     -0.11719     -0.32922      0.27628      0.31440     -0.43961     -0.21797      0.57539      0.05417     -0.65720      0.15605      0.66596     -0.38584     -0.59197      0.60500      0.43607     -0.78334     -0.20973      0.89422     -0.06603
-     -0.60000      0.00000      0.25000     -0.11250     -0.33281      0.26648      0.32608     -0.42739     -0.24152      0.56607      0.09128     -0.65788      0.10683      0.68418     -0.32953     -0.63414      0.55011      0.50589     -0.74100     -0.30681      0.87677      0.05300
-     -0.57500      0.00000      0.25000     -0.10781     -0.33625      0.25654      0.33735     -0.41453     -0.26446      0.55521      0.12792     -0.65572      0.05723      0.69813     -0.27108     -0.67090      0.49021      0.56999     -0.68984     -0.39936      0.84617      0.17070
-     -0.55000      0.00000      0.25000     -0.10312     -0.33955      0.24644      0.34820     -0.40106     -0.28675      0.54284      0.16398     -0.65075      0.00753      0.70775     -0.21089     -0.70196      0.42589      0.62774     -0.63053     -0.48617      0.80297      0.28513
-     -0.52500      0.00000      0.25000     -0.09844     -0.34270      0.23620      0.35862     -0.38699     -0.30834      0.52900      0.19934     -0.64301     -0.04205      0.71301     -0.14941     -0.72712      0.35777      0.67855     -0.56382     -0.56611      0.74788      0.39442
-     -0.50000      0.00000      0.25000     -0.09375     -0.34570      0.22583      0.36861     -0.37236     -0.32920      0.51374      0.23389     -0.63254     -0.09124      0.71389     -0.08707     -0.74620      0.28650      0.72193     -0.49053     -0.63816      0.68176      0.49682
-     -0.47500      0.00000      0.25000     -0.08906     -0.34856      0.21533      0.37817     -0.35719     -0.34929      0.49710      0.26751     -0.61940     -0.13980      0.71042     -0.02430     -0.75907      0.21276      0.75746     -0.41158     -0.70140      0.60565      0.59068
-     -0.45000      0.00000      0.25000     -0.08438     -0.35127      0.20471      0.38727     -0.34150     -0.36857      0.47914      0.30010     -0.60365     -0.18750      0.70263      0.03845     -0.76566      0.13723      0.78480     -0.32791     -0.75502      0.52072      0.67451
-     -0.42500      0.00000      0.25000     -0.07969     -0.35383      0.19397      0.39592     -0.32531     -0.38702      0.45990      0.33156     -0.58537     -0.23410      0.69059      0.10075     -0.76595      0.06064      0.80370     -0.24055     -0.79835      0.42827      0.74697
-     -0.40000      0.00000      0.25000     -0.07500     -0.35625      0.18312      0.40411     -0.30865     -0.40459      0.43944      0.36178     -0.56465     -0.27938      0.67439      0.16216     -0.75995     -0.01633      0.81399     -0.15054     -0.83088      0.32969      0.80693
-     -0.37500      0.00000      0.25000     -0.07031     -0.35852      0.17218      0.41183     -0.29155     -0.42125      0.41783      0.39067     -0.54157     -0.32311      0.65414      0.22227     -0.74774     -0.09294      0.81560     -0.05895     -0.85220      0.22645      0.85347
-     -0.35000      0.00000      0.25000     -0.06562     -0.36064      0.16113      0.41908     -0.27403     -0.43698      0.39511      0.41813     -0.51625     -0.36509      0.62998      0.28067     -0.72944     -0.16851      0.80855      0.03312     -0.86207      0.12009      0.88588
-     -0.32500      0.00000      0.25000     -0.06094     -0.36262      0.15000      0.42586     -0.25612     -0.45174      0.37136      0.44410     -0.48880     -0.40510      0.60205      0.33695     -0.70523     -0.24233      0.79293      0.12460     -0.86042      0.01218      0.90367
-     -0.30000      0.00000      0.25000     -0.05625     -0.36445      0.13878      0.43215     -0.23784     -0.46552      0.34663      0.46847     -0.45932     -0.44297      0.57054      0.39074     -0.67530     -0.31374      0.76895      0.21440     -0.84728     -0.09569      0.90661
-     -0.27500      0.00000      0.25000     -0.05156     -0.36614      0.12748      0.43795     -0.21922     -0.47829      0.32100      0.49118     -0.42796     -0.47851      0.53565      0.44167     -0.63992     -0.38208      0.73687      0.30148     -0.82288     -0.20194      0.89469
-     -0.25000      0.00000      0.25000     -0.04688     -0.36768      0.11612      0.44327     -0.20029     -0.49002      0.29453      0.51215     -0.39484     -0.51155      0.49758      0.48939     -0.59938     -0.44675      0.69704      0.38481     -0.78756     -0.30501      0.86814
-     -0.22500      0.00000      0.25000     -0.04219     -0.36907      0.10469      0.44808     -0.18108     -0.50070      0.26730      0.53133     -0.36009     -0.54193      0.45657      0.53359     -0.55403     -0.50715      0.64992      0.46344     -0.74182     -0.40342      0.82744
-     -0.20000      0.00000      0.25000     -0.03750     -0.37031      0.09320      0.45241     -0.16161     -0.51030      0.23937      0.54865     -0.32388     -0.56951      0.41286      0.57396     -0.50423     -0.56274      0.59599      0.53645     -0.68627     -0.49572      0.77327
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-     -0.10000      0.00000      0.25000     -0.01875     -0.37383      0.04681      0.46465     -0.08172     -0.53767      0.12220      0.59838     -0.16736     -0.64944      0.21652      0.69228     -0.26913     -0.72779      0.32467      0.75654     -0.38271     -0.77890      0.44282
-     -0.07500      0.00000      0.25000     -0.01406     -0.37434      0.03513      0.46644     -0.06139     -0.54169      0.09193      0.60574     -0.12612     -0.66135      0.16351      0.71007     -0.20374     -0.75288      0.24650      0.79040     -0.29151     -0.82308      0.33853
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-     -0.02500      0.00000      0.25000     -0.00469     -0.37493      0.01172      0.46849     -0.02050     -0.54630      0.03075      0.61418     -0.04227     -0.67504      0.05493      0.73058     -0.06864     -0.78187      0.08332      0.82967     -0.09889     -0.87449      0.11532
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-      0.77500      0.00000      0.25000      0.14531     -0.30461     -0.33146      0.23627      0.49846     -0.06640     -0.59724     -0.17120      0.59358      0.42983     -0.47341     -0.65674      0.24555      0.80220      0.05929     -0.82864     -0.39332      0.71803      0.69958
-      0.80000      0.00000      0.25000      0.15000     -0.30000     -0.34000      0.22200      0.50568     -0.03987     -0.59501     -0.20802      0.57329      0.46961     -0.42902     -0.68750      0.17645      0.80971      0.14647     -0.79990     -0.48445      0.64517      0.77481
-      0.82500      0.00000      0.25000      0.15469     -0.29524     -0.34833      0.20740      0.51211     -0.01312     -0.59106     -0.24429      0.55037      0.50710     -0.38171     -0.71338      0.10549      0.80940      0.23248     -0.76109     -0.56935      0.56200      0.83724
-      0.85000      0.00000      0.25000      0.15938     -0.29033     -0.35646      0.19248      0.51773      0.01381     -0.58541     -0.27988      0.52490      0.54211     -0.33175     -0.73415      0.03325      0.80122      0.31640     -0.71263     -0.64679      0.46970      0.88570
-      0.87500      0.00000      0.25000      0.16406     -0.28528     -0.36436      0.17726      0.52254      0.04085     -0.57804     -0.31466      0.49695      0.57441     -0.27940     -0.74961     -0.03967      0.78518      0.39729     -0.65501     -0.71565      0.36960      0.91927
-      0.90000      0.00000      0.25000      0.16875     -0.28008     -0.37204      0.16175      0.52652      0.06797     -0.56896     -0.34850      0.46665      0.60384     -0.22499     -0.75962     -0.11268      0.76136      0.47423     -0.58888     -0.77491      0.26320      0.93725
-      0.92500      0.00000      0.25000      0.17344     -0.27473     -0.37949      0.14596      0.52965      0.09509     -0.55819     -0.38127      0.43408      0.63020     -0.16882     -0.76405     -0.18515      0.72993      0.54634     -0.51497     -0.82366      0.15206      0.93919
-      0.95000      0.00000      0.25000      0.17813     -0.26924     -0.38670      0.12990      0.53192      0.12216     -0.54573     -0.41286      0.39937      0.65333     -0.11124     -0.76281     -0.25648      0.69112      0.61280     -0.43414     -0.86113      0.03786      0.92491
-      0.97500      0.00000      0.25000      0.18281     -0.26360     -0.39367      0.11359      0.53332      0.14913     -0.53161     -0.44313      0.36265      0.67308     -0.05258     -0.75587     -0.32604      0.64524      0.67281     -0.34732     -0.88669     -0.07765      0.89451
-      1.00000      0.00000      0.25000      0.18750     -0.25781     -0.40039      0.09705      0.53384      0.17595     -0.51585     -0.47198      0.32406      0.68932      0.00680     -0.74322     -0.39322      0.59267      0.72565     -0.25555     -0.89987     -0.19269      0.84835
-      1.02500      0.00000      0.25000      0.19219     -0.25188     -0.40685      0.08027      0.53348      0.20254     -0.49847     -0.49929      0.28376      0.70192      0.06653     -0.72489     -0.45744      0.53386      0.77066     -0.15992     -0.90036     -0.30545      0.78709
-      1.05000      0.00000      0.25000      0.19688     -0.24580     -0.41305      0.06329      0.53221      0.22886     -0.47951     -0.52494      0.24189      0.71078      0.12624     -0.70097     -0.51812      0.46931      0.80726     -0.06159     -0.88803     -0.41416      0.71162
-      1.07500      0.00000      0.25000      0.20156     -0.23958     -0.41898      0.04611      0.53005      0.25484     -0.45901     -0.54883      0.19862      0.71581      0.18556     -0.67157     -0.57468      0.39961      0.83495      0.03822     -0.86291     -0.51704      0.62311
-      1.10000      0.00000      0.25000      0.20625     -0.23320     -0.42464      0.02876      0.52697      0.28043     -0.43699     -0.57085      0.15413      0.71695      0.24410     -0.63685     -0.62661      0.32539      0.85332      0.13826     -0.82523     -0.61243      0.52296
-      1.12500      0.00000      0.25000      0.21094     -0.22668     -0.43001      0.01124      0.52297      0.30557     -0.41352     -0.59091      0.10861      0.71415      0.30148     -0.59701     -0.67341      0.24733      0.86206      0.23727     -0.77538     -0.69872      0.41282
-      1.15000      0.00000      0.25000      0.21563     -0.22002     -0.43510     -0.00643      0.51805      0.33020     -0.38863     -0.60890      0.06224      0.70737      0.35733     -0.55229     -0.71460      0.16617      0.86097      0.33397     -0.71394     -0.77444      0.29449
-      1.17500      0.00000      0.25000      0.22031     -0.21321     -0.43989     -0.02423      0.51221      0.35426     -0.36238     -0.62475      0.01521      0.69661      0.41127     -0.50298     -0.74977      0.08269      0.84995      0.42710     -0.64165     -0.83826      0.16998
-      1.20000      0.00000      0.25000      0.22500     -0.20625     -0.44438     -0.04214      0.50544      0.37770     -0.33484     -0.63837     -0.03226      0.68188      0.46292     -0.44938     -0.77853     -0.00232      0.82899      0.51540     -0.55942     -0.88901      0.04142
-      1.22500      0.00000      0.25000      0.22969     -0.19915     -0.44856     -0.06015      0.49774      0.40045     -0.30605     -0.64968     -0.07998      0.66321      0.51193     -0.39186     -0.80055     -0.08800      0.79822      0.59769     -0.46832     -0.92571     -0.08895
-      1.25000      0.00000      0.25000      0.23438     -0.19189     -0.45242     -0.07824      0.48912      0.42245     -0.27610     -0.65861     -0.12772      0.64065      0.55794     -0.33079     -0.81556     -0.17351      0.75787      0.67282     -0.36957     -0.94760     -0.21881
-      1.27500      0.00000      0.25000      0.23906     -0.18450     -0.45597     -0.09639      0.47957      0.44366     -0.24504     -0.66510     -0.17529      0.61427      0.60062     -0.26661     -0.82332     -0.25796      0.70828      0.73972     -0.26450     -0.95412     -0.34583
-      1.30000      0.00000      0.25000      0.24375     -0.17695     -0.45919     -0.11459      0.46909      0.46401     -0.21296     -0.66909     -0.22245      0.58417      0.63964     -0.19976     -0.82369     -0.34048      0.64991      0.79741     -0.15458     -0.94497     -0.46768
-      1.32500      0.00000      0.25000      0.24844     -0.16926     -0.46208     -0.13281      0.45770      0.48345     -0.17993     -0.67053     -0.26898      0.55047      0.67470     -0.13073     -0.81654     -0.42021      0.58331      0.84499     -0.04135     -0.92009     -0.58208
-      1.35000      0.00000      0.25000      0.25313     -0.16143     -0.46462     -0.15104      0.44540      0.50191     -0.14604     -0.66939     -0.31467      0.51330      0.70551     -0.06002     -0.80185     -0.49628      0.50915      0.88171      0.07356     -0.87966     -0.68683
-      1.37500      0.00000      0.25000      0.25781     -0.15344     -0.46682     -0.16926      0.43219      0.51936     -0.11137     -0.66563     -0.35930      0.47282      0.73180      0.01185     -0.77963     -0.56784      0.42820      0.90692      0.18845     -0.82414     -0.77988
-      1.40000      0.00000      0.25000      0.26250     -0.14531     -0.46867     -0.18744      0.41808      0.53572     -0.07601     -0.65922     -0.40263      0.42921      0.75334      0.08433     -0.74998     -0.63409      0.34132      0.92012      0.30163     -0.75423     -0.85936
-      1.42500      0.00000      0.25000      0.26719     -0.13704     -0.47016     -0.20557      0.40308      0.55096     -0.04007     -0.65016     -0.44446      0.38266      0.76990      0.15686     -0.71307     -0.69427      0.24945      0.92094      0.41135     -0.67088     -0.92358
-      1.45000      0.00000      0.25000      0.27188     -0.12861     -0.47129     -0.22363      0.38720      0.56501     -0.00362     -0.63843     -0.48455      0.33341      0.78131      0.22886     -0.66910     -0.74763      0.15361      0.90921      0.51591     -0.57529     -0.97113
-      1.47500      0.00000      0.25000      0.27656     -0.12004     -0.47204     -0.24159      0.37046      0.57783      0.03321     -0.62404     -0.52270      0.28168      0.78739      0.29975     -0.61840     -0.79352      0.05490      0.88486      0.61365     -0.46888     -1.00085
-      1.50000      0.00000      0.25000      0.28125     -0.11133     -0.47241     -0.25944      0.35286      0.58937      0.07034     -0.60700     -0.55869      0.22773      0.78804      0.36895     -0.56130     -0.83132     -0.04555      0.84804      0.70297     -0.35329     -1.01190
-      1.52500      0.00000      0.25000      0.28594     -0.10247     -0.47240     -0.27715      0.33442      0.59959      0.10765     -0.58733     -0.59232      0.17183      0.78315      0.43588     -0.49825     -0.86050     -0.14654      0.79905      0.78235     -0.23033     -1.00378
-      1.55000      0.00000      0.25000      0.29063     -0.09346     -0.47200     -0.29470      0.31517      0.60843      0.14502     -0.56506     -0.62339      0.11429      0.77266      0.49995     -0.42973     -0.88060     -0.24684      0.73836      0.85042     -0.10200     -0.97631
-      1.57500      0.00000      0.25000      0.29531     -0.08430     -0.47120     -0.31208      0.29510      0.61585      0.18236     -0.54025     -0.65171      0.05539      0.75656      0.56060     -0.35630     -0.89125     -0.34521      0.66661      0.90591      0.02958     -0.92969
-      1.60000      0.00000      0.25000      0.30000     -0.07500     -0.47000     -0.32925      0.27426      0.62182      0.21955     -0.51293     -0.67708     -0.00452      0.73485      0.61728     -0.27856     -0.89218     -0.44040      0.58461      0.94775      0.16217     -0.86448
-      1.62500      0.00000      0.25000      0.30469     -0.06555     -0.46839     -0.34620      0.25265      0.62628      0.25646     -0.48317     -0.69934     -0.06513      0.70759      0.66943     -0.19719     -0.88319     -0.53117      0.49332      0.97503      0.29349     -0.78161
-      1.65000      0.00000      0.25000      0.30938     -0.05596     -0.46636     -0.36289      0.23031      0.62921      0.29297     -0.45105     -0.71832     -0.12608      0.67487      0.71656     -0.11289     -0.86420     -0.61631      0.39386      0.98706      0.42120     -0.68238
-      1.67500      0.00000      0.25000      0.31406     -0.04622     -0.46391     -0.37932      0.20724      0.63057      0.32897     -0.41665     -0.73386     -0.18702      0.63682      0.75817     -0.02643     -0.83524     -0.69465      0.28750      0.98337      0.54298     -0.56842
-      1.70000      0.00000      0.25000      0.31875     -0.03633     -0.46103     -0.39545      0.18349      0.63032      0.36434     -0.38006     -0.74582     -0.24757      0.59362      0.79380      0.06140     -0.79645     -0.76504      0.17562      0.96371      0.65654     -0.44169
-      1.72500      0.00000      0.25000      0.32344     -0.02629     -0.45771     -0.41125      0.15907      0.62843      0.39894     -0.34139     -0.75407     -0.30738      0.54547      0.82306      0.14977     -0.74806     -0.82646      0.05972      0.92810      0.75968     -0.30447
-      1.75000      0.00000      0.25000      0.32812     -0.01611     -0.45395     -0.42671      0.13403      0.62488      0.43265     -0.30076     -0.75851     -0.36604      0.49262      0.84555      0.23780     -0.69044     -0.87792     -0.05860      0.87678      0.85035     -0.15929
-      1.77500      0.00000      0.25000      0.33281     -0.00579     -0.44974     -0.44181      0.10838      0.61964      0.46535     -0.25828     -0.75902     -0.42320      0.43536      0.86095      0.32463     -0.62404     -0.91857     -0.17766      0.81029      0.92664     -0.00890
-      1.80000      0.00000      0.25000      0.33750      0.00469     -0.44508     -0.45650      0.08216      0.61269      0.49691     -0.21410     -0.75552     -0.47846      0.37402      0.86897      0.40936     -0.54946     -0.94765     -0.29574      0.72940      0.98686      0.14376
-      1.82500      0.00000      0.25000      0.34219      0.01531     -0.43995     -0.47077      0.05540      0.60401      0.52720     -0.16837     -0.74795     -0.53143      0.30898      0.86940      0.49110     -0.46737     -0.96453     -0.41106      0.63515      1.02956      0.29563
-      1.85000      0.00000      0.25000      0.34688      0.02607     -0.43436     -0.48460      0.02815      0.59358      0.55610     -0.12123     -0.73626     -0.58174      0.24062      0.86207      0.56895     -0.37857     -0.96873     -0.52185      0.52881      1.05358      0.44356
-      1.87500      0.00000      0.25000      0.35156      0.03699     -0.42830     -0.49795      0.00044      0.58139      0.58348     -0.07286     -0.72042     -0.62901      0.16941      0.84687      0.64204     -0.28395     -0.95992     -0.62635      0.41191      1.05804      0.58442
-      1.90000      0.00000      0.25000      0.35625      0.04805     -0.42175     -0.51080     -0.02769      0.56744      0.60922     -0.02344     -0.70041     -0.67288      0.09580      0.82375      0.70949     -0.18450     -0.93791     -0.72283      0.28619      1.04242      0.71511
-      1.92500      0.00000      0.25000      0.36094      0.05925     -0.41471     -0.52312     -0.05620      0.55171      0.63318      0.02685     -0.67625     -0.71297      0.02030      0.79274      0.77050     -0.08127     -0.90270     -0.80965      0.15360      1.00657      0.83264
-      1.95000      0.00000      0.25000      0.36563      0.07061     -0.40719     -0.53489     -0.08505      0.53421      0.65525      0.07782     -0.64797     -0.74896     -0.05655      0.75394      0.82426      0.02456     -0.85446     -0.88524      0.01624      0.95069      0.93422
-      1.97500      0.00000      0.25000      0.37031      0.08210     -0.39916     -0.54607     -0.11418      0.51494      0.67531      0.12925     -0.61562     -0.78050     -0.13418      0.70751      0.87004      0.13181     -0.79355     -0.94816     -0.12362      0.87537      1.01730
-      2.00000      0.00000      0.25000      0.37500      0.09375     -0.39062     -0.55664     -0.14355      0.49390      0.69324      0.18093     -0.57928     -0.80727     -0.21202      0.65369      0.90716      0.23918     -0.72048     -0.99713     -0.26359      0.78161      1.07964
-      2.02500      0.00000      0.25000      0.37969      0.10554     -0.38158     -0.56657     -0.17312      0.47110      0.70892      0.23265     -0.53904     -0.82898     -0.28945      0.59279      0.93500      0.34537     -0.63599     -1.03101     -0.40120      0.67079      1.11937
-      2.05000      0.00000      0.25000      0.38438      0.11748     -0.37201     -0.57583     -0.20283      0.44657      0.72224      0.28417     -0.49503     -0.84536     -0.36585      0.52519      0.95302      0.44903     -0.54096     -1.04890     -0.53396      0.54466      1.13503
-      2.07500      0.00000      0.25000      0.38906      0.12957     -0.36192     -0.58439     -0.23263      0.42032      0.73309      0.33526     -0.44740     -0.85616     -0.44058      0.45137      0.96077      0.54879     -0.43647     -1.05008     -0.65936      0.40533      1.12566
-      2.10000      0.00000      0.25000      0.39375      0.14180     -0.35130     -0.59222     -0.26245      0.39238      0.74137      0.38567     -0.39630     -0.86116     -0.51299      0.37184      0.95790      0.64331     -0.32376     -1.03409     -0.77492      0.25527      1.09080
-      2.12500      0.00000      0.25000      0.39844      0.15417     -0.34014     -0.59929     -0.29225      0.36277      0.74698      0.43515     -0.34194     -0.86015     -0.58242      0.28722      0.94414      0.73123     -0.20425     -1.00073     -0.87828      0.09722      1.03053
-      2.15000      0.00000      0.25000      0.40313      0.16670     -0.32843     -0.60557     -0.32197      0.33154      0.74983      0.48346     -0.28455     -0.85299     -0.64823      0.19819      0.91934      0.81124     -0.07948     -0.95005     -0.96719     -0.06578      0.94552
-      2.17500      0.00000      0.25000      0.40781      0.17937     -0.31617     -0.61103     -0.35154      0.29871      0.74981      0.53033     -0.22435     -0.83954     -0.70976      0.10548      0.88348      0.88208      0.04886     -0.88242     -1.03959     -0.23052      0.83702
-      2.20000      0.00000      0.25000      0.41250      0.19219     -0.30336     -0.61564     -0.38090      0.26435      0.74686      0.57550     -0.16162     -0.81973     -0.76637      0.00991      0.83664      0.94256      0.17896     -0.79846     -1.09362     -0.39358      0.70685
-      2.22500      0.00000      0.25000      0.41719      0.20515     -0.28998     -0.61937     -0.40997      0.22849      0.74090      0.61871     -0.09666     -0.79350     -0.81744     -0.08767      0.77903      0.99156      0.30891     -0.69913     -1.12774     -0.55149      0.55741
-      2.25000      0.00000      0.25000      0.42188      0.21826     -0.27603     -0.62218     -0.43871      0.19120      0.73185      0.65968     -0.02979     -0.76084     -0.86236     -0.18633      0.71100      1.02809      0.43675     -0.58565     -1.14067     -0.70072      0.39165
-      2.27500      0.00000      0.25000      0.42656      0.23152     -0.26151     -0.62404     -0.46703      0.15254      0.71965      0.69816      0.03867     -0.72179     -0.90054     -0.28511      0.63303      1.05126      0.56044     -0.45955     -1.13152     -0.83777      0.21303
-      2.30000      0.00000      0.25000      0.43125      0.24492     -0.24640     -0.62493     -0.49486      0.11257      0.70426      0.73387      0.10833     -0.67645     -0.93145     -0.38298      0.54573      1.06035      0.67793     -0.32264     -1.09975     -0.95929      0.02542
-      2.32500      0.00000      0.25000      0.43594      0.25847     -0.23070     -0.62480     -0.52212      0.07138      0.68562      0.76655      0.17881     -0.62494     -0.95458     -0.47892      0.44985      1.05476      0.78719     -0.17698     -1.04528     -1.06208     -0.16687
-      2.35000      0.00000      0.25000      0.44063      0.27217     -0.21440     -0.62362     -0.54875      0.02905      0.66371      0.79592      0.24971     -0.56744     -0.96946     -0.57185      0.34626      1.03409      0.88621     -0.02489     -0.96844     -1.14325     -0.35927
-      2.37500      0.00000      0.25000      0.44531      0.28601     -0.19751     -0.62137     -0.57466     -0.01434      0.63850      0.82175      0.32059     -0.50419     -0.97567     -0.66068      0.23599      0.99812      0.97305      0.13111     -0.87002     -1.20024     -0.54698
-      2.40000      0.00000      0.25000      0.45000      0.30000     -0.18000     -0.61800     -0.59976     -0.05869      0.60998      0.84375      0.39099     -0.43548     -0.97286     -0.74431      0.12017      0.94683      1.04589      0.28828     -0.75130     -1.23090     -0.72511
-      2.42500      0.00000      0.25000      0.45469      0.31414     -0.16188     -0.61348     -0.62398     -0.10389      0.57815      0.86170      0.46046     -0.36164     -0.96075     -0.82166      0.00006      0.88043      1.10304      0.44377     -0.61403     -1.23362     -0.88878
-      2.45000      0.00000      0.25000      0.45938      0.32842     -0.14314     -0.60778     -0.64722     -0.14984      0.54302      0.87534      0.52851     -0.28308     -0.93909     -0.89165     -0.12296      0.79934      1.14299      0.59461     -0.46040     -1.20730     -1.03323
-      2.47500      0.00000      0.25000      0.46406      0.34285     -0.12377     -0.60086     -0.66941     -0.19642      0.50461      0.88445      0.59464     -0.20024     -0.90775     -0.95323     -0.24741      0.70421      1.16441      0.73776     -0.29307     -1.15150     -1.15399
-      2.50000      0.00000      0.25000      0.46875      0.35742     -0.10376     -0.59269     -0.69044     -0.24349      0.46296      0.88880      0.65832     -0.11363     -0.86667     -1.00537     -0.37172      0.59595      1.16626      0.87019     -0.11513     -1.06645     -1.24695
-      2.52500      0.00000      0.25000      0.47344      0.37214     -0.08311     -0.58323     -0.71022     -0.29094      0.41813      0.88819      0.71905     -0.02382     -0.81586     -1.04713     -0.49424      0.47567      1.14774      0.98890      0.06996     -0.95306     -1.30855
-      2.55000      0.00000      0.25000      0.47813      0.38701     -0.06182     -0.57244     -0.72866     -0.33862      0.37018      0.88242      0.77628      0.06858     -0.75543     -1.07761     -0.61325      0.34476      1.10836      1.09101      0.25840     -0.81302     -1.33587
-      2.57500      0.00000      0.25000      0.48281      0.40203     -0.03987     -0.56029     -0.74566     -0.38637      0.31920      0.87132      0.82948      0.16291     -0.68561     -1.09599     -0.72701      0.20482      1.04798      1.17381      0.44610     -0.64870     -1.32677
-      2.60000      0.00000      0.25000      0.48750      0.41719     -0.01727     -0.54674     -0.76111     -0.43404      0.26528      0.85472      0.87811      0.25842     -0.60671     -1.10155     -0.83371      0.05770      0.96680      1.23481      0.62879     -0.46327     -1.27999
-      2.62500      0.00000      0.25000      0.49219      0.43250      0.00601     -0.53175     -0.77492     -0.48147      0.20856      0.83249      0.92162      0.35436     -0.51916     -1.09368     -0.93157     -0.09455      0.86544      1.27185      0.80205     -0.26057     -1.19527
-      2.65000      0.00000      0.25000      0.49688      0.44795      0.02995     -0.51529     -0.78697     -0.52847      0.14916      0.80452      0.95947      0.44990     -0.42349     -1.07189     -1.01882     -0.24969      0.74487      1.28309      0.96141     -0.04512     -1.07337
-      2.67500      0.00000      0.25000      0.50156      0.46355      0.05458     -0.49731     -0.79716     -0.57486      0.08725      0.77071      0.99115      0.54417     -0.32035     -1.03583     -1.09372     -0.40528      0.60651      1.26716      1.10249      0.17798     -0.91620
-      2.70000      0.00000      0.25000      0.50625      0.47930      0.07989     -0.47778     -0.80538     -0.62045      0.02299      0.73099      1.01611      0.63625     -0.21050     -0.98530     -1.15461     -0.55872      0.45217      1.22315      1.22105      0.40310     -0.72680
-      2.72500      0.00000      0.25000      0.51094      0.49519      0.10590     -0.45667     -0.81151     -0.66504     -0.04340      0.68534      1.03387      0.72521     -0.09485     -0.92026     -1.19994     -0.70731      0.28410      1.15070      1.31313      0.62421     -0.50937
-      2.75000      0.00000      0.25000      0.51562      0.51123      0.13260     -0.43392     -0.81543     -0.70840     -0.11171      0.63375      1.04394      0.81007      0.02563     -0.84087     -1.22826     -0.84824      0.10493      1.05005      1.37518      0.83501     -0.26920
-      2.77500      0.00000      0.25000      0.52031      0.52742      0.16001     -0.40951     -0.81702     -0.75033     -0.18170      0.57625      1.04586      0.88981      0.14979     -0.74747     -1.23831     -0.97866     -0.08229      0.92208      1.40415      1.02906     -0.01265
-      2.80000      0.00000      0.25000      0.52500      0.54375      0.18813     -0.38339     -0.81617     -0.79057     -0.25309      0.51292      1.03920      0.96340      0.27640     -0.64060     -1.22900     -1.09569     -0.27417      0.76834      1.39761      1.19998      0.25301
-      2.82500      0.00000      0.25000      0.52969      0.56023      0.21696     -0.35552     -0.81275     -0.82889     -0.32559      0.44386      1.02356      1.02981      0.40412     -0.52103     -1.19946     -1.19651     -0.46698      0.59107      1.35389      1.34158      0.51970
-      2.85000      0.00000      0.25000      0.53438      0.57686      0.24652     -0.32586     -0.80662     -0.86504     -0.39888      0.36924      0.99860      1.08799      0.53148     -0.38974     -1.14910     -1.27838     -0.65670      0.39324      1.27217      1.44812      0.77875
-      2.87500      0.00000      0.25000      0.53906      0.59363      0.27681     -0.29438     -0.79766     -0.89875     -0.47262      0.28923      0.96401      1.13689      0.65692     -0.24796     -1.07761     -1.33871     -0.83910      0.17848      1.15257      1.51445      1.02107
-      2.90000      0.00000      0.25000      0.54375      0.61055      0.30784     -0.26102     -0.78573     -0.92973     -0.54643      0.20411      0.91954      1.17548      0.77879     -0.09714     -0.98497     -1.37514     -1.00977     -0.04885      0.99626      1.53627      1.23751
-      2.92500      0.00000      0.25000      0.54844      0.62761      0.33961     -0.22575     -0.77070     -0.95771     -0.61990      0.11416      0.86502      1.20276      0.89534      0.06100     -0.87156     -1.38555     -1.16424     -0.28377      0.80551      1.51031      1.41905
-      2.95000      0.00000      0.25000      0.55313      0.64482      0.37214     -0.18852     -0.75243     -0.98239     -0.69260      0.01975      0.80031      1.21775      1.00476      0.22455     -0.73811     -1.36818     -1.29801     -0.52071      0.58373      1.43455      1.55720
-      2.97500      0.00000      0.25000      0.55781      0.66218      0.40541     -0.14930     -0.73078     -1.00344     -0.76406     -0.07870      0.72539      1.21953      1.10518      0.39130     -0.58576     -1.32168     -1.40672     -0.75361      0.33551      1.30841      1.64430
-      3.00000      0.00000      0.25000      0.56250      0.67969      0.43945     -0.10803     -0.70560     -1.02056     -0.83379     -0.18072      0.64029      1.20725      1.19469      0.55884     -0.41608     -1.24517     -1.48619     -0.97596      0.06661      1.13288      1.67392
-      3.02500      0.00000      0.25000      0.56719      0.69734      0.47426     -0.06469     -0.67674     -1.03339     -0.90124     -0.28575      0.54517      1.18012      1.27134      0.72455     -0.23110     -1.13832     -1.53260     -1.18103     -0.21609      0.91072      1.64118
-      3.05000      0.00000      0.25000      0.57188      0.71514      0.50985     -0.01921     -0.64405     -1.04161     -0.96585     -0.39318      0.44026      1.13747      1.33320      0.88558     -0.03329     -1.00142     -1.54257     -1.36191     -0.50470      0.64653      1.54317
-      3.07500      0.00000      0.25000      0.57656      0.73308      0.54621      0.02843     -0.60738     -1.04483     -1.02702     -0.50231      0.32594      1.07872      1.37835      1.03891      0.17437     -0.83544     -1.51330     -1.51176     -0.79037      0.34680      1.37920
-      3.10000      0.00000      0.25000      0.58125      0.75117      0.58337      0.07829     -0.56657     -1.04269     -1.08411     -0.61236      0.20267      1.00345      1.40495      1.18133      0.38847     -0.64207     -1.44276     -1.62396     -1.06354      0.01990      1.15117
-      3.12500      0.00000      0.25000      0.58594      0.76941      0.62132      0.13040     -0.52146     -1.03481     -1.13643     -0.72249      0.07109      0.91137      1.41120      1.30955      0.60512     -0.42382     -1.32976     -1.69236     -1.31411     -0.32395      0.86378
-      3.15000      0.00000      0.25000      0.59063      0.78779      0.66007      0.18482     -0.47188     -1.02077     -1.18326     -0.83174     -0.06804      0.80240      1.39545      1.42014      0.81996     -0.18402     -1.17412     -1.71150     -1.53171     -0.67287      0.52466
-      3.17500      0.00000      0.25000      0.59531      0.80632      0.69963      0.24159     -0.41768     -1.00018     -1.22384     -0.93908     -0.21379      0.67663      1.35620      1.50966      1.02823      0.07313     -0.97682     -1.67687     -1.70603     -1.01354      0.14449
-      3.20000      0.00000      0.25000      0.60000      0.82500      0.74000      0.30075     -0.35868     -0.97259     -1.25737     -1.04337     -0.36506      0.53441      1.29217      1.57467      1.22481      0.34254     -0.74013     -1.58517     -1.82719     -1.33148     -0.26308
-      3.22500      0.00000      0.25000      0.60469      0.84382      0.78119      0.36235     -0.29471     -0.93756     -1.28300     -1.14338     -0.52057      0.37632      1.20230      1.61180      1.40421      0.61823     -0.46770     -1.43461     -1.88613     -1.61156     -0.68162
-      3.25000      0.00000      0.25000      0.60938      0.86279      0.82321      0.42644     -0.22559     -0.89464     -1.29983     -1.23776     -0.67884      0.20325      1.08586      1.61785      1.56073      0.89336     -0.16468     -1.22516     -1.87508     -1.83842     -1.09227
-      3.27500      0.00000      0.25000      0.61406      0.88191      0.86606      0.49307     -0.15114     -0.84336     -1.30692     -1.32505     -0.83818      0.01641      0.94247      1.58982      1.68849      1.16027      0.16222     -0.95885     -1.78806     -1.99716     -1.47425
-      3.30000      0.00000      0.25000      0.61875      0.90117      0.90976      0.56227     -0.07119     -0.78323     -1.30328     -1.40368     -0.99665     -0.18265      0.77218      1.52506      1.78155      1.41055      0.50467     -0.63998     -1.62139     -2.07407     -1.80554
-      3.32500      0.00000      0.25000      0.62344      0.92058      0.95429      0.63410      0.01446     -0.71374     -1.28788     -1.47196     -1.15210     -0.39199      0.57554      1.42135      1.83407      1.63517      0.85274     -0.27539     -1.37420     -2.05738     -2.06388
-      3.35000      0.00000      0.25000      0.62812      0.94014      0.99968      0.70861      0.10599     -0.63438     -1.25962     -1.52805     -1.30210     -0.60921      0.35366      1.27704      1.84045      1.82460      1.19493      0.12541     -1.04897     -1.93821     -2.22776
-      3.37500      0.00000      0.25000      0.63281      0.95984      1.04593      0.78584      0.20360     -0.54462     -1.21736     -1.57000     -1.44394     -0.83148      0.10831      1.09115      1.79551      1.96903      1.51829      0.55009     -0.65202     -1.71151     -2.27783
-      3.40000      0.00000      0.25000      0.63750      0.97969      1.09305      0.86584      0.30747     -0.44389     -1.15991     -1.59571     -1.57463     -1.05542     -0.15800      0.86358      1.69471      2.05863      1.80864      0.98348     -0.19395     -1.37698     -2.19832
-      3.42500      0.00000      0.25000      0.64219      0.99968      1.14103      0.94867      0.41781     -0.33165     -1.08602     -1.60294     -1.69084     -1.27712     -0.44192      0.59522      1.53444      2.08383      2.05079      1.40765      0.31007     -0.94010     -1.97868
-      3.45000      0.00000      0.25000      0.64688      1.01982      1.18990      1.03436      0.53483     -0.20730     -0.99436     -1.58927     -1.78895     -1.49203     -0.73917      0.28818      1.31225      2.03572      2.22893      1.80211      0.84003     -0.41293     -1.61529
-      3.47500      0.00000      0.25000      0.65156      1.04011      1.23964      1.12298      0.65872     -0.07024     -0.88358     -1.55216     -1.86494     -1.69497     -1.04440     -0.05404      1.02724      1.90647      2.32718      2.14422      1.37108      0.18508     -1.11320
-      3.50000      0.00000      0.25000      0.65625      1.06055      1.29028      1.21456      0.78969      0.08013     -0.75225     -1.48887     -1.91444     -1.88002     -1.35111     -0.42627      0.68038      1.68991      2.33017      2.40971      1.87378      0.82662     -0.48775
-      3.52500      0.00000      0.25000      0.66094      1.08113      1.34182      1.30917      0.92796      0.24447     -0.59888     -1.39652     -1.93268     -2.04051     -1.65148     -0.82147      0.27500      1.38213      2.22388      2.57356      2.31461      1.47629      0.23400
-      3.55000      0.00000      0.25000      0.66563      1.10186      1.39426      1.40684      1.07375      0.42341     -0.42190     -1.27202     -1.91449     -2.16891     -1.93627     -1.23043     -0.18280      0.98225      1.99661      2.61109      2.65693      2.09091      1.01227
-      3.57500      0.00000      0.25000      0.67031      1.12273      1.44761      1.50764      1.22726      0.61763     -0.21971     -1.11211     -1.85422     -2.25681     -2.19464     -1.64149     -0.68355      0.49324      1.64019      2.49939      2.86238      2.62039      1.79418
-      3.60000      0.00000      0.25000      0.67500      1.14375      1.50187      1.61161      1.38874      0.82783      0.00939     -0.91334     -1.74578     -2.29485     -2.41401     -2.04017     -1.21386     -0.07707      1.15143      2.21922      2.89293      3.00941      2.51430
-      3.62500      0.00000      0.25000      0.67969      1.16492      1.55706      1.71880      1.55839      1.05469      0.26716     -0.67204     -1.58259     -2.27262     -2.57989     -2.40889     -1.75569     -0.71489      0.53381      1.75734      2.71364      3.20014      3.09642
-      3.65000      0.00000      0.25000      0.68438      1.18623      1.61318      1.82928      1.73645      1.29896      0.55541     -0.38436     -1.35754     -2.17859     -2.67571     -2.72649     -2.28568     -1.39912     -0.20044      1.10933      2.29630      3.13620      3.45703
-      3.67500      0.00000      0.25000      0.68906      1.20769      1.67024      1.94308      1.92316      1.56137      0.87605     -0.04619     -1.06298     -2.00008     -2.68258     -2.96788     -2.77429     -2.09995     -1.02804      0.28314      1.62409      2.76829      3.51102
-      3.70000      0.00000      0.25000      0.69375      1.22930      1.72823      2.06026      2.11876      1.84270      1.23106      0.34676     -0.69069     -1.72311     -2.57917     -3.10357     -3.18487     -2.77718     -1.91185     -0.69670      0.69751      2.06164      3.18018
-      3.72500      0.00000      0.25000      0.69844      1.25105      1.78718      2.18088      2.32347      2.14372      1.62248      0.79905     -0.23185     -1.33236     -2.34140     -3.09916     -3.47269     -3.37835     -2.79771     -1.78408     -0.45830      1.00591      2.40522
-      3.75000      0.00000      0.25000      0.70312      1.27295      1.84708      2.30499      2.53755      2.46524      2.05244      1.31545      0.32300     -0.81108     -1.94227     -2.91483     -3.58383     -3.83664     -3.61074     -2.90527     -1.78446     -0.37213      1.16227
-      3.77500      0.00000      0.25000      0.70781      1.29500      1.90794      2.43264      2.76125      2.80809      2.52316      1.90101      0.98398     -0.14097     -1.35162     -2.50476     -3.45398     -4.06855     -4.25113     -3.95191     -3.17743     -1.99254     -0.51522
-      3.80000      0.00000      0.25000      0.71250      1.31719      1.96977      2.56389      2.99481      3.17311      3.03691      2.56101      1.76191      0.69789     -0.53581     -1.81652     -3.00709     -3.97127     -4.58935     -4.77279     -4.47570     -3.70211     -2.50784
-      3.82500      0.00000      0.25000      0.71719      1.33953      2.03257      2.69879      3.23850      3.56117      3.59609      3.30104      2.66832      1.72718      0.54248     -0.79038     -2.15396     -3.41973     -4.46069     -5.16420     -5.44393     -5.24963     -4.57367
-      3.85000      0.00000      0.25000      0.72187      1.36201      2.09635      2.83740      3.49256      3.97316      4.20313      4.12692      3.71553      2.97039      1.92461      0.64133     -0.79062     -2.26344     -3.65903     -4.85884     -5.75410     -6.25555     -6.30187
-      3.87500      0.00000      0.25000      0.72656      1.38464      2.16112      2.97976      3.75728      4.40998      4.86061      5.04480      4.91663      4.45299      3.65625      2.55507      1.20335     -0.32282     -1.92988     -3.51300     -4.96322     -6.17519     -7.05484
-      3.90000      0.00000      0.25000      0.73125      1.40742      2.22688      3.12595      4.03290      4.87257      5.57115      6.06109      6.28557      6.20252      5.78769      5.03684      3.96672      2.61473      1.03752     -0.69177     -2.48717     -4.25450     -5.89653
-      3.92500      0.00000      0.25000      0.73594      1.43035      2.29365      3.27601      4.31971      5.36187      6.33748      7.18254      7.83717      8.24869      8.37423      8.18311      7.65862      6.79921      5.61904      4.14781      2.42991      0.52293     -1.50455
-      3.95000      0.00000      0.25000      0.74063      1.45342      2.36142      3.43000      4.61798      5.87888      7.16244      8.41619      9.58716     10.62356     11.47651     12.10168     12.46076     12.52284     12.26556     11.67597     10.75122      9.49885      7.93684
-      3.97500      0.00000      0.25000      0.74531      1.47664      2.43020      3.58798      4.92798      6.42458      8.04894      9.76944     11.55221     13.36163     15.16093     16.91277     18.57982     20.12540     21.51407     22.71221     23.68856     24.41483     24.86611
-      4.00000      0.00000      0.25000      0.75000      1.50000      2.50000      3.75000      5.25000      7.00000      9.00000     11.25000     13.75000     16.50000     19.50000     22.75000     26.25000     30.00000     34.00000     38.25000     42.75000     47.50000     52.50000
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+       1.9000       0.0000       0.2500       0.3563       0.0480      -0.4217      -0.5108      -0.0277       0.5674       0.6092      -0.0234      -0.7004      -0.6729       0.0958       0.8237       0.7095      -0.1845      -0.9379      -0.7228       0.2862       1.0424       0.7151
+       1.9250       0.0000       0.2500       0.3609       0.0593      -0.4147      -0.5231      -0.0562       0.5517       0.6332       0.0269      -0.6763      -0.7130       0.0203       0.7927       0.7705      -0.0813      -0.9027      -0.8096       0.1536       1.0066       0.8326
+       1.9500       0.0000       0.2500       0.3656       0.0706      -0.4072      -0.5349      -0.0850       0.5342       0.6553       0.0778      -0.6480      -0.7490      -0.0565       0.7539       0.8243       0.0246      -0.8545      -0.8852       0.0162       0.9507       0.9342
+       1.9750       0.0000       0.2500       0.3703       0.0821      -0.3992      -0.5461      -0.1142       0.5149       0.6753       0.1292      -0.6156      -0.7805      -0.1342       0.7075       0.8700       0.1318      -0.7935      -0.9482      -0.1236       0.8754       1.0173
+       2.0000       0.0000       0.2500       0.3750       0.0938      -0.3906      -0.5566      -0.1436       0.4939       0.6932       0.1809      -0.5793      -0.8073      -0.2120       0.6537       0.9072       0.2392      -0.7205      -0.9971      -0.2636       0.7816       1.0796
+       2.0250       0.0000       0.2500       0.3797       0.1055      -0.3816      -0.5666      -0.1731       0.4711       0.7089       0.2326      -0.5390      -0.8290      -0.2895       0.5928       0.9350       0.3454      -0.6360      -1.0310      -0.4012       0.6708       1.1194
+       2.0500       0.0000       0.2500       0.3844       0.1175      -0.3720      -0.5758      -0.2028       0.4466       0.7222       0.2842      -0.4950      -0.8454      -0.3658       0.5252       0.9530       0.4490      -0.5410      -1.0489      -0.5340       0.5447       1.1350
+       2.0750       0.0000       0.2500       0.3891       0.1296      -0.3619      -0.5844      -0.2326       0.4203       0.7331       0.3353      -0.4474      -0.8562      -0.4406       0.4514       0.9608       0.5488      -0.4365      -1.0501      -0.6594       0.4053       1.1257
+       2.1000       0.0000       0.2500       0.3938       0.1418      -0.3513      -0.5922      -0.2625       0.3924       0.7414       0.3857      -0.3963      -0.8612      -0.5130       0.3718       0.9579       0.6433      -0.3238      -1.0341      -0.7749       0.2553       1.0908
+       2.1250       0.0000       0.2500       0.3984       0.1542      -0.3401      -0.5993      -0.2923       0.3628       0.7470       0.4352      -0.3419      -0.8602      -0.5824       0.2872       0.9441       0.7312      -0.2042      -1.0007      -0.8783       0.0972       1.0305
+       2.1500       0.0000       0.2500       0.4031       0.1667      -0.3284      -0.6056      -0.3220       0.3315       0.7498       0.4835      -0.2845      -0.8530      -0.6482       0.1982       0.9193       0.8112      -0.0795      -0.9501      -0.9672      -0.0658       0.9455
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+       2.2000       0.0000       0.2500       0.4125       0.1922      -0.3034      -0.6156      -0.3809       0.2643       0.7469       0.5755      -0.1616      -0.8197      -0.7664       0.0099       0.8366       0.9426       0.1790      -0.7985      -1.0936      -0.3936       0.7068
+       2.2250       0.0000       0.2500       0.4172       0.2052      -0.2900      -0.6194      -0.4100       0.2285       0.7409       0.6187      -0.0967      -0.7935      -0.8174      -0.0877       0.7790       0.9916       0.3089      -0.6991      -1.1277      -0.5515       0.5574
+       2.2500       0.0000       0.2500       0.4219       0.2183      -0.2760      -0.6222      -0.4387       0.1912       0.7318       0.6597      -0.0298      -0.7608      -0.8624      -0.1863       0.7110       1.0281       0.4367      -0.5856      -1.1407      -0.7007       0.3917
+       2.2750       0.0000       0.2500       0.4266       0.2315      -0.2615      -0.6240      -0.4670       0.1525       0.7196       0.6982       0.0387      -0.7218      -0.9005      -0.2851       0.6330       1.0513       0.5604      -0.4595      -1.1315      -0.8378       0.2130
+       2.3000       0.0000       0.2500       0.4313       0.2449      -0.2464      -0.6249      -0.4949       0.1126       0.7043       0.7339       0.1083      -0.6764      -0.9315      -0.3830       0.5457       1.0603       0.6779      -0.3226      -1.0998      -0.9593       0.0254
+       2.3250       0.0000       0.2500       0.4359       0.2585      -0.2307      -0.6248      -0.5221       0.0714       0.6856       0.7665       0.1788      -0.6249      -0.9546      -0.4789       0.4498       1.0548       0.7872      -0.1770      -1.0453      -1.0621      -0.1669
+       2.3500       0.0000       0.2500       0.4406       0.2722      -0.2144      -0.6236      -0.5488       0.0290       0.6637       0.7959       0.2497      -0.5674      -0.9695      -0.5718       0.3463       1.0341       0.8862      -0.0249      -0.9684      -1.1433      -0.3593
+       2.3750       0.0000       0.2500       0.4453       0.2860      -0.1975      -0.6214      -0.5747      -0.0143       0.6385       0.8217       0.3206      -0.5042      -0.9757      -0.6607       0.2360       0.9981       0.9730       0.1311      -0.8700      -1.2002      -0.5470
+       2.4000       0.0000       0.2500       0.4500       0.3000      -0.1800      -0.6180      -0.5998      -0.0587       0.6100       0.8438       0.3910      -0.4355      -0.9729      -0.7443       0.1202       0.9468       1.0459       0.2883      -0.7513      -1.2309      -0.7251
+       2.4250       0.0000       0.2500       0.4547       0.3141      -0.1619      -0.6135      -0.6240      -0.1039       0.5782       0.8617       0.4605      -0.3616      -0.9607      -0.8217       0.0001       0.8804       1.1030       0.4438      -0.6140      -1.2336      -0.8888
+       2.4500       0.0000       0.2500       0.4594       0.3284      -0.1431      -0.6078      -0.6472      -0.1498       0.5430       0.8753       0.5285      -0.2831      -0.9391      -0.8917      -0.1230       0.7993       1.1430       0.5946      -0.4604      -1.2073      -1.0332
+       2.4750       0.0000       0.2500       0.4641       0.3428      -0.1238      -0.6009      -0.6694      -0.1964       0.5046       0.8844       0.5946      -0.2002      -0.9078      -0.9532      -0.2474       0.7042       1.1644       0.7378      -0.2931      -1.1515      -1.1540
+       2.5000       0.0000       0.2500       0.4688       0.3574      -0.1038      -0.5927      -0.6904      -0.2435       0.4630       0.8888       0.6583      -0.1136      -0.8667      -1.0054      -0.3717       0.5959       1.1663       0.8702      -0.1151      -1.0664      -1.2469
+       2.5250       0.0000       0.2500       0.4734       0.3721      -0.0831      -0.5832      -0.7102      -0.2909       0.4181       0.8882       0.7190      -0.0238      -0.8159      -1.0471      -0.4942       0.4757       1.1477       0.9889       0.0700      -0.9531      -1.3085
+       2.5500       0.0000       0.2500       0.4781       0.3870      -0.0618      -0.5724      -0.7287      -0.3386       0.3702       0.8824       0.7763       0.0686      -0.7554      -1.0776      -0.6133       0.3448       1.1084       1.0910       0.2584      -0.8130      -1.3359
+       2.5750       0.0000       0.2500       0.4828       0.4020      -0.0399      -0.5603      -0.7457      -0.3864       0.3192       0.8713       0.8295       0.1629      -0.6856      -1.0960      -0.7270       0.2048       1.0480       1.1738       0.4461      -0.6487      -1.3268
+       2.6000       0.0000       0.2500       0.4875       0.4172      -0.0173      -0.5467      -0.7611      -0.4340       0.2653       0.8547       0.8781       0.2584      -0.6067      -1.1016      -0.8337       0.0577       0.9668       1.2348       0.6288      -0.4633      -1.2800
+       2.6250       0.0000       0.2500       0.4922       0.4325       0.0060      -0.5317      -0.7749      -0.4815       0.2086       0.8325       0.9216       0.3544      -0.5192      -1.0937      -0.9316      -0.0946       0.8654       1.2718       0.8020      -0.2606      -1.1953
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+       2.6750       0.0000       0.2500       0.5016       0.4635       0.0546      -0.4973      -0.7972      -0.5749       0.0872       0.7707       0.9911       0.5442      -0.3203      -1.0358      -1.0937      -0.4053       0.6065       1.2672       1.1025       0.1780      -0.9162
+       2.7000       0.0000       0.2500       0.5063       0.4793       0.0799      -0.4778      -0.8054      -0.6205       0.0230       0.7310       1.0161       0.6363      -0.2105      -0.9853      -1.1546      -0.5587       0.4522       1.2231       1.2210       0.4031      -0.7268
+       2.7250       0.0000       0.2500       0.5109       0.4952       0.1059      -0.4567      -0.8115      -0.6650      -0.0434       0.6853       1.0339       0.7252      -0.0948      -0.9203      -1.1999      -0.7073       0.2841       1.1507       1.3131       0.6242      -0.5094
+       2.7500       0.0000       0.2500       0.5156       0.5112       0.1326      -0.4339      -0.8154      -0.7084      -0.1117       0.6337       1.0439       0.8101       0.0256      -0.8409      -1.2283      -0.8482       0.1049       1.0500       1.3752       0.8350      -0.2692
+       2.7750       0.0000       0.2500       0.5203       0.5274       0.1600      -0.4095      -0.8170      -0.7503      -0.1817       0.5763       1.0459       0.8898       0.1498      -0.7475      -1.2383      -0.9787      -0.0823       0.9221       1.4041       1.0291      -0.0126
+       2.8000       0.0000       0.2500       0.5250       0.5438       0.1881      -0.3834      -0.8162      -0.7906      -0.2531       0.5129       1.0392       0.9634       0.2764      -0.6406      -1.2290      -1.0957      -0.2742       0.7683       1.3976       1.2000       0.2530
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+       2.9250       0.0000       0.2500       0.5484       0.6276       0.3396      -0.2257      -0.7707      -0.9577      -0.6199       0.1142       0.8650       1.2028       0.8953       0.0610      -0.8716      -1.3855      -1.1642      -0.2838       0.8055       1.5103       1.4191
+       2.9500       0.0000       0.2500       0.5531       0.6448       0.3721      -0.1885      -0.7524      -0.9824      -0.6926       0.0198       0.8003       1.2178       1.0048       0.2245      -0.7381      -1.3682      -1.2980      -0.5207       0.5837       1.4346       1.5572
+       2.9750       0.0000       0.2500       0.5578       0.6622       0.4054      -0.1493      -0.7308      -1.0034      -0.7641      -0.0787       0.7254       1.2195       1.1052       0.3913      -0.5858      -1.3217      -1.4067      -0.7536       0.3355       1.3084       1.6443
+       3.0000       0.0000       0.2500       0.5625       0.6797       0.4395      -0.1080      -0.7056      -1.0206      -0.8338      -0.1807       0.6403       1.2072       1.1947       0.5588      -0.4161      -1.2452      -1.4862      -0.9760       0.0666       1.1329       1.6739
+       3.0250       0.0000       0.2500       0.5672       0.6973       0.4743      -0.0647      -0.6767      -1.0334      -0.9012      -0.2858       0.5452       1.1801       1.2713       0.7246      -0.2311      -1.1383      -1.5326      -1.1810      -0.2161       0.9107       1.6412
+       3.0500       0.0000       0.2500       0.5719       0.7151       0.5098      -0.0192      -0.6440      -1.0416      -0.9659      -0.3932       0.4403       1.1375       1.3332       0.8856      -0.0333      -1.0014      -1.5426      -1.3619      -0.5047       0.6465       1.5432
+       3.0750       0.0000       0.2500       0.5766       0.7331       0.5462       0.0284      -0.6074      -1.0448      -1.0270      -0.5023       0.3259       1.0787       1.3784       1.0389       0.1744      -0.8354      -1.5133      -1.5118      -0.7904       0.3468       1.3792
+       3.1000       0.0000       0.2500       0.5812       0.7512       0.5834       0.0783      -0.5666      -1.0427      -1.0841      -0.6124       0.2027       1.0034       1.4049       1.1813       0.3885      -0.6421      -1.4428      -1.6240      -1.0635       0.0199       1.1512
+       3.1250       0.0000       0.2500       0.5859       0.7694       0.6213       0.1304      -0.5215      -1.0348      -1.1364      -0.7225       0.0711       0.9114       1.4112       1.3095       0.6051      -0.4238      -1.3298      -1.6924      -1.3141      -0.3240       0.8638
+       3.1500       0.0000       0.2500       0.5906       0.7878       0.6601       0.1848      -0.4719      -1.0208      -1.1833      -0.8317      -0.0680       0.8024       1.3954       1.4201       0.8200      -0.1840      -1.1741      -1.7115      -1.5317      -0.6729       0.5247
+       3.1750       0.0000       0.2500       0.5953       0.8063       0.6996       0.2416      -0.4177      -1.0002      -1.2238      -0.9391      -0.2138       0.6766       1.3562       1.5097       1.0282       0.0731      -0.9768      -1.6769      -1.7060      -1.0135       0.1445
+       3.2000       0.0000       0.2500       0.6000       0.8250       0.7400       0.3008      -0.3587      -0.9726      -1.2574      -1.0434      -0.3651       0.5344       1.2922       1.5747       1.2248       0.3425      -0.7401      -1.5852      -1.8272      -1.3315      -0.2631
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+       3.3000       0.0000       0.2500       0.6188       0.9012       0.9098       0.5623      -0.0712      -0.7832      -1.3033      -1.4037      -0.9967      -0.1827       0.7722       1.5251       1.7816       1.4106       0.5047      -0.6400      -1.6214      -2.0741      -1.8055
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+       3.4000       0.0000       0.2500       0.6375       0.9797       1.0930       0.8658       0.3075      -0.4439      -1.1599      -1.5957      -1.5746      -1.0554      -0.1580       0.8636       1.6947       2.0586       1.8086       0.9835      -0.1939      -1.3770      -2.1983
+       3.4250       0.0000       0.2500       0.6422       0.9997       1.1410       0.9487       0.4178      -0.3316      -1.0860      -1.6029      -1.6908      -1.2771      -0.4419       0.5952       1.5344       2.0838       2.0508       1.4076       0.3101      -0.9401      -1.9787
+       3.4500       0.0000       0.2500       0.6469       1.0198       1.1899       1.0344       0.5348      -0.2073      -0.9944      -1.5893      -1.7889      -1.4920      -0.7392       0.2882       1.3123       2.0357       2.2289       1.8021       0.8400      -0.4129      -1.6153
+       3.4750       0.0000       0.2500       0.6516       1.0401       1.2396       1.1230       0.6587      -0.0702      -0.8836      -1.5522      -1.8649      -1.6950      -1.0444      -0.0540       1.0272       1.9065       2.3272       2.1442       1.3711       0.1851      -1.1132
+       3.5000       0.0000       0.2500       0.6562       1.0605       1.2903       1.2146       0.7897       0.0801      -0.7523      -1.4889      -1.9144      -1.8800      -1.3511      -0.4263       0.6804       1.6899       2.3302       2.4097       1.8738       0.8266      -0.4878
+       3.5250       0.0000       0.2500       0.6609       1.0811       1.3418       1.3092       0.9280       0.2445      -0.5989      -1.3965      -1.9327      -2.0405      -1.6515      -0.8215       0.2750       1.3821       2.2239       2.5736       2.3146       1.4763       0.2340
+       3.5500       0.0000       0.2500       0.6656       1.1019       1.3943       1.4068       1.0737       0.4234      -0.4219      -1.2720      -1.9145      -2.1689      -1.9363      -1.2304      -0.1828       0.9823       1.9966       2.6111       2.6569       2.0909       1.0123
+       3.5750       0.0000       0.2500       0.6703       1.1227       1.4476       1.5076       1.2273       0.6176      -0.2197      -1.1121      -1.8542      -2.2568      -2.1946      -1.6415      -0.6836       0.4932       1.6402       2.4994       2.8624       2.6204       1.7942
+       3.6000       0.0000       0.2500       0.6750       1.1437       1.5019       1.6116       1.3887       0.8278       0.0094      -0.9133      -1.7458      -2.2949      -2.4140      -2.0402      -1.2139      -0.0771       1.1514       2.2192       2.8929       3.0094       2.5143
+       3.6250       0.0000       0.2500       0.6797       1.1649       1.5571       1.7188       1.5584       1.0547       0.2672      -0.6720      -1.5826      -2.2726      -2.5799      -2.4089      -1.7557      -0.7149       0.5338       1.7573       2.7136       3.2001       3.0964
+       3.6500       0.0000       0.2500       0.6844       1.1862       1.6132       1.8293       1.7365       1.2990       0.5554      -0.3844      -1.3575      -2.1786      -2.6757      -2.7265      -2.2857      -1.3991      -0.2004       1.1093       2.2963       3.1362       3.4570
+       3.6750       0.0000       0.2500       0.6891       1.2077       1.6702       1.9431       1.9232       1.5614       0.8761      -0.0462      -1.0630      -2.0001      -2.6826      -2.9679      -2.7743      -2.1000      -1.0280       0.2831       1.6241       2.7683       3.5110
+       3.7000       0.0000       0.2500       0.6938       1.2293       1.7282       2.0603       2.1188       1.8427       1.2311       0.3468      -0.6907      -1.7231      -2.5792      -3.1036      -3.1849      -2.7772      -1.9119      -0.6967       0.6975       2.0616       3.1802
+       3.7250       0.0000       0.2500       0.6984       1.2510       1.7872       2.1809       2.3235       2.1437       1.6225       0.7990      -0.2318      -1.3324      -2.3414      -3.0992      -3.4727      -3.3783      -2.7977      -1.7841      -0.4583       1.0059       2.4052
+       3.7500       0.0000       0.2500       0.7031       1.2729       1.8471       2.3050       2.5376       2.4652       2.0524       1.3154       0.3230      -0.8111      -1.9423      -2.9148      -3.5838      -3.8366      -3.6107      -2.9053      -1.7845      -0.3721       1.1623
+       3.7750       0.0000       0.2500       0.7078       1.2950       1.9079       2.4326       2.7612       2.8081       2.5232       1.9010       0.9840      -0.1410      -1.3516      -2.5048      -3.4540      -4.0686      -4.2511      -3.9519      -3.1774      -1.9925      -0.5152
+       3.8000       0.0000       0.2500       0.7125       1.3172       1.9698       2.5639       2.9948       3.1731       3.0369       2.5610       1.7619       0.6979      -0.5358      -1.8165      -3.0071      -3.9713      -4.5894      -4.7728      -4.4757      -3.7021      -2.5078
+       3.8250       0.0000       0.2500       0.7172       1.3395       2.0326       2.6988       3.2385       3.5612       3.5961       3.3010       2.6683       1.7272       0.5425      -0.7904      -2.1540      -3.4197      -4.4607      -5.1642      -5.4439      -5.2496      -4.5737
+       3.8500       0.0000       0.2500       0.7219       1.3620       2.0964       2.8374       3.4926       3.9732       4.2031       4.1269       3.7155       2.9704       1.9246       0.6413      -0.7906      -2.2634      -3.6590      -4.8588      -5.7541      -6.2555      -6.3019
+       3.8750       0.0000       0.2500       0.7266       1.3846       2.1611       2.9798       3.7573       4.4100       4.8606       5.0448       4.9166       4.4530       3.6562       2.5551       1.2033      -0.3228      -1.9299      -3.5130      -4.9632      -6.1752      -7.0548
+       3.9000       0.0000       0.2500       0.7313       1.4074       2.2269       3.1260       4.0329       4.8726       5.5711       6.0611       6.2856       6.2025       5.7877       5.0368       3.9667       2.6147       1.0375      -0.6918      -2.4872      -4.2545      -5.8965
+       3.9250       0.0000       0.2500       0.7359       1.4303       2.2936       3.2760       4.3197       5.3619       6.3375       7.1825       7.8372       8.2487       8.3742       8.1831       7.6586       6.7992       5.6190       4.1478       2.4299       0.5229      -1.5045
+       3.9500       0.0000       0.2500       0.7406       1.4534       2.3614       3.4300       4.6180       5.8789       7.1624       8.4162       9.5872      10.6236      11.4765      12.1017      12.4608      12.5228      12.2656      11.6760      10.7512       9.4988       7.9368
+       3.9750       0.0000       0.2500       0.7453       1.4766       2.4302       3.5880       4.9280       6.4246       8.0489       9.7694      11.5522      13.3616      15.1609      16.9128      18.5798      20.1254      21.5141      22.7122      23.6886      24.4148      24.8661
+       4.0000       0.0000       0.2500       0.7500       1.5000       2.5000       3.7500       5.2500       7.0000       9.0000      11.2500      13.7500      16.5000      19.5000      22.7500      26.2500      30.0000      34.0000      38.2500      42.7500      47.5000      52.5000
+       4.0250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.0500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.0750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.1000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.1250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.1500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.1750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.2000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.2250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.2500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.2750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.3000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.3250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.3500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.3750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.4000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.4250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.4500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.4750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.5000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.5250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.5500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.5750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.6000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.6250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.6500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.6750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.7000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.7250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.7500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.7750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.8000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.8250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.8500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.8750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.9000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.9250       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.9500       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       4.9750       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
+       5.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000       0.0000
diff --git a/regtest/ves/rt-bf-legendre/bf.derivs.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs.data.reference
index 4e31a35724..353b66cec1 100644
--- a/regtest/ves/rt-bf-legendre/bf.derivs.data.reference
+++ b/regtest/ves/rt-bf-legendre/bf.derivs.data.reference
@@ -4,304 +4,304 @@
 #! SET max 4.0
 #! SET nbins  301
 #! SET periodic false
-    -4.000000     0.000000     0.250000    -0.750000     1.500000    -2.500000     3.750000    -5.250000     7.000000    -9.000000    11.250000   -13.750000    16.500000   -19.500000    22.750000   -26.250000    30.000000   -34.000000    38.250000   -42.750000    47.500000   -52.500000
-    -3.973333     0.000000     0.250000    -0.745000     1.475083    -2.425582     3.577322    -4.906942     6.387287    -7.987864     9.675351   -11.414165    13.167062   -14.895773    16.561657   -18.126371    19.552533   -20.804383    21.848413   -22.653976    23.193849   -23.444748
-    -3.946667     0.000000     0.250000    -0.740000     1.450333    -2.352323     3.409240    -4.577537     5.808309    -7.048955     8.244961    -9.341776    10.286702   -11.030751    11.530393   -11.749167    11.659066   -11.241687    10.489075    -9.404256     8.001424    -6.305772
-    -3.920000     0.000000     0.250000    -0.735000     1.425750    -2.280215     3.245687    -4.261442     5.261828    -6.179619     6.949500    -7.511501     7.814218    -7.817678     7.495691    -6.837575     5.849181    -4.553127     2.988254    -1.208283    -0.720249     2.720714
-    -3.893333     0.000000     0.250000    -0.730000     1.401333    -2.209250     3.086592    -3.958321     4.746636    -5.376331     5.780079    -5.903290     5.708239    -5.177178     4.314241    -3.145982     1.720498    -0.105162    -1.616915     3.351520    -4.998778     6.459117
-    -3.866667     0.000000     0.250000    -0.725000     1.377083    -2.139421     2.931887    -3.667841     4.261554    -4.635687     4.728225    -4.498319     3.930539    -3.037196     1.858492    -0.460453    -1.069239     2.627251    -4.102016     5.382021    -6.364369     6.962963
-    -3.840000     0.000000     0.250000    -0.720000     1.353000    -2.070720     2.781505    -3.389675     3.805435    -3.954408     3.785879    -3.278928     2.445851    -1.332479     0.015285     1.404501    -2.809327     4.075571    -5.084720     5.734490    -5.948855     5.686070
-    -3.813333     0.000000     0.250000    -0.715000     1.329083    -2.003139     2.635378    -3.123500     3.377156    -3.329332     2.945371    -2.228574     1.221698    -0.004079    -1.315405     2.608894    -3.742582     4.590899    -5.050361     5.051619    -4.568366     3.622078
-    -3.786667     0.000000     0.250000    -0.710000     1.305333    -1.936670     2.493440    -2.869000     2.975625    -2.757411     2.199413    -1.331778     0.228220     1.001111    -2.221652     3.289990    -4.071172     4.455699    -4.374133     3.807471    -2.791917     1.417271
-    -3.760000     0.000000     0.250000    -0.705000     1.281750    -1.871305     2.355623    -2.625861     2.599778    -2.235712     1.541083    -0.574070    -0.561977     1.730798    -2.780672     3.564791    -3.961865     3.894140    -3.340282     2.341222    -0.997907    -0.539009
-    -3.733333     0.000000     0.250000    -0.700000     1.258333    -1.807037     2.221861    -2.393777     2.248578    -1.761410     0.963814     0.058052    -1.173978     2.227705    -3.059840     3.532316    -3.550743     3.081185    -2.158618     0.885500     0.579692    -2.042674
-    -3.706667     0.000000     0.250000    -0.695000     1.235083    -1.743858     2.092090    -2.172444     1.921013    -1.331791     0.461378     0.577176    -1.630700     2.529958    -3.117633     3.275674    -2.947414     2.150572    -0.978654    -0.409958     1.813918    -3.018728
-    -3.680000     0.000000     0.250000    -0.690000     1.212000    -1.681760     1.966243    -1.961564     1.616101    -0.944240     0.027875     0.995015    -1.953032     2.671453    -3.004500     2.863956    -2.238776     1.201772     0.098337    -1.458726     2.654813    -3.477903
-    -3.653333     0.000000     0.250000    -0.685000     1.189083    -1.620735     1.844257    -1.760845     1.332883    -0.596248    -0.342275     1.322455    -2.159966     2.682202    -2.763672     2.353947    -1.492367     0.306049     1.009120    -2.221594     3.105654    -3.483765
-    -3.626667     0.000000     0.250000    -0.680000     1.166333    -1.560776     1.726067    -1.569997     1.070427    -0.285404    -0.654352     1.569593    -2.268718     2.588657    -2.431906     1.791683    -0.759337    -0.488299     1.719916    -2.693486     3.204394    -3.128297
-    -3.600000     0.000000     0.250000    -0.675000     1.143750    -1.501875     1.611609    -1.388737     0.827825    -0.009393    -0.913340     1.745782    -2.294854     2.414009    -2.040175     1.213855    -0.077072    -1.151425     2.219222    -2.892932     3.009412    -2.514301
-    -3.573333     0.000000     0.250000    -0.670000     1.121333    -1.444024     1.500821    -1.216785     0.604197     0.234005    -1.123942     1.859665    -2.252396     2.178477    -1.614292     0.649080     0.528491    -1.668064     2.511886    -2.853715     2.588831    -1.743188
-    -3.546667     0.000000     0.250000    -0.665000     1.099083    -1.387215     1.393639    -1.053868     0.398685     0.446919    -1.290591     1.919218    -2.153933     1.899570    -1.175500     0.119038     1.040832    -2.034240     2.614232    -2.618355     2.012726    -0.906999
-    -3.520000     0.000000     0.250000    -0.660000     1.077000    -1.331440     1.290001    -0.899714     0.210454     0.631389    -1.417458     1.931779    -2.010723     1.592336    -0.740999    -0.360505     1.451077    -2.254487     2.550124    -2.233121     1.347670    -0.083664
-    -3.493333     0.000000     0.250000    -0.655000     1.055083    -1.276692     1.189846    -0.754060     0.038695     0.789367    -1.508466     1.904090    -1.832788     1.269593    -0.324434    -0.778781     1.756460    -2.339515     2.347813    -1.744326     0.653141     0.665291
-    -3.466667     0.000000     0.250000    -0.650000     1.033333    -1.222963     1.093111    -0.616643    -0.117378     0.922722    -1.567297     1.842326    -1.629006     0.942147     0.063658    -1.129204     1.958986    -2.304276     2.037471    -1.195666    -0.020607     1.295254
-    -3.440000     0.000000     0.250000    -0.645000     1.011750    -1.170245     0.999737    -0.487208    -0.258529     1.033241    -1.597403     1.752128    -1.407200     0.618989     0.415445    -1.408651     2.064293    -2.166375     1.649296    -0.626416    -0.633560     1.777785
-    -3.413333     0.000000     0.250000    -0.640000     0.990333    -1.118530     0.909662    -0.365502    -0.385500     1.122630    -1.602016     1.638634    -1.174216     0.307484     0.725428    -1.616819     2.080676    -1.944780     1.212095    -0.070306    -1.156112     2.099028
-    -3.386667     0.000000     0.250000    -0.635000     0.969083    -1.067811     0.822826    -0.251278    -0.499009     1.192520    -1.584156     1.506511    -0.936004     0.013545     0.990113    -1.755662     2.018262    -1.658804     0.752282     0.445049    -1.568626     2.257634
-    -3.360000     0.000000     0.250000    -0.630000     0.948000    -1.018080     0.739171    -0.144292    -0.599754     1.244463    -1.546643     1.359977    -0.697692    -0.258210     1.207701    -1.828902     1.888323    -1.327301     0.293205     0.898305    -1.860568     2.262426
-    -3.333333     0.000000     0.250000    -0.625000     0.927083    -0.969329     0.658637    -0.044307    -0.688411     1.279942    -1.492102     1.202836    -0.463651    -0.504308     1.377824    -1.841593     1.702702    -0.968064    -0.145260     1.274230    -2.029379     2.130011
-    -3.306667     0.000000     0.250000    -0.620000     0.906333    -0.921550     0.581166     0.048913    -0.765635     1.300367    -1.422973     1.038498    -0.237563    -0.722283     1.501292    -1.799759     1.473346    -0.597387    -0.546885     1.563305    -2.079193     1.882478
-    -3.280000     0.000000     0.250000    -0.615000     0.885750    -0.874735     0.506699     0.135598    -0.832060     1.307080    -1.341519     0.870007    -0.022482    -0.910553     1.579883    -1.710067     1.211939    -0.229761    -0.899102     1.761172    -2.019501     1.545274
-    -3.253333     0.000000     0.250000    -0.610000     0.865333    -0.828877     0.435178     0.215973    -0.888301     1.301355    -1.249837     0.700066     0.179108    -1.068300     1.616142    -1.579559     0.929601     0.122308    -1.192872     1.867974    -1.863833     1.145331
-    -3.226667     0.000000     0.250000    -0.605000     0.845083    -0.783968     0.366548     0.290262    -0.934952     1.284403    -1.149861     0.531055     0.365239    -1.195370     1.613209    -1.415425     0.636669     0.448388    -1.422467     1.887647    -1.628505     0.709465
-    -3.200000     0.000000     0.250000    -0.600000     0.825000    -0.740000     0.300750     0.358680    -0.972587     1.257372    -1.043372     0.365059     0.534409    -1.292168     1.574670    -1.224809     0.342537     0.740135    -1.585168     1.827193    -1.331484     0.263076
-    -3.173333     0.000000     0.250000    -0.595000     0.805083    -0.696965     0.237729     0.421442    -1.001763     1.221348    -0.932007     0.203885     0.685535    -1.359577     1.504416    -1.014655     0.055542     0.991235    -1.680921     1.695961    -0.991368    -0.170858
-    -3.146667     0.000000     0.250000    -0.590000     0.785333    -0.654856     0.177429     0.478757    -1.023015     1.177361    -0.817262     0.049082     0.817905    -1.398874     1.406535    -0.791582    -0.217099     1.197310    -1.711967     1.504976    -0.626525    -0.572512
-    -3.120000     0.000000     0.250000    -0.585000     0.765750    -0.613665     0.119795     0.530831    -1.036864     1.126381    -0.700504    -0.098038     0.931140    -1.411654     1.285203    -0.561786    -0.469317     1.355778    -1.682459     1.266301    -0.254374    -0.925683
-    -3.093333     0.000000     0.250000    -0.580000     0.746333    -0.573384     0.064771     0.577863    -1.043808     1.069324    -0.582972    -0.236383     1.025154    -1.399772     1.144604    -0.330963    -0.696189     1.465693    -1.598079     0.992482     0.109182    -1.218030
-    -3.066667     0.000000     0.250000    -0.575000     0.727083    -0.534005     0.012304     0.620053    -1.044332     1.007055    -0.465788    -0.365064     1.100120    -1.365274     0.988849    -0.104258    -0.893910     1.527560    -1.465674     0.696049     0.450178    -1.441121
-    -3.040000     0.000000     0.250000    -0.570000     0.708000    -0.495520    -0.037661     0.657593    -1.038899     0.940386    -0.349962    -0.483378     1.156430    -1.310351     0.821923     0.113773    -1.059743     1.543146    -1.292903     0.389095     0.756879    -1.590305
-    -3.013333     0.000000     0.250000    -0.565000     0.689083    -0.457922    -0.085176     0.690672    -1.027958     0.870078    -0.236398    -0.590794     1.194673    -1.237289     0.647627     0.319178    -1.191955     1.515286    -1.087923     0.082926     1.019950    -1.664455
-    -2.986667     0.000000     0.250000    -0.560000     0.670333    -0.421203    -0.130296     0.719476    -1.011941     0.796847    -0.125897    -0.686934     1.215600    -1.148426     0.469541     0.508617    -1.289740     1.447688    -0.859090    -0.212205     1.232513    -1.665615
-    -2.960000     0.000000     0.250000    -0.555000     0.651750    -0.385355    -0.173071     0.744186    -0.991262     0.721360    -0.019168    -0.771565     1.220098    -1.046117     0.290990     0.679358    -1.353133     1.344744    -0.614711    -0.487316     1.390123    -1.598560
-    -2.933333     0.000000     0.250000    -0.550000     0.633333    -0.350370    -0.213556     0.764981    -0.966321     0.644241     0.083169    -0.844581     1.209169    -0.932698     0.115022     0.829257    -1.382918     1.211349    -0.362815    -0.734826     1.490653    -1.470324
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-    -2.880000     0.000000     0.250000    -0.540000     0.597000    -0.282960    -0.287855     0.795514    -0.905171     0.487391     0.272609    -0.955912     1.145468    -0.681638    -0.218468     1.060764    -1.347982     0.874315     0.133873    -1.124192     1.522494    -1.066726
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-     0.346667     0.000000     0.250000     0.065000    -0.360917    -0.159652     0.420014     0.271665    -0.439003    -0.392004     0.421685     0.512712    -0.370540    -0.626469     0.288306     0.726554    -0.178465    -0.806956     0.045376     0.862520     0.105760    -0.889102
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-     0.426667     0.000000     0.250000     0.080000    -0.353667    -0.194690     0.395358     0.326406    -0.385815    -0.461221     0.329498     0.586666    -0.231035    -0.691527     0.096615     0.766125     0.065761    -0.802704    -0.246466     0.795796     0.434645    -0.742515
-     0.453333     0.000000     0.250000     0.085000    -0.350917    -0.206131     0.386082     0.343621    -0.366051    -0.481608     0.295821     0.605897    -0.181199    -0.703918     0.030096     0.765149     0.147382    -0.781639    -0.339301     0.748448     0.532512    -0.663961
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-     0.506667     0.000000     0.250000     0.095000    -0.344917    -0.228609     0.365992     0.376320    -0.323712    -0.517945     0.224763     0.635598    -0.078170    -0.714082    -0.103754     0.741716     0.305778    -0.711118    -0.510669     0.619775     0.700410    -0.470288
-     0.533333     0.000000     0.250000     0.100000    -0.341667    -0.239630     0.355194     0.391746    -0.301222    -0.533773     0.187640     0.645898    -0.025552    -0.711740    -0.170024     0.719406     0.380862    -0.662417    -0.586830     0.540292     0.767512    -0.358673
-     0.560000     0.000000     0.250000     0.105000    -0.338250    -0.250495     0.343907     0.406517    -0.277914    -0.547965     0.149634     0.653075     0.027407    -0.704423    -0.235148     0.690236     0.452112    -0.605440    -0.655190     0.452205     0.821725    -0.239868
-     0.586667     0.000000     0.250000     0.110000    -0.334667    -0.261197     0.332138     0.420606    -0.253835    -0.560470     0.110885     0.657078     0.080406    -0.692154    -0.298598     0.654439     0.518752    -0.540829    -0.714774     0.356808     0.862055    -0.116064
-     0.613333     0.000000     0.250000     0.115000    -0.330917    -0.271728     0.319900     0.433986    -0.229036    -0.571239     0.071537     0.657867     0.133142    -0.674987    -0.359858     0.612308     0.580043    -0.469319    -0.764718     0.255515     0.887737     0.010440
-     0.640000     0.000000     0.250000     0.120000    -0.327000    -0.282080     0.307201     0.446631    -0.203569    -0.580230     0.031737     0.655421     0.185310    -0.653010    -0.418423     0.564196     0.635301    -0.391736    -0.804280     0.149840     0.898243     0.137275
-     0.666667     0.000000     0.250000     0.125000    -0.322917    -0.292245     0.294054     0.458514    -0.177488    -0.587405    -0.008365     0.649729     0.236607    -0.626341    -0.473803     0.510513     0.683895    -0.308983    -0.832851     0.041376     0.893296     0.262047
-     0.693333     0.000000     0.250000     0.130000    -0.318667    -0.302216     0.280469     0.469612    -0.150849    -0.592729    -0.048617     0.640797     0.286729    -0.595134    -0.525532     0.451722     0.725260    -0.222032    -0.849965    -0.068228     0.872876     0.382379
-     0.720000     0.000000     0.250000     0.135000    -0.314250    -0.311985     0.266459     0.479900    -0.123707    -0.596172    -0.088865     0.628645     0.335379    -0.559570    -0.573166     0.388338     0.758901    -0.131916    -0.855306    -0.177291     0.837226     0.495955
-     0.746667     0.000000     0.250000     0.140000    -0.309667    -0.321544     0.252035     0.489355    -0.096124    -0.597712    -0.128953     0.613308     0.382265    -0.519864    -0.616290     0.320923     0.784400    -0.039713    -0.848715    -0.284124     0.786846     0.600564
-     0.773333     0.000000     0.250000     0.145000    -0.304917    -0.330885     0.237211     0.497955    -0.068158    -0.597329    -0.168725     0.594834     0.427100    -0.476258    -0.654517     0.250079     0.801419     0.053460    -0.830191    -0.387054     0.722495     0.694141
-     0.800000     0.000000     0.250000     0.150000    -0.300000    -0.340000     0.222000     0.505680    -0.039872    -0.595008    -0.208022     0.573288     0.469606    -0.429025    -0.687500     0.176450     0.809708     0.146466    -0.799897    -0.484451     0.645173     0.774809
-     0.826667     0.000000     0.250000     0.155000    -0.294917    -0.348882     0.206416     0.512509    -0.011328    -0.590741    -0.246690     0.548749     0.509516    -0.378463    -0.714925     0.100708     0.809103     0.238155    -0.758159    -0.574753     0.556115     0.840913
-     0.853333     0.000000     0.250000     0.160000    -0.289667    -0.357523     0.190472     0.518423     0.017409    -0.584525    -0.284569     0.521310     0.546573    -0.324897    -0.736520     0.023554     0.799537     0.327382    -0.705460    -0.656489     0.456770     0.891058
-     0.880000     0.000000     0.250000     0.165000    -0.284250    -0.365915     0.174185     0.523403     0.046274    -0.576361    -0.321506     0.491079     0.580535    -0.268676    -0.752056    -0.054289     0.781035     0.413018    -0.642442    -0.728302     0.348779     0.924135
-     0.906667     0.000000     0.250000     0.170000    -0.278667    -0.374050     0.157568     0.527434     0.075200    -0.566256    -0.357347     0.458177     0.611173    -0.210170    -0.761351    -0.132084     0.753717     0.493964    -0.569896    -0.788972     0.233954     0.939348
-     0.933333     0.000000     0.250000     0.175000    -0.272917    -0.381921     0.140637     0.530499     0.104120    -0.554225    -0.391938     0.422739     0.638274    -0.149770    -0.764269    -0.209086     0.717801     0.569165    -0.488753    -0.837438     0.114246     0.936232
-     0.960000     0.000000     0.250000     0.180000    -0.267000    -0.389520     0.123409     0.532584     0.132966    -0.540285    -0.425132     0.384916     0.661643    -0.087884    -0.760722    -0.284547     0.673599     0.637622    -0.400076    -0.872814    -0.008285     0.914670
-     0.986667     0.000000     0.250000     0.185000    -0.260917    -0.396839     0.105900     0.533675     0.161669    -0.524461    -0.456783     0.344869     0.681103    -0.024936    -0.750676    -0.357723     0.621517     0.698406    -0.305047    -0.894405    -0.131502     0.874897
-     1.013333     0.000000     0.250000     0.190000    -0.254667    -0.403870     0.088128     0.533760     0.190159    -0.506782    -0.486747     0.302772     0.696496     0.038636    -0.734147    -0.427882     0.562050     0.750671    -0.204952    -0.901725    -0.253227     0.817506
-     1.040000     0.000000     0.250000     0.195000    -0.248250    -0.410605     0.070109     0.532828     0.218366    -0.487285    -0.514887     0.258812     0.707687     0.102384    -0.711203    -0.494310     0.495782     0.793664    -0.101166    -0.894504    -0.371276     0.743439
-     1.066667     0.000000     0.250000     0.200000    -0.241667    -0.417037     0.051861     0.530870     0.246220    -0.466011    -0.541070     0.213187     0.714562     0.165855    -0.681968    -0.556318     0.423380     0.826735     0.004863    -0.872697    -0.483500     0.653976
-     1.093333     0.000000     0.250000     0.205000    -0.234917    -0.423158     0.033404     0.527876     0.273649    -0.443007    -0.565168     0.166107     0.717031     0.228586    -0.646616    -0.613249     0.345587     0.849350     0.111635    -0.836490    -0.587821     0.550718
-     1.120000     0.000000     0.250000     0.210000    -0.228000    -0.428960     0.014755     0.523841     0.300583    -0.418326    -0.587059     0.117789     0.715026     0.290117    -0.605376    -0.664484     0.263217     0.861097     0.217616    -0.786301    -0.682265     0.435562
-     1.146667     0.000000     0.250000     0.215000    -0.220917    -0.434435    -0.004065     0.518759     0.326949    -0.392027    -0.606628     0.068463     0.708505     0.349987    -0.558528    -0.709447     0.177146     0.861693     0.321258    -0.722775    -0.765008     0.310669
-     1.173333     0.000000     0.250000     0.220000    -0.213667    -0.439576    -0.023037     0.512625     0.352678    -0.364174    -0.623765     0.018365     0.697454     0.407737    -0.506403    -0.747617     0.088308     0.850993     0.421023    -0.646786    -0.834402     0.178430
-     1.200000     0.000000     0.250000     0.225000    -0.206250    -0.444375    -0.042141     0.505437     0.377698    -0.334836    -0.638369    -0.032260     0.681882     0.462918    -0.449382    -0.778527    -0.002319     0.828991     0.515402    -0.559419    -0.889010     0.041419
-     1.226667     0.000000     0.250000     0.230000    -0.198667    -0.448824    -0.061355     0.497194     0.401939    -0.304091    -0.650347    -0.083161     0.661826     0.515092    -0.387892    -0.801772    -0.093717     0.795827     0.602935    -0.461964    -0.927640    -0.097647
-     1.253333     0.000000     0.250000     0.235000    -0.190917    -0.452915    -0.080659     0.487897     0.425330    -0.272018    -0.659614    -0.134081     0.637351     0.563831    -0.322407    -0.817015    -0.184846     0.751785     0.682240    -0.355896    -0.949365    -0.235965
-     1.280000     0.000000     0.250000     0.240000    -0.183000    -0.456640    -0.100031     0.477546     0.447801    -0.238703    -0.666095    -0.184758     0.608547     0.608727    -0.253441    -0.823993    -0.274646     0.697294     0.752025    -0.242859    -0.953552    -0.370692
-     1.306667     0.000000     0.250000     0.245000    -0.174917    -0.459992    -0.119448     0.466147     0.469285    -0.204240    -0.669722    -0.234927     0.575534     0.649391    -0.181549    -0.822518    -0.362054     0.632926     0.811116    -0.124641    -0.939873    -0.499008
-     1.333333     0.000000     0.250000     0.250000    -0.166667    -0.462963    -0.138889     0.453704     0.489712    -0.168724    -0.670439    -0.284319     0.538460     0.685456    -0.107320    -0.812482    -0.446014     0.559394     0.858473    -0.003151    -0.908325    -0.618168
-     1.360000     0.000000     0.250000     0.255000    -0.158250    -0.465545    -0.158329     0.440224     0.509016    -0.132258    -0.668199    -0.332665     0.497497     0.716582    -0.031376    -0.793860    -0.525487     0.477541     0.893206     0.119612    -0.859233    -0.725562
-     1.386667     0.000000     0.250000     0.260000    -0.149667    -0.467730    -0.177746     0.425715     0.527130    -0.094949    -0.662967    -0.379695     0.452846     0.742457     0.045636    -0.766712    -0.599468     0.388341     0.914598     0.241587    -0.793255    -0.818767
-     1.413333     0.000000     0.250000     0.265000    -0.140917    -0.469511    -0.197116     0.410189     0.543991    -0.056909    -0.654719    -0.425140     0.404737     0.762803     0.123043    -0.731186    -0.666990     0.292880     0.922114     0.360684    -0.711379    -0.895604
-     1.440000     0.000000     0.250000     0.270000    -0.132000    -0.470880    -0.216413     0.393657     0.559534    -0.018253    -0.643440    -0.468733     0.353422     0.777375     0.200158    -0.687516    -0.727146     0.192355     0.915416     0.474815    -0.614909    -0.954190
-     1.466667     0.000000     0.250000     0.275000    -0.122917    -0.471829    -0.235613     0.376133     0.573699     0.020897    -0.629129    -0.510211     0.299180     0.785965     0.276279    -0.636027    -0.779090     0.088051     0.894372     0.581933    -0.505455    -0.992982
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-     1.520000     0.000000     0.250000     0.285000    -0.104250    -0.472435    -0.273619     0.338176     0.597654     0.100174    -0.591470    -0.585796     0.183153     0.784573     0.422705    -0.511313    -0.855374    -0.126354     0.809806     0.767340    -0.255417    -1.006951
-     1.546667     0.000000     0.250000     0.290000    -0.094667    -0.472077    -0.292374     0.317780     0.607332     0.140041    -0.568181    -0.619405     0.122043     0.774384     0.491597    -0.439162    -0.878459    -0.233546     0.747109     0.842042    -0.119348    -0.981084
-     1.573333     0.000000     0.250000     0.295000    -0.084917    -0.471268    -0.310926     0.296467     0.615403     0.179878    -0.541980    -0.649909     0.059354     0.757805     0.556679    -0.361334    -0.890843    -0.338734     0.671723     0.902623     0.020746    -0.933380
-     1.600000     0.000000     0.250000     0.300000    -0.075000    -0.470000    -0.329250     0.274260     0.621817     0.219546    -0.512930    -0.677081    -0.004525     0.734849     0.617276    -0.278562    -0.892176    -0.440399     0.584607     0.947747     0.162173    -0.864476
-     1.626667     0.000000     0.250000     0.305000    -0.064917    -0.468265    -0.347317     0.251186     0.626525     0.258903    -0.481106    -0.700708    -0.069189     0.705578     0.672735    -0.191650    -0.882231    -0.537039     0.486929     0.976313     0.302145    -0.775486
-     1.653333     0.000000     0.250000     0.310000    -0.054667    -0.466056    -0.365099     0.227271     0.629483     0.297804    -0.446597    -0.720590    -0.134215     0.670104     0.722434    -0.101468    -0.860912    -0.627178     0.380051     0.987486     0.437833    -0.667992
-     1.680000     0.000000     0.250000     0.315000    -0.044250    -0.463365    -0.382567     0.202546     0.630645     0.336100    -0.409507    -0.736540    -0.199171     0.628590     0.765785    -0.008943    -0.828264    -0.709394     0.265518     0.980718     0.566418    -0.544023
-     1.706667     0.000000     0.250000     0.320000    -0.033667    -0.460184    -0.399693     0.177042     0.629974     0.373643    -0.369951    -0.748389    -0.263610     0.581252     0.802246     0.084949    -0.784470    -0.782341     0.145040     0.955768     0.685147    -0.406027
-     1.733333     0.000000     0.250000     0.325000    -0.022917    -0.456505    -0.416446     0.150794     0.627432     0.410280    -0.328062    -0.755982    -0.327076     0.528357     0.831322     0.179190    -0.729858    -0.844764     0.020466     0.912715     0.791389    -0.256833
-     1.760000     0.000000     0.250000     0.330000    -0.012000    -0.452320    -0.432797     0.123837     0.622987     0.445860    -0.283981    -0.759187    -0.389110     0.470223     0.852574     0.272727    -0.664901    -0.895525    -0.106232     0.851970     0.882693    -0.099599
-     1.786667     0.000000     0.250000     0.335000    -0.000917    -0.447622    -0.448714     0.096210     0.616610     0.480230    -0.237868    -0.757889    -0.449245     0.407221     0.865624     0.364487    -0.590216    -0.933622    -0.232994     0.774277     0.956839     0.062242
-     1.813333     0.000000     0.250000     0.340000     0.010333    -0.442403    -0.464168     0.067954     0.608275     0.513234    -0.189893    -0.751995    -0.507016     0.339768     0.870160     0.453385    -0.506564    -0.958205    -0.357697     0.680719     1.011899     0.225052
-     1.840000     0.000000     0.250000     0.345000     0.021750    -0.436655    -0.479125     0.039111     0.597960     0.544720    -0.140242    -0.741435    -0.561960     0.268335     0.865944     0.538334    -0.414842    -0.968599    -0.478189     0.572702     1.046277     0.385061
-     1.866667     0.000000     0.250000     0.350000     0.033333    -0.430370    -0.493556     0.009727     0.585650     0.574533    -0.089111    -0.726161    -0.613616     0.193436     0.852813     0.618257    -0.316079    -0.964315    -0.592319     0.451949     1.058762     0.538447
-     1.893333     0.000000     0.250000     0.355000     0.045083    -0.423541    -0.507426    -0.020150     0.571332     0.602522    -0.036712    -0.706153    -0.661534     0.115631     0.830687     0.692103    -0.211431    -0.945070    -0.697979     0.320475     1.048566     0.681422
-     1.920000     0.000000     0.250000     0.360000     0.057000    -0.416160    -0.520703    -0.050470     0.554998     0.628535     0.016733    -0.681416    -0.705274     0.035524     0.799571     0.758854    -0.102166    -0.910792    -0.793133     0.180566     1.015355     0.810322
-     1.946667     0.000000     0.250000     0.365000     0.069083    -0.408219    -0.533354    -0.081182     0.536645     0.652422     0.070988    -0.651980    -0.744411    -0.046244     0.759559     0.817540     0.010345    -0.861638    -0.875860     0.034745     0.959277     0.921694
-     1.973333     0.000000     0.250000     0.370000     0.081333    -0.399710    -0.545344    -0.112229     0.516275     0.674038     0.125807    -0.617905    -0.778538    -0.128995     0.710838     0.867253     0.124638    -0.797994    -0.944387    -0.114266     0.880979     1.012387
-     2.000000     0.000000     0.250000     0.375000     0.093750    -0.390625    -0.556641    -0.143555     0.493896     0.693237     0.180931    -0.579281    -0.807269    -0.212020     0.653687     0.907158     0.239178    -0.720485    -0.997127    -0.263588     0.781613     1.079643
-     2.026667     0.000000     0.250000     0.380000     0.106333    -0.380957    -0.567208    -0.175099     0.469522     0.709880     0.236092    -0.536225    -0.830245    -0.294583     0.588483     0.936508     0.352371    -0.629971    -1.032714    -0.410234     0.662836     1.121174
-     2.053333     0.000000     0.250000     0.385000     0.119083    -0.370698    -0.577010    -0.206799     0.443172     0.723831     0.291011    -0.488887    -0.847132    -0.375924     0.515697     0.954654     0.462582    -0.527549    -1.050036    -0.551163     0.526792     1.135244
-     2.080000     0.000000     0.250000     0.390000     0.132000    -0.359840    -0.586013    -0.238591     0.414869     0.734958     0.345401    -0.437447    -0.857633    -0.455266     0.435898     0.961056     0.568161    -0.414542    -1.048268    -0.683336     0.376095     1.120733
-     2.106667     0.000000     0.250000     0.395000     0.145083    -0.348375    -0.594179    -0.270405     0.384647     0.743136     0.398965    -0.382116    -0.861482    -0.531820     0.349747     0.955299     0.667457    -0.292496    -1.026897    -0.803776     0.213784     1.077192
-     2.133333     0.000000     0.250000     0.400000     0.158333    -0.336296    -0.601472    -0.302172     0.352541     0.748244     0.451400    -0.323138    -0.858455    -0.604793     0.258001     0.937101     0.758844    -0.163159    -0.985748    -0.909632     0.043285     1.004893
-     2.160000     0.000000     0.250000     0.405000     0.171750    -0.323595    -0.607855    -0.333818     0.318597     0.750169     0.502397    -0.260789    -0.848371    -0.673391     0.161503     0.906323     0.840748    -0.028470    -0.925003    -0.998241    -0.131655     0.904850
-     2.186667     0.000000     0.250000     0.410000     0.185333    -0.310264    -0.613291    -0.365268     0.282866     0.748807     0.551640    -0.195375    -0.831094    -0.736829     0.061185     0.862977     0.911663     0.109468    -0.845217    -1.067191    -0.307033     0.778836
-     2.213333     0.000000     0.250000     0.415000     0.199083    -0.296295    -0.617741    -0.396443     0.245407     0.744060     0.598808    -0.127237    -0.806538    -0.794336    -0.041944     0.807236     0.970186     0.248410    -0.747325    -1.114386    -0.478668     0.629372
-     2.240000     0.000000     0.250000     0.420000     0.213000    -0.281680    -0.621167    -0.427261     0.206284     0.735840     0.643580    -0.056745    -0.774670    -0.845164    -0.146799     0.739438     1.015033     0.385997    -0.632646    -1.138107    -0.642294     0.459706
-     2.266667     0.000000     0.250000     0.425000     0.227083    -0.266412    -0.623530    -0.457639     0.165572     0.724068     0.685630     0.015697    -0.735514    -0.888596    -0.252230     0.660094     1.045071     0.519794    -0.502879    -1.137062    -0.793651     0.273767
-     2.293333     0.000000     0.250000     0.430000     0.241333    -0.250483    -0.624790    -0.487489     0.123352     0.708677     0.724633     0.089656    -0.689151    -0.923952    -0.357029     0.569886     1.059339     0.647321    -0.360091    -1.110447    -0.928586     0.076092
-     2.320000     0.000000     0.250000     0.435000     0.255750    -0.233885    -0.624907    -0.516720     0.079714     0.689610     0.760266     0.164670    -0.635724    -0.950601    -0.459941     0.469672     1.057071     0.766093    -0.206700    -1.057981    -1.043165    -0.128252
-     2.346667     0.000000     0.250000     0.440000     0.270333    -0.216610    -0.623842    -0.545240     0.034755     0.666824     0.792207     0.240248    -0.575443    -0.967965    -0.559672     0.360485     1.037724     0.873665    -0.045446    -0.979949    -1.133775    -0.333778
-     2.373333     0.000000     0.250000     0.445000     0.285083    -0.198651    -0.621554    -0.572953    -0.011417     0.640287     0.820140     0.315871    -0.508579    -0.975533    -0.654906     0.243528     1.000992     0.967676     0.120639    -0.877229    -1.197236    -0.534708
-     2.400000     0.000000     0.250000     0.450000     0.300000    -0.180000    -0.618000    -0.599760    -0.058688     0.609984     0.843754     0.390995    -0.435476    -0.972864    -0.744314     0.120169     0.946833     1.045892     0.288282    -0.751303    -1.230904    -0.725110
-     2.426667     0.000000     0.250000     0.455000     0.315083    -0.160649    -0.613140    -0.625559    -0.106932     0.575912     0.862745     0.465051    -0.356545    -0.959600    -0.826571    -0.008064     0.875478     1.106257     0.454008    -0.604266    -1.232772    -0.899057
-     2.453333     0.000000     0.250000     0.460000     0.330333    -0.140590    -0.606930    -0.650244    -0.156016     0.538086     0.876823     0.537451    -0.272269    -0.935474    -0.900370    -0.139499     0.787452     1.146938     0.614209    -0.438815    -1.201565    -1.050796
-     2.480000     0.000000     0.250000     0.465000     0.345750    -0.119815    -0.599329    -0.673707    -0.205796     0.496537     0.885707     0.607585    -0.183202    -0.900317    -0.964440    -0.272330     0.683579     1.166378     0.765203    -0.258229    -1.136813    -1.174924
-     2.506667     0.000000     0.250000     0.470000     0.361333    -0.098317    -0.590294    -0.695838    -0.256117     0.451314     0.889132     0.674828    -0.089971    -0.854066    -1.017562    -0.404632     0.564993     1.163337     0.903308    -0.066325    -1.038927    -1.266573
-     2.533333     0.000000     0.250000     0.475000     0.377083    -0.076088    -0.579780    -0.716521    -0.306816     0.402487     0.886849     0.738542     0.006727    -0.796774    -1.058587    -0.534384     0.433139     1.136941     1.024918     0.132593    -0.909241    -1.321585
-     2.560000     0.000000     0.250000     0.480000     0.393000    -0.053120    -0.567743    -0.735638    -0.357718     0.350144     0.878629     0.798076     0.106122    -0.728618    -1.086456    -0.659486     0.289770     1.086721     1.126591     0.333803    -0.750043    -1.336691
-     2.586667     0.000000     0.250000     0.485000     0.409083    -0.029405    -0.554139    -0.753069    -0.408637     0.294395     0.864265     0.852776     0.207378    -0.649901    -1.100220    -0.777788     0.136942     1.012656     1.205129     0.532251    -0.564581    -1.309671
-     2.613333     0.000000     0.250000     0.490000     0.425333    -0.004936    -0.538923    -0.768688    -0.459378     0.235372     0.843575     0.901984     0.309589    -0.561065    -1.099060    -0.887116    -0.023000     0.915202     1.257673     0.722655    -0.357044    -1.239505
-     2.640000     0.000000     0.250000     0.495000     0.441750     0.020295    -0.522049    -0.782370    -0.509731     0.173231     0.816405     0.945044     0.411786    -0.462692    -1.082304    -0.985305    -0.187441     0.795322     1.281788     0.899618    -0.132516    -1.126492
-     2.666667     0.000000     0.250000     0.500000     0.458333     0.046296    -0.503472    -0.793981    -0.559478     0.108153     0.782630     0.981309     0.512939    -0.355512    -1.049451    -1.070227    -0.353521     0.654503     1.275557     1.057761     0.103104    -0.972344
-     2.693333     0.000000     0.250000     0.505000     0.475083     0.073075    -0.483145    -0.803389    -0.608386     0.040344     0.742161     1.010141     0.611962    -0.240403    -1.000191    -1.139833    -0.518163     0.494770     1.237660     1.191862     0.343206    -0.780244
-     2.720000     0.000000     0.250000     0.510000     0.492000     0.100640    -0.461021    -0.810455    -0.656213    -0.029962     0.694945     1.030923     0.707718    -0.118396    -0.934423    -1.192189    -0.678116     0.318689     1.167460     1.297008     0.580610    -0.554862
-     2.746667     0.000000     0.250000     0.515000     0.509083     0.128998    -0.437052    -0.815038    -0.702701    -0.102502     0.640971     1.043061     0.799027     0.009324    -0.852274    -1.225515    -0.829999     0.129356     1.065074     1.368757     0.807730    -0.302322
-     2.773333     0.000000     0.250000     0.520000     0.526333     0.158157    -0.411192    -0.816993    -0.747581    -0.176986     0.580270     1.045994     0.884670     0.141420    -0.754120    -1.238231    -0.970350    -0.069624     0.931434     1.403296     1.016776    -0.030121
-     2.800000     0.000000     0.250000     0.525000     0.543750     0.188125    -0.383391    -0.816172    -0.790571    -0.253089     0.512922     1.039195     0.963403     0.276404    -0.640598    -1.228996    -1.095689    -0.274168     0.768340     1.397609     1.199979     0.253013
-     2.826667     0.000000     0.250000     0.530000     0.561333     0.218910    -0.353600    -0.812422    -0.831375    -0.330457     0.439061     1.022188     1.033960     0.412640    -0.512626    -1.196758    -1.202584    -0.479765     0.578488     1.349630     1.349836     0.537310
-     2.853333     0.000000     0.250000     0.535000     0.579083     0.250519    -0.321772    -0.805589    -0.869683    -0.408699     0.358874     0.994547     1.095071     0.548354    -0.371412    -1.140796    -1.287720    -0.681537     0.365492     1.258398     1.459388     0.812222
-     2.880000     0.000000     0.250000     0.540000     0.597000     0.282960    -0.287855    -0.795514    -0.905171    -0.487391     0.272609     0.955912     1.145468     0.681638    -0.218468    -1.060764    -1.347982    -0.874315     0.133873     1.124192     1.522494     1.066726
-     2.906667     0.000000     0.250000     0.545000     0.615083     0.316241    -0.251800    -0.782033    -0.937502    -0.566072     0.180580     0.905992     1.183906     0.810464    -0.055612    -0.956739    -1.380535    -1.052736    -0.110969     0.948643     1.534126     1.289698
-     2.933333     0.000000     0.250000     0.550000     0.633333     0.350370    -0.213556    -0.764981    -0.966321    -0.644241     0.083169     0.844581     1.209169     0.932698     0.115022    -0.829257    -1.382918    -1.211349    -0.362815     0.734826     1.490653     1.470324
-     2.960000     0.000000     0.250000     0.555000     0.651750     0.385355    -0.173071    -0.744186    -0.991262    -0.721360    -0.019168     0.771565     1.220098     1.046117     0.290990    -0.679358    -1.353133    -1.344744    -0.614711     0.487316     1.390123     1.598560
-     2.986667     0.000000     0.250000     0.560000     0.670333     0.421203    -0.130296    -0.719476    -1.011941    -0.796847    -0.125897     0.686934     1.215600     1.148426     0.469541    -0.508617    -1.289740    -1.447688    -0.859090     0.212205     1.232513     1.665615
-     3.013333     0.000000     0.250000     0.565000     0.689083     0.457922    -0.085176    -0.690672    -1.027958    -0.870078    -0.236398     0.590794     1.194673     1.237289     0.647627    -0.319178    -1.191955    -1.515286    -1.087923    -0.082926     1.019950     1.664455
-     3.040000     0.000000     0.250000     0.570000     0.708000     0.495520    -0.037661    -0.657593    -1.038899    -0.940386    -0.349962     0.483378     1.156430     1.310351     0.821923    -0.113773    -1.059743    -1.543146    -1.292903    -0.389095     0.756879     1.590305
-     3.066667     0.000000     0.250000     0.575000     0.727083     0.534005     0.012304    -0.620053    -1.044332    -1.007055    -0.465788     0.365064     1.100120     1.365274     0.988849     0.104258    -0.893910    -1.527560    -1.465674    -0.696049     0.450178     1.441121
-     3.093333     0.000000     0.250000     0.580000     0.746333     0.573384     0.064771    -0.577863    -1.043808    -1.069324    -0.582972     0.236383     1.025154     1.399772     1.144604     0.330963    -0.696189    -1.465693    -1.598079    -0.992482     0.109182     1.218030
-     3.120000     0.000000     0.250000     0.585000     0.765750     0.613665     0.119795    -0.530831    -1.036864    -1.126381    -0.700504     0.098038     0.931140     1.411654     1.285203     0.561786    -0.469317    -1.355778    -1.682459    -1.266301    -0.254374     0.925683
-     3.146667     0.000000     0.250000     0.590000     0.785333     0.654856     0.177429    -0.478757    -1.023015    -1.177361    -0.817262    -0.049082     0.817905     1.398874     1.406535     0.791582    -0.217099    -1.197310    -1.711967    -1.504976    -0.626525     0.572512
-     3.173333     0.000000     0.250000     0.595000     0.805083     0.696965     0.237729    -0.421442    -1.001763    -1.221348    -0.932007    -0.203885     0.685535     1.359577     1.504416     1.014655     0.055542    -0.991235    -1.680921    -1.695961    -0.991368     0.170858
-     3.200000     0.000000     0.250000     0.600000     0.825000     0.740000     0.300750    -0.358680    -0.972587    -1.257372    -1.043372    -0.365059     0.534409     1.292168     1.574670     1.224809     0.342537    -0.740135    -1.585168    -1.827193    -1.331484    -0.263076
-     3.226667     0.000000     0.250000     0.605000     0.845083     0.783968     0.366548    -0.290262    -0.934952    -1.284403    -1.149861    -0.531055     0.365239     1.195370     1.613209     1.415425     0.636669    -0.448388    -1.422467    -1.887647    -1.628505    -0.709465
-     3.253333     0.000000     0.250000     0.610000     0.865333     0.828877     0.435178    -0.215973    -0.888301    -1.301355    -1.249837    -0.700066     0.179108     1.068300     1.616142     1.579559     0.929601    -0.122308    -1.192872    -1.867974    -1.863833    -1.145331
-     3.280000     0.000000     0.250000     0.615000     0.885750     0.874735     0.506699    -0.135598    -0.832060    -1.307080    -1.341519    -0.870007    -0.022482     0.910553     1.579883     1.710067     1.211939     0.229761    -0.899102    -1.761172    -2.019501    -1.545274
-     3.306667     0.000000     0.250000     0.620000     0.906333     0.921550     0.581166    -0.048913    -0.765635    -1.300367    -1.422973    -1.038498    -0.237563     0.722283     1.501292     1.799759     1.473346     0.597387    -0.546885    -1.563305    -2.079193    -1.882478
-     3.333333     0.000000     0.250000     0.625000     0.927083     0.969329     0.658637     0.044307    -0.688411    -1.279942    -1.492102    -1.202836    -0.463651     0.504308     1.377824     1.841593     1.702702     0.968064    -0.145260    -1.274230    -2.029379    -2.130011
-     3.360000     0.000000     0.250000     0.630000     0.948000     1.018080     0.739171     0.144292    -0.599754    -1.244463    -1.546643    -1.359977    -0.697692     0.258210     1.207701     1.828902     1.888323     1.327301     0.293205    -0.898305    -1.860568    -2.262426
-     3.386667     0.000000     0.250000     0.635000     0.969083     1.067811     0.822826     0.251278    -0.499009    -1.192520    -1.584156    -1.506511    -0.936004    -0.013545     0.990113     1.755662     2.018262     1.658804     0.752282    -0.445049    -1.568626    -2.257634
-     3.413333     0.000000     0.250000     0.640000     0.990333     1.118530     0.909662     0.365502    -0.385500    -1.122630    -1.602016    -1.638634    -1.174216    -0.307484     0.725428     1.616819     2.080676     1.944780     1.212095     0.070306    -1.156112    -2.099028
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+       2.3200       0.0000       0.2500       0.4350       0.2558      -0.2339      -0.6249      -0.5167       0.0797       0.6896       0.7603       0.1647      -0.6357      -0.9506      -0.4599       0.4697       1.0571       0.7661      -0.2067      -1.0580      -1.0432      -0.1283
+       2.3467       0.0000       0.2500       0.4400       0.2703      -0.2166      -0.6238      -0.5452       0.0348       0.6668       0.7922       0.2402      -0.5754      -0.9680      -0.5597       0.3605       1.0377       0.8737      -0.0454      -0.9799      -1.1338      -0.3338
+       2.3733       0.0000       0.2500       0.4450       0.2851      -0.1987      -0.6216      -0.5730      -0.0114       0.6403       0.8201       0.3159      -0.5086      -0.9755      -0.6549       0.2435       1.0010       0.9677       0.1206      -0.8772      -1.1972      -0.5347
+       2.4000       0.0000       0.2500       0.4500       0.3000      -0.1800      -0.6180      -0.5998      -0.0587       0.6100       0.8438       0.3910      -0.4355      -0.9729      -0.7443       0.1202       0.9468       1.0459       0.2883      -0.7513      -1.2309      -0.7251
+       2.4267       0.0000       0.2500       0.4550       0.3151      -0.1606      -0.6131      -0.6256      -0.1069       0.5759       0.8627       0.4651      -0.3565      -0.9596      -0.8266      -0.0081       0.8755       1.1063       0.4540      -0.6043      -1.2328      -0.8991
+       2.4533       0.0000       0.2500       0.4600       0.3303      -0.1406      -0.6069      -0.6502      -0.1560       0.5381       0.8768       0.5375      -0.2723      -0.9355      -0.9004      -0.1395       0.7875       1.1469       0.6142      -0.4388      -1.2016      -1.0508
+       2.4800       0.0000       0.2500       0.4650       0.3458      -0.1198      -0.5993      -0.6737      -0.2058       0.4965       0.8857       0.6076      -0.1832      -0.9003      -0.9644      -0.2723       0.6836       1.1664       0.7652      -0.2582      -1.1368      -1.1749
+       2.5067       0.0000       0.2500       0.4700       0.3613      -0.0983      -0.5903      -0.6958      -0.2561       0.4513       0.8891       0.6748      -0.0900      -0.8541      -1.0176      -0.4046       0.5650       1.1633       0.9033      -0.0663      -1.0389      -1.2666
+       2.5333       0.0000       0.2500       0.4750       0.3771      -0.0761      -0.5798      -0.7165      -0.3068       0.4025       0.8868       0.7385       0.0067      -0.7968      -1.0586      -0.5344       0.4331       1.1369       1.0249       0.1326      -0.9092      -1.3216
+       2.5600       0.0000       0.2500       0.4800       0.3930      -0.0531      -0.5677      -0.7356      -0.3577       0.3501       0.8786       0.7981       0.1061      -0.7286      -1.0865      -0.6595       0.2898       1.0867       1.1266       0.3338      -0.7500      -1.3367
+       2.5867       0.0000       0.2500       0.4850       0.4091      -0.0294      -0.5541      -0.7531      -0.4086       0.2944       0.8643       0.8528       0.2074      -0.6499      -1.1002      -0.7778       0.1369       1.0127       1.2051       0.5323      -0.5646      -1.3097
+       2.6133       0.0000       0.2500       0.4900       0.4253      -0.0049      -0.5389      -0.7687      -0.4594       0.2354       0.8436       0.9020       0.3096      -0.5611      -1.0991      -0.8871      -0.0230       0.9152       1.2577       0.7227      -0.3570      -1.2395
+       2.6400       0.0000       0.2500       0.4950       0.4418       0.0203      -0.5220      -0.7824      -0.5097       0.1732       0.8164       0.9450       0.4118      -0.4627      -1.0823      -0.9853      -0.1874       0.7953       1.2818       0.8996      -0.1325      -1.1265
+       2.6667       0.0000       0.2500       0.5000       0.4583       0.0463      -0.5035      -0.7940      -0.5595       0.1082       0.7826       0.9813       0.5129      -0.3555      -1.0495      -1.0702      -0.3535       0.6545       1.2756       1.0578       0.1031      -0.9723
+       2.6933       0.0000       0.2500       0.5050       0.4751       0.0731      -0.4831      -0.8034      -0.6084       0.0403       0.7422       1.0101       0.6120      -0.2404      -1.0002      -1.1398      -0.5182       0.4948       1.2377       1.1919       0.3432      -0.7802
+       2.7200       0.0000       0.2500       0.5100       0.4920       0.1006      -0.4610      -0.8105      -0.6562      -0.0300       0.6949       1.0309       0.7077      -0.1184      -0.9344      -1.1922      -0.6781       0.3187       1.1675       1.2970       0.5806      -0.5549
+       2.7467       0.0000       0.2500       0.5150       0.5091       0.1290      -0.4371      -0.8150      -0.7027      -0.1025       0.6410       1.0431       0.7990       0.0093      -0.8523      -1.2255      -0.8300       0.1294       1.0651       1.3688       0.8077      -0.3023
+       2.7733       0.0000       0.2500       0.5200       0.5263       0.1582      -0.4112      -0.8170      -0.7476      -0.1770       0.5803       1.0460       0.8847       0.1414      -0.7541      -1.2382      -0.9703      -0.0696       0.9314       1.4033       1.0168      -0.0301
+       2.8000       0.0000       0.2500       0.5250       0.5438       0.1881      -0.3834      -0.8162      -0.7906      -0.2531       0.5129       1.0392       0.9634       0.2764      -0.6406      -1.2290      -1.0957      -0.2742       0.7683       1.3976       1.2000       0.2530
+       2.8267       0.0000       0.2500       0.5300       0.5613       0.2189      -0.3536      -0.8124      -0.8314      -0.3305       0.4391       1.0222       1.0340       0.4126      -0.5126      -1.1968      -1.2026      -0.4798       0.5785       1.3496       1.3498       0.5373
+       2.8533       0.0000       0.2500       0.5350       0.5791       0.2505      -0.3218      -0.8056      -0.8697      -0.4087       0.3589       0.9945       1.0951       0.5484      -0.3714      -1.1408      -1.2877      -0.6815       0.3655       1.2584       1.4594       0.8122
+       2.8800       0.0000       0.2500       0.5400       0.5970       0.2830      -0.2879      -0.7955      -0.9052      -0.4874       0.2726       0.9559       1.1455       0.6816      -0.2185      -1.0608      -1.3480      -0.8743       0.1339       1.1242       1.5225       1.0667
+       2.9067       0.0000       0.2500       0.5450       0.6151       0.3162      -0.2518      -0.7820      -0.9375      -0.5661       0.1806       0.9060       1.1839       0.8105      -0.0556      -0.9567      -1.3805      -1.0527      -0.1110       0.9486       1.5341       1.2897
+       2.9333       0.0000       0.2500       0.5500       0.6333       0.3504      -0.2136      -0.7650      -0.9663      -0.6442       0.0832       0.8446       1.2092       0.9327       0.1150      -0.8293      -1.3829      -1.2113      -0.3628       0.7348       1.4907       1.4703
+       2.9600       0.0000       0.2500       0.5550       0.6518       0.3854      -0.1731      -0.7442      -0.9913      -0.7214      -0.0192       0.7716       1.2201       1.0461       0.2910      -0.6794      -1.3531      -1.3447      -0.6147       0.4873       1.3901       1.5986
+       2.9867       0.0000       0.2500       0.5600       0.6703       0.4212      -0.1303      -0.7195      -1.0119      -0.7968      -0.1259       0.6869       1.2156       1.1484       0.4695      -0.5086      -1.2897      -1.4477      -0.8591       0.2122       1.2325       1.6656
+       3.0133       0.0000       0.2500       0.5650       0.6891       0.4579      -0.0852      -0.6907      -1.0280      -0.8701      -0.2364       0.5908       1.1947       1.2373       0.6476      -0.3192      -1.1920      -1.5153      -1.0879      -0.0829       1.0199       1.6645
+       3.0400       0.0000       0.2500       0.5700       0.7080       0.4955      -0.0377      -0.6576      -1.0389      -0.9404      -0.3500       0.4834       1.1564       1.3104       0.8219      -0.1138      -1.0597      -1.5431      -1.2929      -0.3891       0.7569       1.5903
+       3.0667       0.0000       0.2500       0.5750       0.7271       0.5340       0.0123      -0.6201      -1.0443      -1.0071      -0.4658       0.3651       1.1001       1.3653       0.9888       0.1043      -0.8939      -1.5276      -1.4657      -0.6960       0.4502       1.4411
+       3.0933       0.0000       0.2500       0.5800       0.7463       0.5734       0.0648      -0.5779      -1.0438      -1.0693      -0.5830       0.2364       1.0252       1.3998       1.1446       0.3310      -0.6962      -1.4657      -1.5981      -0.9925       0.1092       1.2180
+       3.1200       0.0000       0.2500       0.5850       0.7658       0.6137       0.1198      -0.5308      -1.0369      -1.1264      -0.7005       0.0980       0.9311       1.4117       1.2852       0.5618      -0.4693      -1.3558      -1.6825      -1.2663      -0.2544       0.9257
+       3.1467       0.0000       0.2500       0.5900       0.7853       0.6549       0.1774      -0.4788      -1.0230      -1.1774      -0.8173      -0.0491       0.8179       1.3989       1.4065       0.7916      -0.2171      -1.1973      -1.7120      -1.5050      -0.6265       0.5725
+       3.1733       0.0000       0.2500       0.5950       0.8051       0.6970       0.2377      -0.4214      -1.0018      -1.2213      -0.9320      -0.2039       0.6855       1.3596       1.5044       1.0147       0.0555      -0.9912      -1.6809      -1.6960      -0.9914       0.1709
+       3.2000       0.0000       0.2500       0.6000       0.8250       0.7400       0.3008      -0.3587      -0.9726      -1.2574      -1.0434      -0.3651       0.5344       1.2922       1.5747       1.2248       0.3425      -0.7401      -1.5852      -1.8272      -1.3315      -0.2631
+       3.2267       0.0000       0.2500       0.6050       0.8451       0.7840       0.3665      -0.2903      -0.9350      -1.2844      -1.1499      -0.5311       0.3652       1.1954       1.6132       1.4154       0.6367      -0.4484      -1.4225      -1.8876      -1.6285      -0.7095
+       3.2533       0.0000       0.2500       0.6100       0.8653       0.8289       0.4352      -0.2160      -0.8883      -1.3014      -1.2498      -0.7001       0.1791       1.0683       1.6161       1.5796       0.9296      -0.1223      -1.1929      -1.8680      -1.8638      -1.1453
+       3.2800       0.0000       0.2500       0.6150       0.8858       0.8747       0.5067      -0.1356      -0.8321      -1.3071      -1.3415      -0.8700      -0.0225       0.9106       1.5799       1.7101       1.2119       0.2298      -0.8991      -1.7612      -2.0195      -1.5453
+       3.3067       0.0000       0.2500       0.6200       0.9063       0.9215       0.5812      -0.0489      -0.7656      -1.3004      -1.4230      -1.0385      -0.2376       0.7223       1.5013       1.7998       1.4733       0.5974      -0.5469      -1.5633      -2.0792      -1.8825
+       3.3333       0.0000       0.2500       0.6250       0.9271       0.9693       0.6586       0.0443      -0.6884      -1.2799      -1.4921      -1.2028      -0.4637       0.5043       1.3778       1.8416       1.7027       0.9681      -0.1453      -1.2742      -2.0294      -2.1300
+       3.3600       0.0000       0.2500       0.6300       0.9480       1.0181       0.7392       0.1443      -0.5998      -1.2445      -1.5466      -1.3600      -0.6977       0.2582       1.2077       1.8289       1.8883       1.3273       0.2932      -0.8983      -1.8606      -2.2624
+       3.3867       0.0000       0.2500       0.6350       0.9691       1.0678       0.8228       0.2513      -0.4990      -1.1925      -1.5842      -1.5065      -0.9360      -0.0135       0.9901       1.7557       2.0183       1.6588       0.7523      -0.4450      -1.5686      -2.2576
+       3.4133       0.0000       0.2500       0.6400       0.9903       1.1185       0.9097       0.3655      -0.3855      -1.1226      -1.6020      -1.6386      -1.1742      -0.3075       0.7254       1.6168       2.0807       1.9448       1.2121       0.0703      -1.1561      -2.0990
+       3.4400       0.0000       0.2500       0.6450       1.0118       1.1702       0.9997       0.4872      -0.2585      -1.0332      -1.5974      -1.7521      -1.4072      -0.6190       0.4154       1.4087       2.0643       2.1664       1.6493       0.6264      -0.6336      -1.7778
+       3.4667       0.0000       0.2500       0.6500       1.0333       1.2230       1.0931       0.6166      -0.1174      -0.9227      -1.5673      -1.8423      -1.6290      -0.9421       0.0637       1.1292       1.9590       2.3043       2.0375       1.1957      -0.0206      -1.2953
+       3.4933       0.0000       0.2500       0.6550       1.0551       1.2767       1.1898       0.7541       0.0387      -0.7894      -1.5085      -1.9041      -1.8328      -1.2696      -0.3244       0.7788       1.7565       2.3395       2.3478       1.7443       0.6531      -0.6653
+       3.5200       0.0000       0.2500       0.6600       1.0770       1.3314       1.2900       0.8997       0.2105      -0.6314      -1.4175      -1.9318      -2.0107      -1.5923      -0.7410       0.3605       1.4511       2.2545       2.5501       2.2331       1.3477       0.0837
+       3.5467       0.0000       0.2500       0.6650       1.0991       1.3872       1.3936       1.0539       0.3987      -0.4469      -1.2906      -1.9192      -2.1539      -1.8996      -1.1755      -0.1190       1.0408       2.0342       2.6142       2.6184       2.0127       0.9070
+       3.5733       0.0000       0.2500       0.6700       1.1213       1.4440       1.5008       1.2168       0.6042      -0.2340      -1.1239      -1.8597      -2.2524      -2.1785      -1.6143      -0.6491       0.5285       1.6681       2.5119       2.8537       2.5888       1.7432
+       3.6000       0.0000       0.2500       0.6750       1.1438       1.5019       1.6116       1.3887       0.8278       0.0094      -0.9133      -1.7458      -2.2949      -2.4140      -2.0402      -1.2139      -0.0771       1.1514       2.2192       2.8929       3.0094       2.5143
+       3.6267       0.0000       0.2500       0.6800       1.1663       1.5608       1.7261       1.5700       1.0704       0.2854      -0.6544      -1.5696      -2.2687      -2.5887      -2.4319      -1.7917      -0.7593       0.4883       1.7199       2.6935       3.2044       3.1283
+       3.6533       0.0000       0.2500       0.6850       1.1891       1.6207       1.8443       1.7608       1.3329       0.5962      -0.3423      -1.3225      -2.1600      -2.6822      -2.7637      -2.3539      -1.4924      -0.3060       1.0091       2.2216       3.1057       3.4838
+       3.6800       0.0000       0.2500       0.6900       1.2120       1.6818       1.9662       1.9616       1.6161       0.9442       0.0279      -0.9950      -1.9530      -2.6715      -3.0045      -2.8640      -2.2388      -1.2018       0.0983       1.4587       2.6548       3.4779
+       3.7067       0.0000       0.2500       0.6950       1.2351       1.7439       2.0921       2.1724       1.9210       1.3318       0.4614      -0.5772      -1.6307      -2.5300      -3.1176      -3.2757      -2.9474      -2.1506      -0.9787       0.4100       1.8139       3.0187
+       3.7333       0.0000       0.2500       0.7000       1.2583       1.8070       2.2219       2.3938       2.2486       1.7614       0.9638      -0.0581      -1.1740      -2.2277      -3.0598      -3.5323      -3.5507      -3.0812      -2.1586      -0.8855       0.5797       2.0427
+       3.7600       0.0000       0.2500       0.7050       1.2818       1.8713       2.3556       2.6259       2.5998       2.2357       1.5411       0.5741      -0.5620      -1.7308      -2.7807      -3.5648      -3.9619      -3.8941      -3.3403      -2.3412      -0.9979       0.5390
+       3.7867       0.0000       0.2500       0.7100       1.3053       1.9367       2.4934       2.8690       2.9756       2.7574       2.1994       1.3318       0.2282      -1.0011      -2.2217      -3.2900      -4.0712      -4.4557      -4.3741      -3.8075      -2.7919      -1.4173
+       3.8133       0.0000       0.2500       0.7150       1.3291       2.0031       2.6354       3.1235       3.3772       3.3293       2.9454       2.2286       1.2217       0.0041      -1.3154      -2.6089      -3.7426      -4.5909      -5.0504      -5.0516      -4.5684      -3.6221
+       3.8400       0.0000       0.2500       0.7200       1.3530       2.0707       2.7815       3.3897       3.8054       3.9544       3.7859       3.2789       2.4459       1.3325       0.0153      -1.4045      -2.8093      -4.0756      -5.0847      -5.7345      -5.9489      -5.6861
+       3.8667       0.0000       0.2500       0.7250       1.3771       2.1394       2.9319       3.6678       4.2616       4.6357       4.7282       4.4983       3.9305       3.0372       1.8585       0.4605      -1.0692      -2.6273      -4.1020      -5.3820      -6.3644      -6.9630
+       3.8933       0.0000       0.2500       0.7300       1.4013       2.2093       3.0866       3.9583       4.7466       5.3763       5.7801       5.9033       5.7082       5.1772       4.3142       3.1460       1.7205       0.1052      -1.6169      -3.3515      -4.9988      -6.4591
+       3.9200       0.0000       0.2500       0.7350       1.4258       2.2802       3.2457       4.2614       5.2618       6.1796       6.9495       7.5115       7.8142       7.8177       7.4957       6.8376       5.8492       4.5531       2.9883       1.2083      -0.7202      -2.7207
+       3.9467       0.0000       0.2500       0.7400       1.4503       2.3523       3.4092       4.5775       5.8083       7.0490       8.2450       9.3418      10.2867      11.0308      11.5304      11.7492      11.6591      11.2417      10.4891       9.4043       8.0014       6.3058
+       3.9733       0.0000       0.2500       0.7450       1.4751       2.4256       3.5773       4.9069       6.3873       7.9879       9.6754      11.4142      13.1671      14.8958      16.5617      18.1264      19.5525      20.8044      21.8484      22.6540      23.1938      23.4447
+       4.0000       0.0000       0.2500       0.7500       1.5000       2.5000       3.7500       5.2500       7.0000       9.0000      11.2500      13.7500      16.5000      19.5000      22.7500      26.2500      30.0000      34.0000      38.2500      42.7500      47.5000      52.5000
diff --git a/regtest/ves/rt-bf-legendre/bf.values-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.values-outside.data.reference
index bba455e67b..900cf0a458 100644
--- a/regtest/ves/rt-bf-legendre/bf.values-outside.data.reference
+++ b/regtest/ves/rt-bf-legendre/bf.values-outside.data.reference
@@ -4,404 +4,404 @@
 #! SET max 4.0
 #! SET nbins  401
 #! SET periodic false
-     -5.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000
-     -4.97500      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000     -1.00000      1.00000
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-     -3.15000      1.00000     -0.78750      0.43023     -0.03968     -0.26799      0.41162     -0.37095      0.18970      0.04448     -0.23478      0.31127     -0.25452      0.09884      0.08526     -0.22126      0.25730     -0.18515      0.04087      0.11228     -0.21091      0.21721
-     -3.12500      1.00000     -0.78125      0.41553     -0.02022     -0.28400      0.41555     -0.35853      0.16399      0.07349     -0.25421      0.31121     -0.23306      0.06371      0.11942     -0.23909      0.24966     -0.15376     -0.00179      0.14794     -0.22337      0.19976
-     -3.10000      1.00000     -0.77500      0.40094     -0.00121     -0.29906      0.41816     -0.34492      0.13801      0.10125     -0.27090      0.30777     -0.20909      0.02846      0.15059     -0.25150      0.23629     -0.11902     -0.04334      0.17771     -0.22715      0.17445
-     -3.07500      1.00000     -0.76875      0.38646      0.01734     -0.31318      0.41949     -0.33023      0.11191      0.12765     -0.28483      0.30115     -0.18303     -0.00637      0.17837     -0.25853      0.21776     -0.08198     -0.08262      0.20092     -0.22252      0.14269
-     -3.05000      1.00000     -0.76250      0.37211      0.03544     -0.32638      0.41960     -0.31458      0.08581      0.15257     -0.29602      0.29155     -0.15529     -0.04030      0.20244     -0.26028      0.19474     -0.04370     -0.11861      0.21713     -0.21004      0.10603
-     -3.02500      1.00000     -0.75625      0.35787      0.05310     -0.33868      0.41855     -0.29806      0.05987      0.17592     -0.30451      0.27921     -0.12629     -0.07289      0.22258     -0.25695      0.16794     -0.00518     -0.15046      0.22614     -0.19049      0.06608
-     -3.00000      1.00000     -0.75000      0.34375      0.07031     -0.35010      0.41638     -0.28078      0.03418      0.19761     -0.31033      0.26437     -0.09642     -0.10374      0.23863     -0.24883      0.13808      0.03263     -0.17746      0.22798     -0.16485      0.02451
-     -2.97500      1.00000     -0.74375      0.32975      0.08709     -0.36066      0.41316     -0.26281      0.00887      0.21759     -0.31357      0.24728     -0.06605     -0.13252      0.25051     -0.23627      0.10593      0.06886     -0.19911      0.22292     -0.13424     -0.01709
-     -2.95000      1.00000     -0.73750      0.31586      0.10342     -0.37037      0.40893     -0.24427     -0.01596      0.23580     -0.31430      0.22819     -0.03556     -0.15891      0.25820     -0.21969      0.07225      0.10272     -0.21506      0.21138     -0.09984     -0.05722
-     -2.92500      1.00000     -0.73125      0.30209      0.11933     -0.37927      0.40375     -0.22522     -0.04021      0.25221     -0.31261      0.20735     -0.00527     -0.18268      0.26176     -0.19952      0.03776      0.13355     -0.22511      0.19395     -0.06293     -0.09453
-     -2.90000      1.00000     -0.72500      0.28844      0.13480     -0.38736      0.39766     -0.20576     -0.06381      0.26679     -0.30863      0.18502      0.02448     -0.20362      0.26130     -0.17627      0.00320      0.16076     -0.22926      0.17136     -0.02474     -0.12781
-     -2.87500      1.00000     -0.71875      0.27490      0.14986     -0.39467      0.39072     -0.18596     -0.08668      0.27952     -0.30245      0.16146      0.05341     -0.22158      0.25697     -0.15045     -0.03078      0.18390     -0.22762      0.14443      0.01349     -0.15611
-     -2.85000      1.00000     -0.71250      0.26148      0.16449     -0.40121      0.38296     -0.16590     -0.10873      0.29042     -0.29421      0.13691      0.08124     -0.23644      0.24898     -0.12257     -0.06354      0.20262     -0.22044      0.11404      0.05061     -0.17865
-     -2.82500      1.00000     -0.70625      0.24818      0.17870     -0.40700      0.37444     -0.14565     -0.12991      0.29947     -0.28403      0.11161      0.10773     -0.24813      0.23757     -0.09317     -0.09451      0.21668     -0.20810      0.08114      0.08556     -0.19491
-     -2.80000      1.00000     -0.70000      0.23500      0.19250     -0.41206      0.36520     -0.12529     -0.15016      0.30670     -0.27206      0.08581      0.13266     -0.25664      0.22302     -0.06277     -0.12320      0.22594     -0.19106      0.04666      0.11739     -0.20457
-     -2.77500      1.00000     -0.69375      0.22193      0.20589     -0.41641      0.35528     -0.10487     -0.16942      0.31214     -0.25843      0.05972      0.15584     -0.26196      0.20564     -0.03189     -0.14916      0.23039     -0.16988      0.01157      0.14531     -0.20757
-     -2.75000      1.00000     -0.68750      0.20898      0.21887     -0.42007      0.34474     -0.08446     -0.18766      0.31580     -0.24330      0.03358      0.17710     -0.26415      0.18576     -0.00102     -0.17202      0.23010     -0.14517     -0.02325      0.16865     -0.20402
-     -2.72500      1.00000     -0.68125      0.19615      0.23145     -0.42305      0.33360     -0.06411     -0.20483      0.31774     -0.22679      0.00760      0.19630     -0.26328      0.16372      0.02937     -0.19149      0.22521     -0.11760     -0.05692      0.18692     -0.19424
-     -2.70000      1.00000     -0.67500      0.18344      0.24363     -0.42537      0.32192     -0.04390     -0.22090      0.31799     -0.20908     -0.01805      0.21333     -0.25945      0.13987      0.05884     -0.20733      0.21598     -0.08787     -0.08865      0.19978     -0.17874
-     -2.67500      1.00000     -0.66875      0.17084      0.25542     -0.42705      0.30973     -0.02386     -0.23584      0.31660     -0.19029     -0.04315      0.22809     -0.25280      0.11457      0.08697     -0.21938      0.20272     -0.05668     -0.11775      0.20704     -0.15814
-     -2.65000      1.00000     -0.66250      0.15836      0.26681     -0.42810      0.29706     -0.00406     -0.24964      0.31364     -0.17059     -0.06755      0.24052     -0.24349      0.08820      0.11341     -0.22757      0.18579     -0.02475     -0.14359      0.20870     -0.13320
-     -2.62500      1.00000     -0.65625      0.14600      0.27782     -0.42855      0.28397      0.01547     -0.26226      0.30917     -0.15012     -0.09107      0.25057     -0.23169      0.06110      0.13781     -0.23187      0.16562      0.00724     -0.16567      0.20485     -0.10476
-     -2.60000      1.00000     -0.65000      0.13375      0.28844     -0.42841      0.27049      0.03467     -0.27371      0.30324     -0.12902     -0.11358      0.25823     -0.21760      0.03363      0.15990     -0.23232      0.14268      0.03863     -0.18358      0.19577     -0.07374
-     -2.57500      1.00000     -0.64375      0.12162      0.29868     -0.42769      0.25665      0.05351     -0.28396      0.29593     -0.10743     -0.13494      0.26349     -0.20142      0.00613      0.17942     -0.22903      0.11745      0.06879     -0.19703      0.18183     -0.04108
-     -2.55000      1.00000     -0.63750      0.10961      0.30854     -0.42642      0.24249      0.07194     -0.29302      0.28730     -0.08550     -0.15502      0.26639     -0.18339     -0.02106      0.19619     -0.22214      0.09045      0.09714     -0.20584      0.16351     -0.00772
-     -2.52500      1.00000     -0.63125      0.09771      0.31803     -0.42461      0.22804      0.08993     -0.30089      0.27744     -0.06335     -0.17372      0.26694     -0.16373     -0.04765      0.21004     -0.21187      0.06221      0.12317     -0.20994      0.14138      0.02541
-     -2.50000      1.00000     -0.62500      0.08594      0.32715     -0.42227      0.21334      0.10744     -0.30757      0.26642     -0.04113     -0.19094      0.26522     -0.14268     -0.07333      0.22087     -0.19845      0.03324      0.14644     -0.20937      0.11608      0.05742
-     -2.47500      1.00000     -0.61875      0.07428      0.33590     -0.41943      0.19841      0.12445     -0.31307      0.25432     -0.01895     -0.20661      0.26129     -0.12048     -0.09783      0.22861     -0.18217      0.00407      0.16657     -0.20425      0.08830      0.08749
-     -2.45000      1.00000     -0.61250      0.06273      0.34429     -0.41609      0.18330      0.14091     -0.31740      0.24122      0.00305     -0.22065      0.25524     -0.09737     -0.12091      0.23324     -0.16335     -0.02482      0.18324     -0.19480      0.05875      0.11489
-     -2.42500      1.00000     -0.60625      0.05131      0.35232     -0.41227      0.16804      0.15680     -0.32057      0.22720      0.02478     -0.23302      0.24717     -0.07360     -0.14234      0.23477     -0.14232     -0.05293      0.19624     -0.18134      0.02818      0.13896
-     -2.40000      1.00000     -0.60000      0.04000      0.36000     -0.40800      0.15264      0.17210     -0.32260      0.21234      0.04610     -0.24366      0.23719     -0.04941     -0.16193      0.23326     -0.11945     -0.07982      0.20539     -0.16424     -0.00269      0.15917
-     -2.37500      1.00000     -0.59375      0.02881      0.36732     -0.40328      0.13715      0.18678     -0.32351      0.19673      0.06693     -0.25256      0.22544     -0.02504     -0.17951      0.22880     -0.09510     -0.10509      0.21064     -0.14393     -0.03313      0.17509
-     -2.35000      1.00000     -0.58750      0.01773      0.37430     -0.39813      0.12158      0.20082     -0.32332      0.18044      0.08716     -0.25969      0.21203     -0.00071     -0.19492      0.22151     -0.06967     -0.12836      0.21196     -0.12090     -0.06248      0.18644
-     -2.32500      1.00000     -0.58125      0.00678      0.38093     -0.39256      0.10597      0.21421     -0.32207      0.16357      0.10670     -0.26504      0.19711      0.02336     -0.20806      0.21154     -0.04353     -0.14930      0.20942     -0.09569     -0.09009      0.19302
-     -2.30000      1.00000     -0.57500     -0.00406      0.38723     -0.38660      0.09035      0.22692     -0.31976      0.14619      0.12546     -0.26863      0.18083      0.04695     -0.21884      0.19908     -0.01706     -0.16763      0.20316     -0.06883     -0.11540      0.19478
-     -2.27500      1.00000     -0.56875     -0.01479      0.39318     -0.38025      0.07474      0.23895     -0.31645      0.12838      0.14336     -0.27047      0.16334      0.06987     -0.22720      0.18433      0.00937     -0.18313      0.19337     -0.04089     -0.13790      0.19179
-     -2.25000      1.00000     -0.56250     -0.02539      0.39880     -0.37353      0.05916      0.25027     -0.31215      0.11023      0.16034     -0.27058      0.14479      0.09192     -0.23309      0.16751      0.03539     -0.19560      0.18028     -0.01244     -0.15716      0.18420
-     -2.22500      1.00000     -0.55625     -0.03588      0.40410     -0.36645      0.04363      0.26088     -0.30690      0.09182      0.17633     -0.26899      0.12535      0.11293     -0.23651      0.14886      0.06066     -0.20493      0.16419      0.01596     -0.17284      0.17231
-     -2.20000      1.00000     -0.55000     -0.04625      0.40906     -0.35904      0.02819      0.27077     -0.30074      0.07321      0.19126     -0.26576      0.10517      0.13274     -0.23748      0.12864      0.08486     -0.21103      0.14544      0.04377     -0.18466      0.15647
-     -2.17500      1.00000     -0.54375     -0.05650      0.41371     -0.35129      0.01286      0.27992     -0.29369      0.05450      0.20509     -0.26093      0.08442      0.15120     -0.23604      0.10712      0.10769     -0.21388      0.12439      0.07048     -0.19247      0.13713
-     -2.15000      1.00000     -0.53750     -0.06664      0.41803     -0.34323     -0.00235      0.28834     -0.28581      0.03575      0.21776     -0.25456      0.06325      0.16819     -0.23223      0.08456      0.12888     -0.21349      0.10145      0.09560     -0.19618      0.11480
-     -2.12500      1.00000     -0.53125     -0.07666      0.42204     -0.33487     -0.01741      0.29602     -0.27713      0.01703      0.22925     -0.24672      0.04182      0.18358     -0.22616      0.06124      0.14818     -0.20993      0.07703      0.11870     -0.19578      0.09005
-     -2.10000      1.00000     -0.52500     -0.08656      0.42574     -0.32623     -0.03231      0.30295     -0.26769     -0.00158      0.23951     -0.23749      0.02029      0.19728     -0.21791      0.03744      0.16538     -0.20332      0.05156      0.13939     -0.19136      0.06348
-     -2.07500      1.00000     -0.51875     -0.09635      0.42913     -0.31731     -0.04702      0.30914     -0.25753     -0.02002      0.24852     -0.22694     -0.00119      0.20920     -0.20761      0.01344      0.18029     -0.19380      0.02547      0.15734     -0.18308      0.03572
-     -2.05000      1.00000     -0.51250     -0.10602      0.43222     -0.30814     -0.06152      0.31458     -0.24669     -0.03821      0.25627     -0.21515     -0.02247      0.21929     -0.19539     -0.01051      0.19277     -0.18157     -0.00080      0.17228     -0.17118      0.00741
-     -2.02500      1.00000     -0.50625     -0.11557      0.43501     -0.29872     -0.07580      0.31928     -0.23521     -0.05611      0.26273     -0.20222     -0.04341      0.22748     -0.18140     -0.03413      0.20271     -0.16683     -0.02683      0.18398     -0.15596     -0.02082
-     -2.00000      1.00000     -0.50000     -0.12500      0.43750     -0.28906     -0.08984      0.32324     -0.22314     -0.07364      0.26790     -0.18823     -0.06387      0.23375     -0.16580     -0.05717      0.21002     -0.14986     -0.05222      0.19230     -0.13777     -0.04836
-     -1.97500      1.00000     -0.49375     -0.13432      0.43970     -0.27919     -0.10363      0.32646     -0.21053     -0.09075      0.27178     -0.17328     -0.08373      0.23808     -0.14877     -0.07941      0.21466     -0.13091     -0.07656      0.19714     -0.11702     -0.07462
-     -1.95000      1.00000     -0.48750     -0.14352      0.44161     -0.26911     -0.11714      0.32895     -0.19741     -0.10739      0.27436     -0.15748     -0.10286      0.24046     -0.13049     -0.10060      0.21661     -0.11028     -0.09951      0.19848     -0.09415     -0.09905
-     -1.92500      1.00000     -0.48125     -0.15260      0.44323     -0.25883     -0.13037      0.33072     -0.18383     -0.12350      0.27567     -0.14092     -0.12114      0.24091     -0.11114     -0.12055      0.21590     -0.08829     -0.12072      0.19635     -0.06965     -0.12117
-     -1.90000      1.00000     -0.47500     -0.16156      0.44457     -0.24838     -0.14329      0.33177     -0.16984     -0.13903      0.27571     -0.12370     -0.13847      0.23946     -0.09092     -0.13907      0.21257     -0.06525     -0.13990      0.19084     -0.04399     -0.14055
-     -1.87500      1.00000     -0.46875     -0.17041      0.44563     -0.23775     -0.15590      0.33211     -0.15548     -0.15394      0.27451     -0.10593     -0.15475      0.23614     -0.07002     -0.15597      0.20670     -0.04150     -0.15678      0.18210     -0.01769     -0.15682
-     -1.85000      1.00000     -0.46250     -0.17914      0.44642     -0.22697     -0.16819      0.33175     -0.14079     -0.16819      0.27208     -0.08772     -0.16989      0.23101     -0.04864     -0.17112      0.19841     -0.01737     -0.17115      0.17032      0.00874     -0.16969
-     -1.82500      1.00000     -0.45625     -0.18775      0.44694     -0.21604     -0.18013      0.33070     -0.12581     -0.18173      0.26845     -0.06915     -0.18381      0.22413     -0.02698     -0.18438      0.18782      0.00683     -0.18282      0.15574      0.03482     -0.17894
-     -1.80000      1.00000     -0.45000     -0.19625      0.44719     -0.20497     -0.19172      0.32898     -0.11060     -0.19454      0.26367     -0.05035     -0.19644      0.21559     -0.00524     -0.19565      0.17510      0.03075     -0.19166      0.13866      0.06007     -0.18443
-     -1.77500      1.00000     -0.44375     -0.20463      0.44717     -0.19379     -0.20295      0.32660     -0.09519     -0.20657      0.25776     -0.03141     -0.20772      0.20546      0.01640     -0.20483      0.16041      0.05411     -0.19758      0.11938      0.08402     -0.18612
-     -1.75000      1.00000     -0.43750     -0.21289      0.44690     -0.18249     -0.21381      0.32357     -0.07963     -0.21780      0.25077     -0.01244     -0.21759      0.19385      0.03775     -0.21186      0.14396      0.07659     -0.20054      0.09826      0.10626     -0.18401
-     -1.72500      1.00000     -0.43125     -0.22104      0.44637     -0.17109     -0.22428      0.31990     -0.06396     -0.22819      0.24274      0.00648     -0.22601      0.18087      0.05862     -0.21671      0.12596      0.09791     -0.20052      0.07567      0.12642     -0.17820
-     -1.70000      1.00000     -0.42500     -0.22906      0.44559     -0.15961     -0.23437      0.31562     -0.04823     -0.23774      0.23372      0.02524     -0.23295      0.16662      0.07885     -0.21935      0.10664      0.11783     -0.19757      0.05199      0.14414     -0.16885
-     -1.67500      1.00000     -0.41875     -0.23697      0.44455     -0.14805     -0.24405      0.31073     -0.03246     -0.24640      0.22375      0.04374     -0.23838      0.15123      0.09826     -0.21978      0.08622      0.13609     -0.19177      0.02762      0.15916     -0.15620
-     -1.65000      1.00000     -0.41250     -0.24477      0.44328     -0.13642     -0.25333      0.30526     -0.01671     -0.25418      0.21290      0.06190     -0.24229      0.13482      0.11671     -0.21804      0.06496      0.15249     -0.18324      0.00296      0.17122     -0.14054
-     -1.62500      1.00000     -0.40625     -0.25244      0.44176     -0.12473     -0.26220      0.29922     -0.00101     -0.26105      0.20122      0.07963     -0.24468      0.11753      0.13404     -0.21415      0.04310      0.16685     -0.17214     -0.02160      0.18017     -0.12220
-     -1.60000      1.00000     -0.40000     -0.26000      0.44000     -0.11300     -0.27064      0.29264      0.01459     -0.26700      0.18876      0.09684     -0.24555      0.09949      0.15013     -0.20820      0.02088      0.17900     -0.15865     -0.04567      0.18587     -0.10159
-     -1.57500      1.00000     -0.39375     -0.26744      0.43801     -0.10123     -0.27866      0.28552      0.03006     -0.27202      0.17559      0.11346     -0.24492      0.08083      0.16487     -0.20026     -0.00143      0.18883     -0.14298     -0.06887      0.18827     -0.07913
-     -1.55000      1.00000     -0.38750     -0.27477      0.43579     -0.08944     -0.28624      0.27789      0.04537     -0.27612      0.16177      0.12940     -0.24279      0.06171      0.17813     -0.19042     -0.02360      0.19624     -0.12540     -0.09085      0.18736     -0.05526
-     -1.52500      1.00000     -0.38125     -0.28197      0.43334     -0.07764     -0.29339      0.26977      0.06047     -0.27927      0.14736      0.14460     -0.23921      0.04225      0.18984     -0.17881     -0.04538      0.20116     -0.10616     -0.11128      0.18319     -0.03047
-     -1.50000      1.00000     -0.37500     -0.28906      0.43066     -0.06583     -0.30010      0.26117      0.07534     -0.28150      0.13243      0.15899     -0.23421      0.02260      0.19990     -0.16555     -0.06655      0.20356     -0.08555     -0.12987      0.17588     -0.00524
-     -1.47500      1.00000     -0.36875     -0.29604      0.42777     -0.05402     -0.30636      0.25213      0.08993     -0.28279      0.11703      0.17252     -0.22784      0.00289      0.20827     -0.15080     -0.08688      0.20344     -0.06386     -0.14635      0.16559      0.01996
-     -1.45000      1.00000     -0.36250     -0.30289      0.42466     -0.04223     -0.31218      0.24266      0.10422     -0.28316      0.10125      0.18511     -0.22015     -0.01673      0.21488     -0.13469     -0.10616      0.20083     -0.04141     -0.16049      0.15252      0.04465
-     -1.42500      1.00000     -0.35625     -0.30963      0.42134     -0.03046     -0.31754      0.23278      0.11817     -0.28262      0.08513      0.19673     -0.21119     -0.03613      0.21970     -0.11740     -0.12420      0.19578     -0.01850     -0.17209      0.13692      0.06837
-     -1.40000      1.00000     -0.35000     -0.31625      0.41781     -0.01872     -0.32245      0.22251      0.13176     -0.28116      0.06876      0.20732     -0.20104     -0.05518      0.22271     -0.09909     -0.14081      0.18839      0.00454     -0.18101      0.11908      0.09069
-     -1.37500      1.00000     -0.34375     -0.32275      0.41408     -0.00703     -0.32691      0.21188      0.14495     -0.27882      0.05220      0.21685     -0.18976     -0.07375      0.22392     -0.07996     -0.15585      0.17876      0.02740     -0.18714      0.09932      0.11121
-     -1.35000      1.00000     -0.33750     -0.32914      0.41014      0.00462     -0.33092      0.20091      0.15772     -0.27560      0.03550      0.22527     -0.17742     -0.09173      0.22331     -0.06017     -0.16916      0.16703      0.04978     -0.19042      0.07799      0.12957
-     -1.32500      1.00000     -0.33125     -0.33541      0.40601      0.01620     -0.33447      0.18962      0.17004     -0.27152      0.01875      0.23257     -0.16412     -0.10899      0.22092     -0.03993     -0.18063      0.15336      0.07139     -0.19082      0.05546      0.14546
-     -1.30000      1.00000     -0.32500     -0.34156      0.40168      0.02772     -0.33756      0.17803      0.18188     -0.26661      0.00200      0.23872     -0.14993     -0.12543      0.21679     -0.01941     -0.19014      0.13793      0.09194     -0.18837      0.03211      0.15860
-     -1.27500      1.00000     -0.31875     -0.34760      0.39716      0.03916     -0.34020      0.16617      0.19323     -0.26088     -0.01468      0.24369     -0.13494     -0.14094      0.21095      0.00119     -0.19763      0.12093      0.11118     -0.18312      0.00834      0.16878
-     -1.25000      1.00000     -0.31250     -0.35352      0.39246      0.05051     -0.34238      0.15406      0.20406     -0.25437     -0.03124      0.24748     -0.11925     -0.15543      0.20348      0.02169     -0.20302      0.10259      0.12885     -0.17518     -0.01546      0.17584
-     -1.22500      1.00000     -0.30625     -0.35932      0.38757      0.06178     -0.34411      0.14172      0.21434     -0.24709     -0.04759      0.25007     -0.10294     -0.16881      0.19444      0.04191     -0.20629      0.08311      0.14475     -0.16469     -0.03891      0.17969
-     -1.20000      1.00000     -0.30000     -0.36500      0.38250      0.07294     -0.34539      0.12918      0.22407     -0.23907     -0.06370      0.25148     -0.08612     -0.18100      0.18392      0.06166     -0.20742      0.06275      0.15868     -0.15183     -0.06162      0.18029
-     -1.17500      1.00000     -0.29375     -0.37057      0.37726      0.08399     -0.34622      0.11646      0.23322     -0.23036     -0.07949      0.25169     -0.06888     -0.19193      0.17200      0.08078     -0.20641      0.04175      0.17047     -0.13680     -0.08324      0.17764
-     -1.15000      1.00000     -0.28750     -0.37602      0.37184      0.09493     -0.34660      0.10358      0.24178     -0.22097     -0.09492      0.25072     -0.05132     -0.20155      0.15880      0.09910     -0.20330      0.02034      0.17999     -0.11983     -0.10343      0.17182
-     -1.12500      1.00000     -0.28125     -0.38135      0.36626      0.10574     -0.34654      0.09056      0.24973     -0.21094     -0.10992      0.24858     -0.03354     -0.20979      0.14443      0.11646     -0.19813     -0.00122      0.18714     -0.10119     -0.12187      0.16297
-     -1.10000      1.00000     -0.27500     -0.38656      0.36051      0.11643     -0.34604      0.07744      0.25706     -0.20030     -0.12445      0.24530     -0.01565     -0.21661      0.12899      0.13272     -0.19096     -0.02268      0.19183     -0.08116     -0.13828      0.15125
-     -1.07500      1.00000     -0.26875     -0.39166      0.35460      0.12697     -0.34510      0.06422      0.26375     -0.18910     -0.13845      0.24088      0.00227     -0.22198      0.11263      0.14775     -0.18189     -0.04380      0.19404     -0.06003     -0.15241      0.13690
-     -1.05000      1.00000     -0.26250     -0.39664      0.34853      0.13737     -0.34373      0.05094      0.26979     -0.17736     -0.15187      0.23538      0.02011     -0.22588      0.09546      0.16142     -0.17102     -0.06435      0.19375     -0.03812     -0.16407      0.12019
-     -1.02500      1.00000     -0.25625     -0.40150      0.34231      0.14762     -0.34194      0.03762      0.27519     -0.16514     -0.16468      0.22880      0.03778     -0.22829      0.07763      0.17362     -0.15847     -0.08409      0.19097     -0.01573     -0.17307      0.10143
-     -1.00000      1.00000     -0.25000     -0.40625      0.33594      0.15771     -0.33972      0.02428      0.27992     -0.15245     -0.17682      0.22120      0.05518     -0.22921      0.05926      0.18426     -0.14437     -0.10281      0.18577      0.00680     -0.17931      0.08096
-     -0.97500      1.00000     -0.24375     -0.41088      0.32942      0.16764     -0.33709      0.01094      0.28398     -0.13936     -0.18827      0.21261      0.07221     -0.22863      0.04051      0.19326     -0.12888     -0.12031      0.17823      0.02915     -0.18269      0.05914
-     -0.95000      1.00000     -0.23750     -0.41539      0.32276      0.17740     -0.33404     -0.00238      0.28737     -0.12589     -0.19897      0.20308      0.08880     -0.22658      0.02152      0.20054     -0.11216     -0.13640      0.16845      0.05103     -0.18318      0.03636
-     -0.92500      1.00000     -0.23125     -0.41979      0.31596      0.18697     -0.33060     -0.01565      0.29009     -0.11208     -0.20890      0.19266      0.10485     -0.22308      0.00242      0.20607     -0.09439     -0.15090      0.15657      0.07211     -0.18081      0.01303
-     -0.90000      1.00000     -0.22500     -0.42406      0.30902      0.19637     -0.32675     -0.02886      0.29213     -0.09799     -0.21802      0.18140      0.12028     -0.21815     -0.01664      0.20979     -0.07573     -0.16367      0.14276      0.09212     -0.17561     -0.01046
-     -0.87500      1.00000     -0.21875     -0.42822      0.30196      0.20557     -0.32251     -0.04197      0.29349     -0.08365     -0.22631      0.16935      0.13502     -0.21184     -0.03552      0.21170     -0.05638     -0.17457      0.12719      0.11077     -0.16768     -0.03370
-     -0.85000      1.00000     -0.21250     -0.43227      0.29476      0.21459     -0.31789     -0.05498      0.29417     -0.06910     -0.23375      0.15657      0.14898     -0.20420     -0.05407      0.21178     -0.03654     -0.18350      0.11008      0.12782     -0.15718     -0.05630
-     -0.82500      1.00000     -0.20625     -0.43619      0.28744      0.22340     -0.31289     -0.06785      0.29418     -0.05439     -0.24030      0.14312      0.16210     -0.19528     -0.07218      0.21004     -0.01639     -0.19036      0.09164      0.14304     -0.14426     -0.07786
-     -0.80000      1.00000     -0.20000     -0.44000      0.28000      0.23200     -0.30752     -0.08058      0.29352     -0.03956     -0.24596      0.12907      0.17432     -0.18514     -0.08970      0.20651      0.00387     -0.19510      0.07210      0.15622     -0.12915     -0.09804
-     -0.77500      1.00000     -0.19375     -0.44369      0.27244      0.24039     -0.30179     -0.09313      0.29219     -0.02466     -0.25070      0.11448      0.18556     -0.17385     -0.10651      0.20123      0.02403     -0.19768      0.05173      0.16721     -0.11209     -0.11650
-     -0.75000      1.00000     -0.18750     -0.44727      0.26477      0.24857     -0.29571     -0.10549      0.29020     -0.00972     -0.25451      0.09942      0.19579     -0.16149     -0.12250      0.19425      0.04391     -0.19807      0.03076      0.17585     -0.09335     -0.13293
-     -0.72500      1.00000     -0.18125     -0.45072      0.25699      0.25653     -0.28928     -0.11765      0.28756      0.00522     -0.25739      0.08395      0.20495     -0.14815     -0.13754      0.18564      0.06332     -0.19628      0.00946      0.18204     -0.07322     -0.14706
-     -0.70000      1.00000     -0.17500     -0.45406      0.24910      0.26426     -0.28252     -0.12957      0.28427      0.02010     -0.25933      0.06814      0.21299     -0.13390     -0.15154      0.17548      0.08207     -0.19234     -0.01190      0.18571     -0.05201     -0.15867
-     -0.67500      1.00000     -0.16875     -0.45729      0.24111      0.27176     -0.27544     -0.14125      0.28036      0.03489     -0.26033      0.05207      0.21989     -0.11885     -0.16441      0.16386      0.09998     -0.18631     -0.03307      0.18681     -0.03006     -0.16758
-     -0.65000      1.00000     -0.16250     -0.46039      0.23302      0.27903     -0.26803     -0.15267      0.27582      0.04955     -0.26038      0.03580      0.22560     -0.10308     -0.17604      0.15089      0.11690     -0.17826     -0.05379      0.18535     -0.00770     -0.17365
-     -0.62500      1.00000     -0.15625     -0.46338      0.22484      0.28605     -0.26032     -0.16381      0.27067      0.06403     -0.25949      0.01941      0.23011     -0.08670     -0.18636      0.13667      0.13265     -0.16828     -0.07381      0.18136      0.01474     -0.17678
-     -0.60000      1.00000     -0.15000     -0.46625      0.21656      0.29284     -0.25232     -0.17465      0.26492      0.07831     -0.25767      0.00296      0.23340     -0.06982     -0.19531      0.12133      0.14710     -0.15650     -0.09288      0.17489      0.03690     -0.17694
-     -0.57500      1.00000     -0.14375     -0.46900      0.20820      0.29938     -0.24402     -0.18517      0.25860      0.09232     -0.25493     -0.01346      0.23545     -0.05253     -0.20282      0.10501      0.16011     -0.14304     -0.11078      0.16606      0.05847     -0.17414
-     -0.55000      1.00000     -0.13750     -0.47164      0.19975      0.30567     -0.23545     -0.19537      0.25171      0.10605     -0.25128     -0.02980      0.23626     -0.03495     -0.20885      0.08783      0.17157     -0.12805     -0.12730      0.15497      0.07911     -0.16844
-     -0.52500      1.00000     -0.13125     -0.47416      0.19122      0.31170     -0.22662     -0.20522      0.24427      0.11945     -0.24674     -0.04598      0.23583     -0.01718     -0.21335      0.06996      0.18138     -0.11171     -0.14225      0.14180      0.09852     -0.15993
-     -0.50000      1.00000     -0.12500     -0.47656      0.18262      0.31747     -0.21753     -0.21471      0.23629      0.13249     -0.24132     -0.06193      0.23416      0.00067     -0.21631      0.05153      0.18944     -0.09419     -0.15544      0.12673      0.11641     -0.14877
-     -0.47500      1.00000     -0.11875     -0.47885      0.17394      0.32299     -0.20819     -0.22383      0.22781      0.14513     -0.23505     -0.07758      0.23127      0.01848     -0.21770      0.03270      0.19568     -0.07568     -0.16673      0.10997      0.13252     -0.13516
-     -0.45000      1.00000     -0.11250     -0.48102      0.16519      0.32824     -0.19862     -0.23257      0.21884      0.15734     -0.22796     -0.09288      0.22718      0.03615     -0.21753      0.01363      0.20006     -0.05638     -0.17598      0.09174      0.14662     -0.11932
-     -0.42500      1.00000     -0.10625     -0.48307      0.15638      0.33322     -0.18883     -0.24090      0.20939      0.16908     -0.22006     -0.10774      0.22191      0.05358     -0.21578     -0.00553      0.20253     -0.03651     -0.18309      0.07231      0.15849     -0.10153
-     -0.40000      1.00000     -0.10000     -0.48500      0.14750      0.33794     -0.17883     -0.24883      0.19949      0.18032     -0.21139     -0.12212      0.21549      0.07065     -0.21250     -0.02462      0.20309     -0.01627     -0.18798      0.05192      0.16798     -0.08208
-     -0.37500      1.00000     -0.09375     -0.48682      0.13857      0.34238     -0.16863     -0.25633      0.18917      0.19104     -0.20198     -0.13596      0.20795      0.08726     -0.20769     -0.04348      0.20172      0.00412     -0.19061      0.03085      0.17494     -0.06129
-     -0.35000      1.00000     -0.08750     -0.48852      0.12958      0.34655     -0.15824     -0.26340      0.17844      0.20120     -0.19187     -0.14918      0.19934      0.10332     -0.20140     -0.06196      0.19845      0.02444     -0.19093      0.00940      0.17928     -0.03952
-     -0.32500      1.00000     -0.08125     -0.49010      0.12053      0.35043     -0.14768     -0.27003      0.16733      0.21079     -0.18109     -0.16175      0.18971      0.11873     -0.19367     -0.07990      0.19331      0.04448     -0.18895     -0.01215      0.18093     -0.01712
-     -0.30000      1.00000     -0.07500     -0.49156      0.11145      0.35404     -0.13695     -0.27621      0.15586      0.21976     -0.16967     -0.17361      0.17911      0.13339     -0.18457     -0.09717      0.18635      0.06402     -0.18471     -0.03352      0.17989      0.00554
-     -0.27500      1.00000     -0.06875     -0.49291      0.10231      0.35737     -0.12608     -0.28192      0.14406      0.22811     -0.15768     -0.18470      0.16758      0.14723     -0.17416     -0.11362      0.17765      0.08286     -0.17826     -0.05442      0.17616      0.02809
-     -0.25000      1.00000     -0.06250     -0.49414      0.09314      0.36042     -0.11506     -0.28716      0.13195      0.23581     -0.14513     -0.19499      0.15520      0.16015     -0.16251     -0.12912      0.16728      0.10080     -0.16967     -0.07458      0.16982      0.05015
-     -0.22500      1.00000     -0.05625     -0.49525      0.08393      0.36318     -0.10392     -0.29193      0.11957      0.24283     -0.13208     -0.20443      0.14203      0.17208     -0.14972     -0.14355      0.15535      0.11765     -0.15906     -0.09371      0.16095      0.07137
-     -0.20000      1.00000     -0.05000     -0.49625      0.07469      0.36565     -0.09266     -0.29622      0.10693      0.24917     -0.11858     -0.21298      0.12813      0.18296     -0.13587     -0.15679      0.14196      0.13323     -0.14654     -0.11159      0.14970      0.09141
-     -0.17500      1.00000     -0.04375     -0.49713      0.06542      0.36784     -0.08130     -0.30001      0.09406      0.25479     -0.10467     -0.22061      0.11358      0.19271     -0.12105     -0.16873      0.12725      0.14739     -0.13229     -0.12795      0.13623      0.10993
-     -0.15000      1.00000     -0.03750     -0.49789      0.05612      0.36974     -0.06985     -0.30331      0.08100      0.25970     -0.09039     -0.22729      0.09845      0.20127     -0.10539     -0.17928      0.11136      0.15998     -0.11646     -0.14260      0.12074      0.12664
-     -0.12500      1.00000     -0.03125     -0.49854      0.04680      0.37134     -0.05833     -0.30611      0.06776      0.26388     -0.07581     -0.23299      0.08282      0.20861     -0.08898     -0.18835      0.09443      0.17086     -0.09924     -0.15534      0.10347      0.14126
-     -0.10000      1.00000     -0.02500     -0.49906      0.03746      0.37266     -0.04674     -0.30841      0.05438      0.26731     -0.06096     -0.23768      0.06676      0.21467     -0.07195     -0.19587      0.07662      0.17992     -0.08084     -0.16599      0.08467      0.15357
-     -0.07500      1.00000     -0.01875     -0.49947      0.02811      0.37368     -0.03510     -0.31020      0.04089      0.26998     -0.04590     -0.24135      0.05037      0.21943     -0.05441     -0.20179      0.05810      0.18706     -0.06149     -0.17443      0.06462      0.16335
-     -0.05000      1.00000     -0.01250     -0.49977      0.01875      0.37441     -0.02342     -0.31148      0.02731      0.27190     -0.03069     -0.24398      0.03372      0.22284     -0.03649     -0.20605      0.03903      0.19222     -0.04140     -0.18054      0.04362      0.17045
-     -0.02500      1.00000     -0.00625     -0.49994      0.00937      0.37485     -0.01172     -0.31224      0.01367      0.27305     -0.01537     -0.24557      0.01690      0.22490     -0.01831     -0.20861      0.01961      0.19534     -0.02082     -0.18423      0.02197      0.17475
-      0.00000      1.00000      0.00000     -0.50000     -0.00000      0.37500      0.00000     -0.31250     -0.00000      0.27344      0.00000     -0.24609     -0.00000      0.22559      0.00000     -0.20947     -0.00000      0.19638      0.00000     -0.18547     -0.00000      0.17620
-      0.02500      1.00000      0.00625     -0.49994     -0.00937      0.37485      0.01172     -0.31224     -0.01367      0.27305      0.01537     -0.24557     -0.01690      0.22490      0.01831     -0.20861     -0.01961      0.19534      0.02082     -0.18423     -0.02197      0.17475
-      0.05000      1.00000      0.01250     -0.49977     -0.01875      0.37441      0.02342     -0.31148     -0.02731      0.27190      0.03069     -0.24398     -0.03372      0.22284      0.03649     -0.20605     -0.03903      0.19222      0.04140     -0.18054     -0.04362      0.17045
-      0.07500      1.00000      0.01875     -0.49947     -0.02811      0.37368      0.03510     -0.31020     -0.04089      0.26998      0.04590     -0.24135     -0.05037      0.21943      0.05441     -0.20179     -0.05810      0.18706      0.06149     -0.17443     -0.06462      0.16335
-      0.10000      1.00000      0.02500     -0.49906     -0.03746      0.37266      0.04674     -0.30841     -0.05438      0.26731      0.06096     -0.23768     -0.06676      0.21467      0.07195     -0.19587     -0.07662      0.17992      0.08084     -0.16599     -0.08467      0.15357
-      0.12500      1.00000      0.03125     -0.49854     -0.04680      0.37134      0.05833     -0.30611     -0.06776      0.26388      0.07581     -0.23299     -0.08282      0.20861      0.08898     -0.18835     -0.09443      0.17086      0.09924     -0.15534     -0.10347      0.14126
-      0.15000      1.00000      0.03750     -0.49789     -0.05612      0.36974      0.06985     -0.30331     -0.08100      0.25970      0.09039     -0.22729     -0.09845      0.20127      0.10539     -0.17928     -0.11136      0.15998      0.11646     -0.14260     -0.12074      0.12664
-      0.17500      1.00000      0.04375     -0.49713     -0.06542      0.36784      0.08130     -0.30001     -0.09406      0.25479      0.10467     -0.22061     -0.11358      0.19271      0.12105     -0.16873     -0.12725      0.14739      0.13229     -0.12795     -0.13623      0.10993
-      0.20000      1.00000      0.05000     -0.49625     -0.07469      0.36565      0.09266     -0.29622     -0.10693      0.24917      0.11858     -0.21298     -0.12813      0.18296      0.13587     -0.15679     -0.14196      0.13323      0.14654     -0.11159     -0.14970      0.09141
-      0.22500      1.00000      0.05625     -0.49525     -0.08393      0.36318      0.10392     -0.29193     -0.11957      0.24283      0.13208     -0.20443     -0.14203      0.17208      0.14972     -0.14355     -0.15535      0.11765      0.15906     -0.09371     -0.16095      0.07137
-      0.25000      1.00000      0.06250     -0.49414     -0.09314      0.36042      0.11506     -0.28716     -0.13195      0.23581      0.14513     -0.19499     -0.15520      0.16015      0.16251     -0.12912     -0.16728      0.10080      0.16967     -0.07458     -0.16982      0.05015
-      0.27500      1.00000      0.06875     -0.49291     -0.10231      0.35737      0.12608     -0.28192     -0.14406      0.22811      0.15768     -0.18470     -0.16758      0.14723      0.17416     -0.11362     -0.17765      0.08286      0.17826     -0.05442     -0.17616      0.02809
-      0.30000      1.00000      0.07500     -0.49156     -0.11145      0.35404      0.13695     -0.27621     -0.15586      0.21976      0.16967     -0.17361     -0.17911      0.13339      0.18457     -0.09717     -0.18635      0.06402      0.18471     -0.03352     -0.17989      0.00554
-      0.32500      1.00000      0.08125     -0.49010     -0.12053      0.35043      0.14768     -0.27003     -0.16733      0.21079      0.18109     -0.16175     -0.18971      0.11873      0.19367     -0.07990     -0.19331      0.04448      0.18895     -0.01215     -0.18093     -0.01712
-      0.35000      1.00000      0.08750     -0.48852     -0.12958      0.34655      0.15824     -0.26340     -0.17844      0.20120      0.19187     -0.14918     -0.19934      0.10332      0.20140     -0.06196     -0.19845      0.02444      0.19093      0.00940     -0.17928     -0.03952
-      0.37500      1.00000      0.09375     -0.48682     -0.13857      0.34238      0.16863     -0.25633     -0.18917      0.19104      0.20198     -0.13596     -0.20795      0.08726      0.20769     -0.04348     -0.20172      0.00412      0.19061      0.03085     -0.17494     -0.06129
-      0.40000      1.00000      0.10000     -0.48500     -0.14750      0.33794      0.17883     -0.24883     -0.19949      0.18032      0.21139     -0.12212     -0.21549      0.07065      0.21250     -0.02462     -0.20309     -0.01627      0.18798      0.05192     -0.16798     -0.08208
-      0.42500      1.00000      0.10625     -0.48307     -0.15638      0.33322      0.18883     -0.24090     -0.20939      0.16908      0.22006     -0.10774     -0.22191      0.05358      0.21578     -0.00553     -0.20253     -0.03651      0.18309      0.07231     -0.15849     -0.10153
-      0.45000      1.00000      0.11250     -0.48102     -0.16519      0.32824      0.19862     -0.23257     -0.21884      0.15734      0.22796     -0.09288     -0.22718      0.03615      0.21753      0.01363     -0.20006     -0.05638      0.17598      0.09174     -0.14662     -0.11932
-      0.47500      1.00000      0.11875     -0.47885     -0.17394      0.32299      0.20819     -0.22383     -0.22781      0.14513      0.23505     -0.07758     -0.23127      0.01848      0.21770      0.03270     -0.19568     -0.07568      0.16673      0.10997     -0.13252     -0.13516
-      0.50000      1.00000      0.12500     -0.47656     -0.18262      0.31747      0.21753     -0.21471     -0.23629      0.13249      0.24132     -0.06193     -0.23416      0.00067      0.21631      0.05153     -0.18944     -0.09419      0.15544      0.12673     -0.11641     -0.14877
-      0.52500      1.00000      0.13125     -0.47416     -0.19122      0.31170      0.22662     -0.20522     -0.24427      0.11945      0.24674     -0.04598     -0.23583     -0.01718      0.21335      0.06996     -0.18138     -0.11171      0.14225      0.14180     -0.09852     -0.15993
-      0.55000      1.00000      0.13750     -0.47164     -0.19975      0.30567      0.23545     -0.19537     -0.25171      0.10605      0.25128     -0.02980     -0.23626     -0.03495      0.20885      0.08783     -0.17157     -0.12805      0.12730      0.15497     -0.07911     -0.16844
-      0.57500      1.00000      0.14375     -0.46900     -0.20820      0.29938      0.24402     -0.18517     -0.25860      0.09232      0.25493     -0.01346     -0.23545     -0.05253      0.20282      0.10501     -0.16011     -0.14304      0.11078      0.16606     -0.05847     -0.17414
-      0.60000      1.00000      0.15000     -0.46625     -0.21656      0.29284      0.25232     -0.17465     -0.26492      0.07831      0.25767      0.00296     -0.23340     -0.06982      0.19531      0.12133     -0.14710     -0.15650      0.09288      0.17489     -0.03690     -0.17694
-      0.62500      1.00000      0.15625     -0.46338     -0.22484      0.28605      0.26032     -0.16381     -0.27067      0.06403      0.25949      0.01941     -0.23011     -0.08670      0.18636      0.13667     -0.13265     -0.16828      0.07381      0.18136     -0.01474     -0.17678
-      0.65000      1.00000      0.16250     -0.46039     -0.23302      0.27903      0.26803     -0.15267     -0.27582      0.04955      0.26038      0.03580     -0.22560     -0.10308      0.17604      0.15089     -0.11690     -0.17826      0.05379      0.18535      0.00770     -0.17365
-      0.67500      1.00000      0.16875     -0.45729     -0.24111      0.27176      0.27544     -0.14125     -0.28036      0.03489      0.26033      0.05207     -0.21989     -0.11885      0.16441      0.16386     -0.09998     -0.18631      0.03307      0.18681      0.03006     -0.16758
-      0.70000      1.00000      0.17500     -0.45406     -0.24910      0.26426      0.28252     -0.12957     -0.28427      0.02010      0.25933      0.06814     -0.21299     -0.13390      0.15154      0.17548     -0.08207     -0.19234      0.01190      0.18571      0.05201     -0.15867
-      0.72500      1.00000      0.18125     -0.45072     -0.25699      0.25653      0.28928     -0.11765     -0.28756      0.00522      0.25739      0.08395     -0.20495     -0.14815      0.13754      0.18564     -0.06332     -0.19628     -0.00946      0.18204      0.07322     -0.14706
-      0.75000      1.00000      0.18750     -0.44727     -0.26477      0.24857      0.29571     -0.10549     -0.29020     -0.00972      0.25451      0.09942     -0.19579     -0.16149      0.12250      0.19425     -0.04391     -0.19807     -0.03076      0.17585      0.09335     -0.13293
-      0.77500      1.00000      0.19375     -0.44369     -0.27244      0.24039      0.30179     -0.09313     -0.29219     -0.02466      0.25070      0.11448     -0.18556     -0.17385      0.10651      0.20123     -0.02403     -0.19768     -0.05173      0.16721      0.11209     -0.11650
-      0.80000      1.00000      0.20000     -0.44000     -0.28000      0.23200      0.30752     -0.08058     -0.29352     -0.03956      0.24596      0.12907     -0.17432     -0.18514      0.08970      0.20651     -0.00387     -0.19510     -0.07210      0.15622      0.12915     -0.09804
-      0.82500      1.00000      0.20625     -0.43619     -0.28744      0.22340      0.31289     -0.06785     -0.29418     -0.05439      0.24030      0.14312     -0.16210     -0.19528      0.07218      0.21004      0.01639     -0.19036     -0.09164      0.14304      0.14426     -0.07786
-      0.85000      1.00000      0.21250     -0.43227     -0.29476      0.21459      0.31789     -0.05498     -0.29417     -0.06910      0.23375      0.15657     -0.14898     -0.20420      0.05407      0.21178      0.03654     -0.18350     -0.11008      0.12782      0.15718     -0.05630
-      0.87500      1.00000      0.21875     -0.42822     -0.30196      0.20557      0.32251     -0.04197     -0.29349     -0.08365      0.22631      0.16935     -0.13502     -0.21184      0.03552      0.21170      0.05638     -0.17457     -0.12719      0.11077      0.16768     -0.03370
-      0.90000      1.00000      0.22500     -0.42406     -0.30902      0.19637      0.32675     -0.02886     -0.29213     -0.09799      0.21802      0.18140     -0.12028     -0.21815      0.01664      0.20979      0.07573     -0.16367     -0.14276      0.09212      0.17561     -0.01046
-      0.92500      1.00000      0.23125     -0.41979     -0.31596      0.18697      0.33060     -0.01565     -0.29009     -0.11208      0.20890      0.19266     -0.10485     -0.22308     -0.00242      0.20607      0.09439     -0.15090     -0.15657      0.07211      0.18081      0.01303
-      0.95000      1.00000      0.23750     -0.41539     -0.32276      0.17740      0.33404     -0.00238     -0.28737     -0.12589      0.19897      0.20308     -0.08880     -0.22658     -0.02152      0.20054      0.11216     -0.13640     -0.16845      0.05103      0.18318      0.03636
-      0.97500      1.00000      0.24375     -0.41088     -0.32942      0.16764      0.33709      0.01094     -0.28398     -0.13936      0.18827      0.21261     -0.07221     -0.22863     -0.04051      0.19326      0.12888     -0.12031     -0.17823      0.02915      0.18269      0.05914
-      1.00000      1.00000      0.25000     -0.40625     -0.33594      0.15771      0.33972      0.02428     -0.27992     -0.15245      0.17682      0.22120     -0.05518     -0.22921     -0.05926      0.18426      0.14437     -0.10281     -0.18577      0.00680      0.17931      0.08096
-      1.02500      1.00000      0.25625     -0.40150     -0.34231      0.14762      0.34194      0.03762     -0.27519     -0.16514      0.16468      0.22880     -0.03778     -0.22829     -0.07763      0.17362      0.15847     -0.08409     -0.19097     -0.01573      0.17307      0.10143
-      1.05000      1.00000      0.26250     -0.39664     -0.34853      0.13737      0.34373      0.05094     -0.26979     -0.17736      0.15187      0.23538     -0.02011     -0.22588     -0.09546      0.16142      0.17102     -0.06435     -0.19375     -0.03812      0.16407      0.12019
-      1.07500      1.00000      0.26875     -0.39166     -0.35460      0.12697      0.34510      0.06422     -0.26375     -0.18910      0.13845      0.24088     -0.00227     -0.22198     -0.11263      0.14775      0.18189     -0.04380     -0.19404     -0.06003      0.15241      0.13690
-      1.10000      1.00000      0.27500     -0.38656     -0.36051      0.11643      0.34604      0.07744     -0.25706     -0.20030      0.12445      0.24530      0.01565     -0.21661     -0.12899      0.13272      0.19096     -0.02268     -0.19183     -0.08116      0.13828      0.15125
-      1.12500      1.00000      0.28125     -0.38135     -0.36626      0.10574      0.34654      0.09056     -0.24973     -0.21094      0.10992      0.24858      0.03354     -0.20979     -0.14443      0.11646      0.19813     -0.00122     -0.18714     -0.10119      0.12187      0.16297
-      1.15000      1.00000      0.28750     -0.37602     -0.37184      0.09493      0.34660      0.10358     -0.24178     -0.22097      0.09492      0.25072      0.05132     -0.20155     -0.15880      0.09910      0.20330      0.02034     -0.17999     -0.11983      0.10343      0.17182
-      1.17500      1.00000      0.29375     -0.37057     -0.37726      0.08399      0.34622      0.11646     -0.23322     -0.23036      0.07949      0.25169      0.06888     -0.19193     -0.17200      0.08078      0.20641      0.04175     -0.17047     -0.13680      0.08324      0.17764
-      1.20000      1.00000      0.30000     -0.36500     -0.38250      0.07294      0.34539      0.12918     -0.22407     -0.23907      0.06370      0.25148      0.08612     -0.18100     -0.18392      0.06166      0.20742      0.06275     -0.15868     -0.15183      0.06162      0.18029
-      1.22500      1.00000      0.30625     -0.35932     -0.38757      0.06178      0.34411      0.14172     -0.21434     -0.24709      0.04759      0.25007      0.10294     -0.16881     -0.19444      0.04191      0.20629      0.08311     -0.14475     -0.16469      0.03891      0.17969
-      1.25000      1.00000      0.31250     -0.35352     -0.39246      0.05051      0.34238      0.15406     -0.20406     -0.25437      0.03124      0.24748      0.11925     -0.15543     -0.20348      0.02169      0.20302      0.10259     -0.12885     -0.17518      0.01546      0.17584
-      1.27500      1.00000      0.31875     -0.34760     -0.39716      0.03916      0.34020      0.16617     -0.19323     -0.26088      0.01468      0.24369      0.13494     -0.14094     -0.21095      0.00119      0.19763      0.12093     -0.11118     -0.18312     -0.00834      0.16878
-      1.30000      1.00000      0.32500     -0.34156     -0.40168      0.02772      0.33756      0.17803     -0.18188     -0.26661     -0.00200      0.23872      0.14993     -0.12543     -0.21679     -0.01941      0.19014      0.13793     -0.09194     -0.18837     -0.03211      0.15860
-      1.32500      1.00000      0.33125     -0.33541     -0.40601      0.01620      0.33447      0.18962     -0.17004     -0.27152     -0.01875      0.23257      0.16412     -0.10899     -0.22092     -0.03993      0.18063      0.15336     -0.07139     -0.19082     -0.05546      0.14546
-      1.35000      1.00000      0.33750     -0.32914     -0.41014      0.00462      0.33092      0.20091     -0.15772     -0.27560     -0.03550      0.22527      0.17742     -0.09173     -0.22331     -0.06017      0.16916      0.16703     -0.04978     -0.19042     -0.07799      0.12957
-      1.37500      1.00000      0.34375     -0.32275     -0.41408     -0.00703      0.32691      0.21188     -0.14495     -0.27882     -0.05220      0.21685      0.18976     -0.07375     -0.22392     -0.07996      0.15585      0.17876     -0.02740     -0.18714     -0.09932      0.11121
-      1.40000      1.00000      0.35000     -0.31625     -0.41781     -0.01872      0.32245      0.22251     -0.13176     -0.28116     -0.06876      0.20732      0.20104     -0.05518     -0.22271     -0.09909      0.14081      0.18839     -0.00454     -0.18101     -0.11908      0.09069
-      1.42500      1.00000      0.35625     -0.30963     -0.42134     -0.03046      0.31754      0.23278     -0.11817     -0.28262     -0.08513      0.19673      0.21119     -0.03613     -0.21970     -0.11740      0.12420      0.19578      0.01850     -0.17209     -0.13692      0.06837
-      1.45000      1.00000      0.36250     -0.30289     -0.42466     -0.04223      0.31218      0.24266     -0.10422     -0.28316     -0.10125      0.18511      0.22015     -0.01673     -0.21488     -0.13469      0.10616      0.20083      0.04141     -0.16049     -0.15252      0.04465
-      1.47500      1.00000      0.36875     -0.29604     -0.42777     -0.05402      0.30636      0.25213     -0.08993     -0.28279     -0.11703      0.17252      0.22784      0.00289     -0.20827     -0.15080      0.08688      0.20344      0.06386     -0.14635     -0.16559      0.01996
-      1.50000      1.00000      0.37500     -0.28906     -0.43066     -0.06583      0.30010      0.26117     -0.07534     -0.28150     -0.13243      0.15899      0.23421      0.02260     -0.19990     -0.16555      0.06655      0.20356      0.08555     -0.12987     -0.17588     -0.00524
-      1.52500      1.00000      0.38125     -0.28197     -0.43334     -0.07764      0.29339      0.26977     -0.06047     -0.27927     -0.14736      0.14460      0.23921      0.04225     -0.18984     -0.17881      0.04538      0.20116      0.10616     -0.11128     -0.18319     -0.03047
-      1.55000      1.00000      0.38750     -0.27477     -0.43579     -0.08944      0.28624      0.27789     -0.04537     -0.27612     -0.16177      0.12940      0.24279      0.06171     -0.17813     -0.19042      0.02360      0.19624      0.12540     -0.09085     -0.18736     -0.05526
-      1.57500      1.00000      0.39375     -0.26744     -0.43801     -0.10123      0.27866      0.28552     -0.03006     -0.27202     -0.17559      0.11346      0.24492      0.08083     -0.16487     -0.20026      0.00143      0.18883      0.14298     -0.06887     -0.18827     -0.07913
-      1.60000      1.00000      0.40000     -0.26000     -0.44000     -0.11300      0.27064      0.29264     -0.01459     -0.26700     -0.18876      0.09684      0.24555      0.09949     -0.15013     -0.20820     -0.02088      0.17900      0.15865     -0.04567     -0.18587     -0.10159
-      1.62500      1.00000      0.40625     -0.25244     -0.44176     -0.12473      0.26220      0.29922      0.00101     -0.26105     -0.20122      0.07963      0.24468      0.11753     -0.13404     -0.21415     -0.04310      0.16685      0.17214     -0.02160     -0.18017     -0.12220
-      1.65000      1.00000      0.41250     -0.24477     -0.44328     -0.13642      0.25333      0.30526      0.01671     -0.25418     -0.21290      0.06190      0.24229      0.13482     -0.11671     -0.21804     -0.06496      0.15249      0.18324      0.00296     -0.17122     -0.14054
-      1.67500      1.00000      0.41875     -0.23697     -0.44455     -0.14805      0.24405      0.31073      0.03246     -0.24640     -0.22375      0.04374      0.23838      0.15123     -0.09826     -0.21978     -0.08622      0.13609      0.19177      0.02762     -0.15916     -0.15620
-      1.70000      1.00000      0.42500     -0.22906     -0.44559     -0.15961      0.23437      0.31562      0.04823     -0.23774     -0.23372      0.02524      0.23295      0.16662     -0.07885     -0.21935     -0.10664      0.11783      0.19757      0.05199     -0.14414     -0.16885
-      1.72500      1.00000      0.43125     -0.22104     -0.44637     -0.17109      0.22428      0.31990      0.06396     -0.22819     -0.24274      0.00648      0.22601      0.18087     -0.05862     -0.21671     -0.12596      0.09791      0.20052      0.07567     -0.12642     -0.17820
-      1.75000      1.00000      0.43750     -0.21289     -0.44690     -0.18249      0.21381      0.32357      0.07963     -0.21780     -0.25077     -0.01244      0.21759      0.19385     -0.03775     -0.21186     -0.14396      0.07659      0.20054      0.09826     -0.10626     -0.18401
-      1.77500      1.00000      0.44375     -0.20463     -0.44717     -0.19379      0.20295      0.32660      0.09519     -0.20657     -0.25776     -0.03141      0.20772      0.20546     -0.01640     -0.20483     -0.16041      0.05411      0.19758      0.11938     -0.08402     -0.18612
-      1.80000      1.00000      0.45000     -0.19625     -0.44719     -0.20497      0.19172      0.32898      0.11060     -0.19454     -0.26367     -0.05035      0.19644      0.21559      0.00524     -0.19565     -0.17510      0.03075      0.19166      0.13866     -0.06007     -0.18443
-      1.82500      1.00000      0.45625     -0.18775     -0.44694     -0.21604      0.18013      0.33070      0.12581     -0.18173     -0.26845     -0.06915      0.18381      0.22413      0.02698     -0.18438     -0.18782      0.00683      0.18282      0.15574     -0.03482     -0.17894
-      1.85000      1.00000      0.46250     -0.17914     -0.44642     -0.22697      0.16819      0.33175      0.14079     -0.16819     -0.27208     -0.08772      0.16989      0.23101      0.04864     -0.17112     -0.19841     -0.01737      0.17115      0.17032     -0.00874     -0.16969
-      1.87500      1.00000      0.46875     -0.17041     -0.44563     -0.23775      0.15590      0.33211      0.15548     -0.15394     -0.27451     -0.10593      0.15475      0.23614      0.07002     -0.15597     -0.20670     -0.04150      0.15678      0.18210      0.01769     -0.15682
-      1.90000      1.00000      0.47500     -0.16156     -0.44457     -0.24838      0.14329      0.33177      0.16984     -0.13903     -0.27571     -0.12370      0.13847      0.23946      0.09092     -0.13907     -0.21257     -0.06525      0.13990      0.19084      0.04399     -0.14055
-      1.92500      1.00000      0.48125     -0.15260     -0.44323     -0.25883      0.13037      0.33072      0.18383     -0.12350     -0.27567     -0.14092      0.12114      0.24091      0.11114     -0.12055     -0.21590     -0.08829      0.12072      0.19635      0.06965     -0.12117
-      1.95000      1.00000      0.48750     -0.14352     -0.44161     -0.26911      0.11714      0.32895      0.19741     -0.10739     -0.27436     -0.15748      0.10286      0.24046      0.13049     -0.10060     -0.21661     -0.11028      0.09951      0.19848      0.09415     -0.09905
-      1.97500      1.00000      0.49375     -0.13432     -0.43970     -0.27919      0.10363      0.32646      0.21053     -0.09075     -0.27178     -0.17328      0.08373      0.23808      0.14877     -0.07941     -0.21466     -0.13091      0.07656      0.19714      0.11702     -0.07462
-      2.00000      1.00000      0.50000     -0.12500     -0.43750     -0.28906      0.08984      0.32324      0.22314     -0.07364     -0.26790     -0.18823      0.06387      0.23375      0.16580     -0.05717     -0.21002     -0.14986      0.05222      0.19230      0.13777     -0.04836
-      2.02500      1.00000      0.50625     -0.11557     -0.43501     -0.29872      0.07580      0.31928      0.23521     -0.05611     -0.26273     -0.20222      0.04341      0.22748      0.18140     -0.03413     -0.20271     -0.16683      0.02683      0.18398      0.15596     -0.02082
-      2.05000      1.00000      0.51250     -0.10602     -0.43222     -0.30814      0.06152      0.31458      0.24669     -0.03821     -0.25627     -0.21515      0.02247      0.21929      0.19539     -0.01051     -0.19277     -0.18157      0.00080      0.17228      0.17118      0.00741
-      2.07500      1.00000      0.51875     -0.09635     -0.42913     -0.31731      0.04702      0.30914      0.25753     -0.02002     -0.24852     -0.22694      0.00119      0.20920      0.20761      0.01344     -0.18029     -0.19380     -0.02547      0.15734      0.18308      0.03572
-      2.10000      1.00000      0.52500     -0.08656     -0.42574     -0.32623      0.03231      0.30295      0.26769     -0.00158     -0.23951     -0.23749     -0.02029      0.19728      0.21791      0.03744     -0.16538     -0.20332     -0.05156      0.13939      0.19136      0.06348
-      2.12500      1.00000      0.53125     -0.07666     -0.42204     -0.33487      0.01741      0.29602      0.27713      0.01703     -0.22925     -0.24672     -0.04182      0.18358      0.22616      0.06124     -0.14818     -0.20993     -0.07703      0.11870      0.19578      0.09005
-      2.15000      1.00000      0.53750     -0.06664     -0.41803     -0.34323      0.00235      0.28834      0.28581      0.03575     -0.21776     -0.25456     -0.06325      0.16819      0.23223      0.08456     -0.12888     -0.21349     -0.10145      0.09560      0.19618      0.11480
-      2.17500      1.00000      0.54375     -0.05650     -0.41371     -0.35129     -0.01286      0.27992      0.29369      0.05450     -0.20509     -0.26093     -0.08442      0.15120      0.23604      0.10712     -0.10769     -0.21388     -0.12439      0.07048      0.19247      0.13713
-      2.20000      1.00000      0.55000     -0.04625     -0.40906     -0.35904     -0.02819      0.27077      0.30074      0.07321     -0.19126     -0.26576     -0.10517      0.13274      0.23748      0.12864     -0.08486     -0.21103     -0.14544      0.04377      0.18466      0.15647
-      2.22500      1.00000      0.55625     -0.03588     -0.40410     -0.36645     -0.04363      0.26088      0.30690      0.09182     -0.17633     -0.26899     -0.12535      0.11293      0.23651      0.14886     -0.06066     -0.20493     -0.16419      0.01596      0.17284      0.17231
-      2.25000      1.00000      0.56250     -0.02539     -0.39880     -0.37353     -0.05916      0.25027      0.31215      0.11023     -0.16034     -0.27058     -0.14479      0.09192      0.23309      0.16751     -0.03539     -0.19560     -0.18028     -0.01244      0.15716      0.18420
-      2.27500      1.00000      0.56875     -0.01479     -0.39318     -0.38025     -0.07474      0.23895      0.31645      0.12838     -0.14336     -0.27047     -0.16334      0.06987      0.22720      0.18433     -0.00937     -0.18313     -0.19337     -0.04089      0.13790      0.19179
-      2.30000      1.00000      0.57500     -0.00406     -0.38723     -0.38660     -0.09035      0.22692      0.31976      0.14619     -0.12546     -0.26863     -0.18083      0.04695      0.21884      0.19908      0.01706     -0.16763     -0.20316     -0.06883      0.11540      0.19478
-      2.32500      1.00000      0.58125      0.00678     -0.38093     -0.39256     -0.10597      0.21421      0.32207      0.16357     -0.10670     -0.26504     -0.19711      0.02336      0.20806      0.21154      0.04353     -0.14930     -0.20942     -0.09569      0.09009      0.19302
-      2.35000      1.00000      0.58750      0.01773     -0.37430     -0.39813     -0.12158      0.20082      0.32332      0.18044     -0.08716     -0.25969     -0.21203     -0.00071      0.19492      0.22151      0.06967     -0.12836     -0.21196     -0.12090      0.06248      0.18644
-      2.37500      1.00000      0.59375      0.02881     -0.36732     -0.40328     -0.13715      0.18678      0.32351      0.19673     -0.06693     -0.25256     -0.22544     -0.02504      0.17951      0.22880      0.09510     -0.10509     -0.21064     -0.14393      0.03313      0.17509
-      2.40000      1.00000      0.60000      0.04000     -0.36000     -0.40800     -0.15264      0.17210      0.32260      0.21234     -0.04610     -0.24366     -0.23719     -0.04941      0.16193      0.23326      0.11945     -0.07982     -0.20539     -0.16424      0.00269      0.15917
-      2.42500      1.00000      0.60625      0.05131     -0.35232     -0.41227     -0.16804      0.15680      0.32057      0.22720     -0.02478     -0.23302     -0.24717     -0.07360      0.14234      0.23477      0.14232     -0.05293     -0.19624     -0.18134     -0.02818      0.13896
-      2.45000      1.00000      0.61250      0.06273     -0.34429     -0.41609     -0.18330      0.14091      0.31740      0.24122     -0.00305     -0.22065     -0.25524     -0.09737      0.12091      0.23324      0.16335     -0.02482     -0.18324     -0.19480     -0.05875      0.11489
-      2.47500      1.00000      0.61875      0.07428     -0.33590     -0.41943     -0.19841      0.12445      0.31307      0.25432      0.01895     -0.20661     -0.26129     -0.12048      0.09783      0.22861      0.18217      0.00407     -0.16657     -0.20425     -0.08830      0.08749
-      2.50000      1.00000      0.62500      0.08594     -0.32715     -0.42227     -0.21334      0.10744      0.30757      0.26642      0.04113     -0.19094     -0.26522     -0.14268      0.07333      0.22087      0.19845      0.03324     -0.14644     -0.20937     -0.11608      0.05742
-      2.52500      1.00000      0.63125      0.09771     -0.31803     -0.42461     -0.22804      0.08993      0.30089      0.27744      0.06335     -0.17372     -0.26694     -0.16373      0.04765      0.21004      0.21187      0.06221     -0.12317     -0.20994     -0.14138      0.02541
-      2.55000      1.00000      0.63750      0.10961     -0.30854     -0.42642     -0.24249      0.07194      0.29302      0.28730      0.08550     -0.15502     -0.26639     -0.18339      0.02106      0.19619      0.22214      0.09045     -0.09714     -0.20584     -0.16351     -0.00772
-      2.57500      1.00000      0.64375      0.12162     -0.29868     -0.42769     -0.25665      0.05351      0.28396      0.29593      0.10743     -0.13494     -0.26349     -0.20142     -0.00613      0.17942      0.22903      0.11745     -0.06879     -0.19703     -0.18183     -0.04108
-      2.60000      1.00000      0.65000      0.13375     -0.28844     -0.42841     -0.27049      0.03467      0.27371      0.30324      0.12902     -0.11358     -0.25823     -0.21760     -0.03363      0.15990      0.23232      0.14268     -0.03863     -0.18358     -0.19577     -0.07374
-      2.62500      1.00000      0.65625      0.14600     -0.27782     -0.42855     -0.28397      0.01547      0.26226      0.30917      0.15012     -0.09107     -0.25057     -0.23169     -0.06110      0.13781      0.23187      0.16562     -0.00724     -0.16567     -0.20485     -0.10476
-      2.65000      1.00000      0.66250      0.15836     -0.26681     -0.42810     -0.29706     -0.00406      0.24964      0.31364      0.17059     -0.06755     -0.24052     -0.24349     -0.08820      0.11341      0.22757      0.18579      0.02475     -0.14359     -0.20870     -0.13320
-      2.67500      1.00000      0.66875      0.17084     -0.25542     -0.42705     -0.30973     -0.02386      0.23584      0.31660      0.19029     -0.04315     -0.22809     -0.25280     -0.11457      0.08697      0.21938      0.20272      0.05668     -0.11775     -0.20704     -0.15814
-      2.70000      1.00000      0.67500      0.18344     -0.24363     -0.42537     -0.32192     -0.04390      0.22090      0.31799      0.20908     -0.01805     -0.21333     -0.25945     -0.13987      0.05884      0.20733      0.21598      0.08787     -0.08865     -0.19978     -0.17874
-      2.72500      1.00000      0.68125      0.19615     -0.23145     -0.42305     -0.33360     -0.06411      0.20483      0.31774      0.22679      0.00760     -0.19630     -0.26328     -0.16372      0.02937      0.19149      0.22521      0.11760     -0.05692     -0.18692     -0.19424
-      2.75000      1.00000      0.68750      0.20898     -0.21887     -0.42007     -0.34474     -0.08446      0.18766      0.31580      0.24330      0.03358     -0.17710     -0.26415     -0.18576     -0.00102      0.17202      0.23010      0.14517     -0.02325     -0.16865     -0.20402
-      2.77500      1.00000      0.69375      0.22193     -0.20589     -0.41641     -0.35528     -0.10487      0.16942      0.31214      0.25843      0.05972     -0.15584     -0.26196     -0.20564     -0.03189      0.14916      0.23039      0.16988      0.01157     -0.14531     -0.20757
-      2.80000      1.00000      0.70000      0.23500     -0.19250     -0.41206     -0.36520     -0.12529      0.15016      0.30670      0.27206      0.08581     -0.13266     -0.25664     -0.22302     -0.06277      0.12320      0.22594      0.19106      0.04666     -0.11739     -0.20457
-      2.82500      1.00000      0.70625      0.24818     -0.17870     -0.40700     -0.37444     -0.14565      0.12991      0.29947      0.28403      0.11161     -0.10773     -0.24813     -0.23757     -0.09317      0.09451      0.21668      0.20810      0.08114     -0.08556     -0.19491
-      2.85000      1.00000      0.71250      0.26148     -0.16449     -0.40121     -0.38296     -0.16590      0.10873      0.29042      0.29421      0.13691     -0.08124     -0.23644     -0.24898     -0.12257      0.06354      0.20262      0.22044      0.11404     -0.05061     -0.17865
-      2.87500      1.00000      0.71875      0.27490     -0.14986     -0.39467     -0.39072     -0.18596      0.08668      0.27952      0.30245      0.16146     -0.05341     -0.22158     -0.25697     -0.15045      0.03078      0.18390      0.22762      0.14443     -0.01349     -0.15611
-      2.90000      1.00000      0.72500      0.28844     -0.13480     -0.38736     -0.39766     -0.20576      0.06381      0.26679      0.30863      0.18502     -0.02448     -0.20362     -0.26130     -0.17627     -0.00320      0.16076      0.22926      0.17136      0.02474     -0.12781
-      2.92500      1.00000      0.73125      0.30209     -0.11933     -0.37927     -0.40375     -0.22522      0.04021      0.25221      0.31261      0.20735      0.00527     -0.18268     -0.26176     -0.19952     -0.03776      0.13355      0.22511      0.19395      0.06293     -0.09453
-      2.95000      1.00000      0.73750      0.31586     -0.10342     -0.37037     -0.40893     -0.24427      0.01596      0.23580      0.31430      0.22819      0.03556     -0.15891     -0.25820     -0.21969     -0.07225      0.10272      0.21506      0.21138      0.09984     -0.05722
-      2.97500      1.00000      0.74375      0.32975     -0.08709     -0.36066     -0.41316     -0.26281     -0.00887      0.21759      0.31357      0.24728      0.06605     -0.13252     -0.25051     -0.23627     -0.10593      0.06886      0.19911      0.22292      0.13424     -0.01709
-      3.00000      1.00000      0.75000      0.34375     -0.07031     -0.35010     -0.41638     -0.28078     -0.03418      0.19761      0.31033      0.26437      0.09642     -0.10374     -0.23863     -0.24883     -0.13808      0.03263      0.17746      0.22798      0.16485      0.02451
-      3.02500      1.00000      0.75625      0.35787     -0.05310     -0.33868     -0.41855     -0.29806     -0.05987      0.17592      0.30451      0.27921      0.12629     -0.07289     -0.22258     -0.25695     -0.16794     -0.00518      0.15046      0.22614      0.19049      0.06608
-      3.05000      1.00000      0.76250      0.37211     -0.03544     -0.32638     -0.41960     -0.31458     -0.08581      0.15257      0.29602      0.29155      0.15529     -0.04030     -0.20244     -0.26028     -0.19474     -0.04370      0.11861      0.21713      0.21004      0.10603
-      3.07500      1.00000      0.76875      0.38646     -0.01734     -0.31318     -0.41949     -0.33023     -0.11191      0.12765      0.28483      0.30115      0.18303     -0.00637     -0.17837     -0.25853     -0.21776     -0.08198      0.08262      0.20092      0.22252      0.14269
-      3.10000      1.00000      0.77500      0.40094      0.00121     -0.29906     -0.41816     -0.34492     -0.13801      0.10125      0.27090      0.30777      0.20909      0.02846     -0.15059     -0.25150     -0.23629     -0.11902      0.04334      0.17771      0.22715      0.17445
-      3.12500      1.00000      0.78125      0.41553      0.02022     -0.28400     -0.41555     -0.35853     -0.16399      0.07349      0.25421      0.31121      0.23306      0.06371     -0.11942     -0.23909     -0.24966     -0.15376      0.00179      0.14794      0.22337      0.19976
-      3.15000      1.00000      0.78750      0.43023      0.03968     -0.26799     -0.41162     -0.37095     -0.18970      0.04448      0.23478      0.31127      0.25452      0.09884     -0.08526     -0.22126     -0.25730     -0.18515     -0.04087      0.11228      0.21091      0.21721
-      3.17500      1.00000      0.79375      0.44506      0.05961     -0.25099     -0.40629     -0.38208     -0.21498      0.01438      0.21264      0.30776      0.27304      0.13328     -0.04859     -0.19814     -0.25872     -0.21212     -0.08334      0.07171      0.18980      0.22565
-      3.20000      1.00000      0.80000      0.46000      0.08000     -0.23300     -0.39952     -0.39180     -0.23965     -0.01666      0.18786      0.30053      0.28821      0.16644     -0.00998     -0.16995     -0.25354     -0.23366     -0.12424      0.02743      0.16042      0.22420
-      3.22500      1.00000      0.80625      0.47506      0.10086     -0.21399     -0.39124     -0.39997     -0.26354     -0.04843      0.16051      0.28947      0.29963      0.19768      0.02991     -0.13704     -0.24154     -0.24883     -0.16211     -0.01913      0.12354      0.21240
-      3.25000      1.00000      0.81250      0.49023      0.12219     -0.19393     -0.38138     -0.40649     -0.28646     -0.08073      0.13073      0.27448      0.30690      0.22634      0.07035     -0.09993     -0.22263     -0.25679     -0.19547     -0.06630      0.08029      0.19019
-      3.27500      1.00000      0.81875      0.50553      0.14400     -0.17282     -0.36989     -0.41121     -0.30821     -0.11334      0.09868      0.25552      0.30968      0.25175      0.11052     -0.05925     -0.19694     -0.25686     -0.22289     -0.11225      0.03219      0.15802
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+       0.3500       1.0000       0.0875      -0.4885      -0.1296       0.3465       0.1582      -0.2634      -0.1784       0.2012       0.1919      -0.1492      -0.1993       0.1033       0.2014      -0.0620      -0.1985       0.0244       0.1909       0.0094      -0.1793      -0.0395
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+       1.1500       1.0000       0.2875      -0.3760      -0.3718       0.0949       0.3466       0.1036      -0.2418      -0.2210       0.0949       0.2507       0.0513      -0.2015      -0.1588       0.0991       0.2033       0.0203      -0.1800      -0.1198       0.1034       0.1718
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+       1.2250       1.0000       0.3063      -0.3593      -0.3876       0.0618       0.3441       0.1417      -0.2143      -0.2471       0.0476       0.2501       0.1029      -0.1688      -0.1944       0.0419       0.2063       0.0831      -0.1447      -0.1647       0.0389       0.1797
+       1.2500       1.0000       0.3125      -0.3535      -0.3925       0.0505       0.3424       0.1541      -0.2041      -0.2544       0.0312       0.2475       0.1192      -0.1554      -0.2035       0.0217       0.2030       0.1026      -0.1289      -0.1752       0.0155       0.1758
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+       1.3000       1.0000       0.3250      -0.3416      -0.4017       0.0277       0.3376       0.1780      -0.1819      -0.2666      -0.0020       0.2387       0.1499      -0.1254      -0.2168      -0.0194       0.1901       0.1379      -0.0919      -0.1884      -0.0321       0.1586
+       1.3250       1.0000       0.3313      -0.3354      -0.4060       0.0162       0.3345       0.1896      -0.1700      -0.2715      -0.0187       0.2326       0.1641      -0.1090      -0.2209      -0.0399       0.1806       0.1534      -0.0714      -0.1908      -0.0555       0.1455
+       1.3500       1.0000       0.3375      -0.3291      -0.4101       0.0046       0.3309       0.2009      -0.1577      -0.2756      -0.0355       0.2253       0.1774      -0.0917      -0.2233      -0.0602       0.1692       0.1670      -0.0498      -0.1904      -0.0780       0.1296
+       1.3750       1.0000       0.3438      -0.3228      -0.4141      -0.0070       0.3269       0.2119      -0.1449      -0.2788      -0.0522       0.2168       0.1898      -0.0738      -0.2239      -0.0800       0.1558       0.1788      -0.0274      -0.1871      -0.0993       0.1112
+       1.4000       1.0000       0.3500      -0.3162      -0.4178      -0.0187       0.3225       0.2225      -0.1318      -0.2812      -0.0688       0.2073       0.2010      -0.0552      -0.2227      -0.0991       0.1408       0.1884      -0.0045      -0.1810      -0.1191       0.0907
+       1.4250       1.0000       0.3563      -0.3096      -0.4213      -0.0305       0.3175       0.2328      -0.1182      -0.2826      -0.0851       0.1967       0.2112      -0.0361      -0.2197      -0.1174       0.1242       0.1958       0.0185      -0.1721      -0.1369       0.0684
+       1.4500       1.0000       0.3625      -0.3029      -0.4247      -0.0422       0.3122       0.2427      -0.1042      -0.2832      -0.1012       0.1851       0.2201      -0.0167      -0.2149      -0.1347       0.1062       0.2008       0.0414      -0.1605      -0.1525       0.0447
+       1.4750       1.0000       0.3688      -0.2960      -0.4278      -0.0540       0.3064       0.2521      -0.0899      -0.2828      -0.1170       0.1725       0.2278       0.0029      -0.2083      -0.1508       0.0869       0.2034       0.0639      -0.1464      -0.1656       0.0200
+       1.5000       1.0000       0.3750      -0.2891      -0.4307      -0.0658       0.3001       0.2612      -0.0753      -0.2815      -0.1324       0.1590       0.2342       0.0226      -0.1999      -0.1656       0.0665       0.2036       0.0855      -0.1299      -0.1759      -0.0052
+       1.5250       1.0000       0.3813      -0.2820      -0.4333      -0.0776       0.2934       0.2698      -0.0605      -0.2793      -0.1474       0.1446       0.2392       0.0422      -0.1898      -0.1788       0.0454       0.2012       0.1062      -0.1113      -0.1832      -0.0305
+       1.5500       1.0000       0.3875      -0.2748      -0.4358      -0.0894       0.2862       0.2779      -0.0454      -0.2761      -0.1618       0.1294       0.2428       0.0617      -0.1781      -0.1904       0.0236       0.1962       0.1254      -0.0909      -0.1874      -0.0553
+       1.5750       1.0000       0.3938      -0.2674      -0.4380      -0.1012       0.2787       0.2855      -0.0301      -0.2720      -0.1756       0.1135       0.2449       0.0808      -0.1649      -0.2003       0.0014       0.1888       0.1430      -0.0689      -0.1883      -0.0791
+       1.6000       1.0000       0.4000      -0.2600      -0.4400      -0.1130       0.2706       0.2926      -0.0146      -0.2670      -0.1888       0.0968       0.2456       0.0995      -0.1501      -0.2082      -0.0209       0.1790       0.1586      -0.0457      -0.1859      -0.1016
+       1.6250       1.0000       0.4062      -0.2524      -0.4418      -0.1247       0.2622       0.2992       0.0010      -0.2610      -0.2012       0.0796       0.2447       0.1175      -0.1340      -0.2142      -0.0431       0.1668       0.1721      -0.0216      -0.1802      -0.1222
+       1.6500       1.0000       0.4125      -0.2448      -0.4433      -0.1364       0.2533       0.3053       0.0167      -0.2542      -0.2129       0.0619       0.2423       0.1348      -0.1167      -0.2180      -0.0650       0.1525       0.1832       0.0030      -0.1712      -0.1405
+       1.6750       1.0000       0.4188      -0.2370      -0.4446      -0.1480       0.2441       0.3107       0.0325      -0.2464      -0.2238       0.0437       0.2384       0.1512      -0.0983      -0.2198      -0.0862       0.1361       0.1918       0.0276      -0.1592      -0.1562
+       1.7000       1.0000       0.4250      -0.2291      -0.4456      -0.1596       0.2344       0.3156       0.0482      -0.2377      -0.2337       0.0252       0.2329       0.1666      -0.0788      -0.2193      -0.1066       0.1178       0.1976       0.0520      -0.1441      -0.1689
+       1.7250       1.0000       0.4313      -0.2210      -0.4464      -0.1711       0.2243       0.3199       0.0640      -0.2282      -0.2427       0.0065       0.2260       0.1809      -0.0586      -0.2167      -0.1260       0.0979       0.2005       0.0757      -0.1264      -0.1782
+       1.7500       1.0000       0.4375      -0.2129      -0.4469      -0.1825       0.2138       0.3236       0.0796      -0.2178      -0.2508      -0.0124       0.2176       0.1939      -0.0378      -0.2119      -0.1440       0.0766       0.2005       0.0983      -0.1063      -0.1840
+       1.7750       1.0000       0.4438      -0.2046      -0.4472      -0.1938       0.2030       0.3266       0.0952      -0.2066      -0.2578      -0.0314       0.2077       0.2055      -0.0164      -0.2048      -0.1604       0.0541       0.1976       0.1194      -0.0840      -0.1861
+       1.8000       1.0000       0.4500      -0.1962      -0.4472      -0.2050       0.1917       0.3290       0.1106      -0.1945      -0.2637      -0.0504       0.1964       0.2156       0.0052      -0.1956      -0.1751       0.0308       0.1917       0.1387      -0.0601      -0.1844
+       1.8250       1.0000       0.4563      -0.1878      -0.4469      -0.2160       0.1801       0.3307       0.1258      -0.1817      -0.2685      -0.0692       0.1838       0.2241       0.0270      -0.1844      -0.1878       0.0068       0.1828       0.1557      -0.0348      -0.1789
+       1.8500       1.0000       0.4625      -0.1791      -0.4464      -0.2270       0.1682       0.3317       0.1408      -0.1682      -0.2721      -0.0877       0.1699       0.2310       0.0486      -0.1711      -0.1984      -0.0174       0.1711       0.1703      -0.0087      -0.1697
+       1.8750       1.0000       0.4688      -0.1704      -0.4456      -0.2378       0.1559       0.3321       0.1555      -0.1539      -0.2745      -0.1059       0.1548       0.2361       0.0700      -0.1560      -0.2067      -0.0415       0.1568       0.1821       0.0177      -0.1568
+       1.9000       1.0000       0.4750      -0.1616      -0.4446      -0.2484       0.1433       0.3318       0.1698      -0.1390      -0.2757      -0.1237       0.1385       0.2395       0.0909      -0.1391      -0.2126      -0.0653       0.1399       0.1908       0.0440      -0.1405
+       1.9250       1.0000       0.4813      -0.1526      -0.4432      -0.2588       0.1304       0.3307       0.1838      -0.1235      -0.2757      -0.1409       0.1211       0.2409       0.1111      -0.1206      -0.2159      -0.0883       0.1207       0.1963       0.0696      -0.1212
+       1.9500       1.0000       0.4875      -0.1435      -0.4416      -0.2691       0.1171       0.3290       0.1974      -0.1074      -0.2744      -0.1575       0.1029       0.2405       0.1305      -0.1006      -0.2166      -0.1103       0.0995       0.1985       0.0942      -0.0991
+       1.9750       1.0000       0.4938      -0.1343      -0.4397      -0.2792       0.1036       0.3265       0.2105      -0.0908      -0.2718      -0.1733       0.0837       0.2381       0.1488      -0.0794      -0.2147      -0.1309       0.0766       0.1971       0.1170      -0.0746
+       2.0000       1.0000       0.5000      -0.1250      -0.4375      -0.2891       0.0898       0.3232       0.2231      -0.0736      -0.2679      -0.1882       0.0639       0.2338       0.1658      -0.0572      -0.2100      -0.1499       0.0522       0.1923       0.1378      -0.0484
+       2.0250       1.0000       0.5063      -0.1156      -0.4350      -0.2987       0.0758       0.3193       0.2352      -0.0561      -0.2627      -0.2022       0.0434       0.2275       0.1814      -0.0341      -0.2027      -0.1668       0.0268       0.1840       0.1560      -0.0208
+       2.0500       1.0000       0.5125      -0.1060      -0.4322      -0.3081       0.0615       0.3146       0.2467      -0.0382      -0.2563      -0.2151       0.0225       0.2193       0.1954      -0.0105      -0.1928      -0.1816       0.0008       0.1723       0.1712       0.0074
+       2.0750       1.0000       0.5188      -0.0963      -0.4291      -0.3173       0.0470       0.3091       0.2575      -0.0200      -0.2485      -0.2269       0.0012       0.2092       0.2076       0.0134      -0.1803      -0.1938      -0.0255       0.1573       0.1831       0.0357
+       2.1000       1.0000       0.5250      -0.0866      -0.4257      -0.3262       0.0323       0.3030       0.2677      -0.0016      -0.2395      -0.2375      -0.0203       0.1973       0.2179       0.0374      -0.1654      -0.2033      -0.0516       0.1394       0.1914       0.0635
+       2.1250       1.0000       0.5312      -0.0767      -0.4220      -0.3349       0.0174       0.2960       0.2771       0.0170      -0.2292      -0.2467      -0.0418       0.1836       0.2262       0.0612      -0.1482      -0.2099      -0.0770       0.1187       0.1958       0.0900
+       2.1500       1.0000       0.5375      -0.0666      -0.4180      -0.3432       0.0023       0.2883       0.2858       0.0357      -0.2178      -0.2546      -0.0632       0.1682       0.2322       0.0846      -0.1289      -0.2135      -0.1015       0.0956       0.1962       0.1148
+       2.1750       1.0000       0.5438      -0.0565      -0.4137      -0.3513      -0.0129       0.2799       0.2937       0.0545      -0.2051      -0.2609      -0.0844       0.1512       0.2360       0.1071      -0.1077      -0.2139      -0.1244       0.0705       0.1925       0.1371
+       2.2000       1.0000       0.5500      -0.0462      -0.4091      -0.3590      -0.0282       0.2708       0.3007       0.0732      -0.1913      -0.2658      -0.1052       0.1327       0.2375       0.1286      -0.0849      -0.2110      -0.1454       0.0438       0.1847       0.1565
+       2.2250       1.0000       0.5563      -0.0359      -0.4041      -0.3665      -0.0436       0.2609       0.3069       0.0918      -0.1763      -0.2690      -0.1254       0.1129       0.2365       0.1489      -0.0607      -0.2049      -0.1642       0.0160       0.1728       0.1723
+       2.2500       1.0000       0.5625      -0.0254      -0.3988      -0.3735      -0.0592       0.2503       0.3121       0.1102      -0.1603      -0.2706      -0.1448       0.0919       0.2331       0.1675      -0.0354      -0.1956      -0.1803      -0.0124       0.1572       0.1842
+       2.2750       1.0000       0.5688      -0.0148      -0.3932      -0.3802      -0.0747       0.2389       0.3164       0.1284      -0.1434      -0.2705      -0.1633       0.0699       0.2272       0.1843      -0.0094      -0.1831      -0.1934      -0.0409       0.1379       0.1918
+       2.3000       1.0000       0.5750      -0.0041      -0.3872      -0.3866      -0.0903       0.2269       0.3198       0.1462      -0.1255      -0.2686      -0.1808       0.0470       0.2188       0.1991       0.0171      -0.1676      -0.2032      -0.0688       0.1154       0.1948
+       2.3250       1.0000       0.5813       0.0068      -0.3809      -0.3926      -0.1060       0.2142       0.3221       0.1636      -0.1067      -0.2650      -0.1971       0.0234       0.2081       0.2115       0.0435      -0.1493      -0.2094      -0.0957       0.0901       0.1930
+       2.3500       1.0000       0.5875       0.0177      -0.3743      -0.3981      -0.1216       0.2008       0.3233       0.1804      -0.0872      -0.2597      -0.2120      -0.0007       0.1949       0.2215       0.0697      -0.1284      -0.2120      -0.1209       0.0625       0.1864
+       2.3750       1.0000       0.5938       0.0288      -0.3673      -0.4033      -0.1371       0.1868       0.3235       0.1967      -0.0669      -0.2526      -0.2254      -0.0250       0.1795       0.2288       0.0951      -0.1051      -0.2106      -0.1439       0.0331       0.1751
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+       2.4500       1.0000       0.6125       0.0627      -0.3443      -0.4161      -0.1833       0.1409       0.3174       0.2412      -0.0031      -0.2207      -0.2552      -0.0974       0.1209       0.2332       0.1633      -0.0248      -0.1832      -0.1948      -0.0588       0.1149
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+       2.5250       1.0000       0.6313       0.0977      -0.3180      -0.4246      -0.2280       0.0899       0.3009       0.2774       0.0634      -0.1737      -0.2669      -0.1637       0.0476       0.2100       0.2119       0.0622      -0.1232      -0.2099      -0.1414       0.0254
+       2.5500       1.0000       0.6375       0.1096      -0.3085      -0.4264      -0.2425       0.0719       0.2930       0.2873       0.0855      -0.1550      -0.2664      -0.1834       0.0211       0.1962       0.2221       0.0905      -0.0971      -0.2058      -0.1635      -0.0077
+       2.5750       1.0000       0.6438       0.1216      -0.2987      -0.4277      -0.2566       0.0535       0.2840       0.2959       0.1074      -0.1349      -0.2635      -0.2014      -0.0061       0.1794       0.2290       0.1175      -0.0688      -0.1970      -0.1818      -0.0411
+       2.6000       1.0000       0.6500       0.1338      -0.2884      -0.4284      -0.2705       0.0347       0.2737       0.3032       0.1290      -0.1136      -0.2582      -0.2176      -0.0336       0.1599       0.2323       0.1427      -0.0386      -0.1836      -0.1958      -0.0737
+       2.6250       1.0000       0.6562       0.1460      -0.2778      -0.4286      -0.2840       0.0155       0.2623       0.3092       0.1501      -0.0911      -0.2506      -0.2317      -0.0611       0.1378       0.2319       0.1656      -0.0072      -0.1657      -0.2049      -0.1048
+       2.6500       1.0000       0.6625       0.1584      -0.2668      -0.4281      -0.2971      -0.0041       0.2496       0.3136       0.1706      -0.0675      -0.2405      -0.2435      -0.0882       0.1134       0.2276       0.1858       0.0247      -0.1436      -0.2087      -0.1332
+       2.6750       1.0000       0.6688       0.1708      -0.2554      -0.4270      -0.3097      -0.0239       0.2358       0.3166       0.1903      -0.0432      -0.2281      -0.2528      -0.1146       0.0870       0.2194       0.2027       0.0567      -0.1177      -0.2070      -0.1581
+       2.7000       1.0000       0.6750       0.1834      -0.2436      -0.4254      -0.3219      -0.0439       0.2209       0.3180       0.2091      -0.0180      -0.2133      -0.2594      -0.1399       0.0588       0.2073       0.2160       0.0879      -0.0887      -0.1998      -0.1787
+       2.7250       1.0000       0.6813       0.1962      -0.2315      -0.4230      -0.3336      -0.0641       0.2048       0.3177       0.2268       0.0076      -0.1963      -0.2633      -0.1637       0.0294       0.1915       0.2252       0.1176      -0.0569      -0.1869      -0.1942
+       2.7500       1.0000       0.6875       0.2090      -0.2189      -0.4201      -0.3447      -0.0845       0.1877       0.3158       0.2433       0.0336      -0.1771      -0.2641      -0.1858      -0.0010       0.1720       0.2301       0.1452      -0.0232      -0.1687      -0.2040
+       2.7750       1.0000       0.6938       0.2219      -0.2059      -0.4164      -0.3553      -0.1049       0.1694       0.3121       0.2584       0.0597      -0.1558      -0.2620      -0.2056      -0.0319       0.1492       0.2304       0.1699       0.0116      -0.1453      -0.2076
+       2.8000       1.0000       0.7000       0.2350      -0.1925      -0.4121      -0.3652      -0.1253       0.1502       0.3067       0.2721       0.0858      -0.1327      -0.2566      -0.2230      -0.0628       0.1232       0.2259       0.1911       0.0467      -0.1174      -0.2046
+       2.8250       1.0000       0.7063       0.2482      -0.1787      -0.4070      -0.3744      -0.1457       0.1299       0.2995       0.2840       0.1116      -0.1077      -0.2481      -0.2376      -0.0932       0.0945       0.2167       0.2081       0.0811      -0.0856      -0.1949
+       2.8500       1.0000       0.7125       0.2615      -0.1645      -0.4012      -0.3830      -0.1659       0.1087       0.2904       0.2942       0.1369      -0.0812      -0.2364      -0.2490      -0.1226       0.0635       0.2026       0.2204       0.1140      -0.0506      -0.1787
+       2.8750       1.0000       0.7188       0.2749      -0.1499      -0.3947      -0.3907      -0.1860       0.0867       0.2795       0.3024       0.1615      -0.0534      -0.2216      -0.2570      -0.1504       0.0308       0.1839       0.2276       0.1444      -0.0135      -0.1561
+       2.9000       1.0000       0.7250       0.2884      -0.1348      -0.3874      -0.3977      -0.2058       0.0638       0.2668       0.3086       0.1850      -0.0245      -0.2036      -0.2613      -0.1763      -0.0032       0.1608       0.2293       0.1714       0.0247      -0.1278
+       2.9250       1.0000       0.7313       0.3021      -0.1193      -0.3793      -0.4038      -0.2252       0.0402       0.2522       0.3126       0.2074       0.0053      -0.1827      -0.2618      -0.1995      -0.0378       0.1335       0.2251       0.1940       0.0629      -0.0945
+       2.9500       1.0000       0.7375       0.3159      -0.1034      -0.3704      -0.4089      -0.2443       0.0160       0.2358       0.3143       0.2282       0.0356      -0.1589      -0.2582      -0.2197      -0.0722       0.1027       0.2151       0.2114       0.0998      -0.0572
+       2.9750       1.0000       0.7438       0.3297      -0.0871      -0.3607      -0.4132      -0.2628      -0.0089       0.2176       0.3136       0.2473       0.0661      -0.1325      -0.2505      -0.2363      -0.1059       0.0689       0.1991       0.2229       0.1342      -0.0171
+       3.0000       1.0000       0.7500       0.3438      -0.0703      -0.3501      -0.4164      -0.2808      -0.0342       0.1976       0.3103       0.2644       0.0964      -0.1037      -0.2386      -0.2488      -0.1381       0.0326       0.1775       0.2280       0.1649       0.0245
+       3.0250       1.0000       0.7563       0.3579      -0.0531      -0.3387      -0.4185      -0.2981      -0.0599       0.1759       0.3045       0.2792       0.1263      -0.0729      -0.2226      -0.2569      -0.1679      -0.0052       0.1505       0.2261       0.1905       0.0661
+       3.0500       1.0000       0.7625       0.3721      -0.0354      -0.3264      -0.4196      -0.3146      -0.0858       0.1526       0.2960       0.2916       0.1553      -0.0403      -0.2024      -0.2603      -0.1947      -0.0437       0.1186       0.2171       0.2100       0.1060
+       3.0750       1.0000       0.7688       0.3865      -0.0173      -0.3132      -0.4195      -0.3302      -0.1119       0.1277       0.2848       0.3011       0.1830      -0.0064      -0.1784      -0.2585      -0.2178      -0.0820       0.0826       0.2009       0.2225       0.1427
+       3.1000       1.0000       0.7750       0.4009       0.0012      -0.2991      -0.4182      -0.3449      -0.1380       0.1013       0.2709       0.3078       0.2091       0.0285      -0.1506      -0.2515      -0.2363      -0.1190       0.0433       0.1777       0.2272       0.1745
+       3.1250       1.0000       0.7812       0.4155       0.0202      -0.2840      -0.4156      -0.3585      -0.1640       0.0735       0.2542       0.3112       0.2331       0.0637      -0.1194      -0.2391      -0.2497      -0.1538       0.0018       0.1479       0.2234       0.1998
+       3.1500       1.0000       0.7875       0.4302       0.0397      -0.2680      -0.4116      -0.3710      -0.1897       0.0445       0.2348       0.3113       0.2545       0.0988      -0.0853      -0.2213      -0.2573      -0.1851      -0.0409       0.1123       0.2109       0.2172
+       3.1750       1.0000       0.7938       0.4451       0.0596      -0.2510      -0.4063      -0.3821      -0.2150       0.0144       0.2126       0.3078       0.2730       0.1333      -0.0486      -0.1981      -0.2587      -0.2121      -0.0833       0.0717       0.1898       0.2256
+       3.2000       1.0000       0.8000       0.4600       0.0800      -0.2330      -0.3995      -0.3918      -0.2397      -0.0167       0.1879       0.3005       0.2882       0.1664      -0.0100      -0.1699      -0.2535      -0.2337      -0.1242       0.0274       0.1604       0.2242
+       3.2250       1.0000       0.8062       0.4751       0.1009      -0.2140      -0.3912      -0.4000      -0.2635      -0.0484       0.1605       0.2895       0.2996       0.1977       0.0299      -0.1370      -0.2415      -0.2488      -0.1621      -0.0191       0.1235       0.2124
+       3.2500       1.0000       0.8125       0.4902       0.1222      -0.1939      -0.3814      -0.4065      -0.2865      -0.0807       0.1307       0.2745       0.3069       0.2263       0.0704      -0.0999      -0.2226      -0.2568      -0.1955      -0.0663       0.0803       0.1902
+       3.2750       1.0000       0.8188       0.5055       0.1440      -0.1728      -0.3699      -0.4112      -0.3082      -0.1133       0.0987       0.2555       0.3097       0.2517       0.1105      -0.0592      -0.1969      -0.2569      -0.2229      -0.1122       0.0322       0.1580
+       3.3000       1.0000       0.8250       0.5209       0.1663      -0.1506      -0.3567      -0.4140      -0.3286      -0.1460       0.0646       0.2326       0.3076       0.2732       0.1495      -0.0158      -0.1648      -0.2485      -0.2430      -0.1550      -0.0189       0.1169
+       3.3250       1.0000       0.8313       0.5365       0.1891      -0.1273      -0.3418      -0.4147      -0.3473      -0.1784       0.0286       0.2057       0.3005       0.2901       0.1864       0.0295      -0.1266      -0.2316      -0.2545      -0.1926      -0.0707       0.0684
+       3.3500       1.0000       0.8375       0.5521       0.2123      -0.1029      -0.3250      -0.4132      -0.3642      -0.2103      -0.0089       0.1750       0.2880       0.3018       0.2203       0.0755      -0.0833      -0.2060      -0.2564      -0.2231      -0.1209       0.0145
+       3.3750       1.0000       0.8438       0.5679       0.2361      -0.0773      -0.3063      -0.4094      -0.3789      -0.2413      -0.0477       0.1407       0.2700       0.3076       0.2500       0.1211      -0.0358      -0.1720      -0.2480      -0.2445      -0.1667      -0.0421
+       3.4000       1.0000       0.8500       0.5838       0.2603      -0.0506      -0.2857      -0.4030      -0.3913      -0.2710      -0.0873       0.1029       0.2464       0.3070       0.2745       0.1648       0.0147      -0.1303      -0.2289      -0.2552      -0.2056      -0.0983
+       3.4250       1.0000       0.8563       0.5997       0.2851      -0.0227      -0.2630      -0.3939      -0.4010      -0.2991      -0.1273       0.0621       0.2172       0.2996       0.2928       0.2053       0.0666      -0.0820      -0.1989      -0.2538      -0.2347      -0.1508
+       3.4500       1.0000       0.8625       0.6159       0.3103       0.0065      -0.2382      -0.3820      -0.4078      -0.3252      -0.1673       0.0185       0.1826       0.2848       0.3039       0.2410       0.1183      -0.0283      -0.1587      -0.2395      -0.2518      -0.1961
+       3.4750       1.0000       0.8687       0.6321       0.3360       0.0368      -0.2112      -0.3671      -0.4113      -0.3487      -0.2066      -0.0272       0.1427       0.2625       0.3069       0.2704       0.1677       0.0288      -0.1093      -0.2118      -0.2548      -0.2304
+       3.5000       1.0000       0.8750       0.6484       0.3623       0.0685      -0.1820      -0.3491      -0.4112      -0.3692      -0.2447      -0.0745       0.0980       0.2326       0.3010       0.2919       0.2129       0.0872      -0.0522      -0.1711      -0.2422      -0.2507
+       3.5250       1.0000       0.8813       0.6649       0.3891       0.1014      -0.1505      -0.3276      -0.4072      -0.3861      -0.2808      -0.1227       0.0489       0.1950       0.2854       0.3039       0.2515       0.1444       0.0104      -0.1186      -0.2134      -0.2540
+       3.5500       1.0000       0.8875       0.6815       0.4164       0.1355      -0.1165      -0.3026      -0.3988      -0.3989      -0.3142      -0.1708      -0.0038       0.1502       0.2598       0.3052       0.2812       0.1974       0.0755      -0.0562      -0.1687      -0.2385
+       3.5750       1.0000       0.8938       0.6982       0.4442       0.1711      -0.0801      -0.2738      -0.3859      -0.4070      -0.3441      -0.2180      -0.0592       0.0985       0.2239       0.2944       0.2998       0.2432       0.1397       0.0131      -0.1096      -0.2034
+       3.6000       1.0000       0.9000       0.7150       0.4725       0.2079      -0.0411      -0.2412      -0.3678      -0.4097      -0.3695      -0.2631      -0.1162       0.0407       0.1778       0.2708       0.3052       0.2783       0.1990       0.0854      -0.0388      -0.1493
+       3.6250       1.0000       0.9062       0.7319       0.5014       0.2462       0.0005      -0.2043      -0.3443      -0.4063      -0.3894      -0.3049      -0.1734      -0.0218       0.1221       0.2337       0.2954       0.2997       0.2491       0.1560       0.0393      -0.0788
+       3.6500       1.0000       0.9125       0.7490       0.5307       0.2858       0.0448      -0.1632      -0.3149      -0.3961      -0.4027      -0.3418      -0.2292      -0.0877       0.0578       0.1831       0.2691       0.3041       0.2853       0.2191       0.1190       0.0037
+       3.6750       1.0000       0.9188       0.7662       0.5607       0.3268       0.0920      -0.1174      -0.2792      -0.3783      -0.4082      -0.3722      -0.2817      -0.1548      -0.0136       0.1197       0.2253       0.2889       0.3031       0.2687       0.1935       0.0915
+       3.7000       1.0000       0.9250       0.7834       0.5911       0.3693       0.1420      -0.0669      -0.2367      -0.3520      -0.4046      -0.3943      -0.3284      -0.2209      -0.0897       0.0450       0.1643       0.2522       0.2982       0.2982       0.2546       0.1760
+       3.7250       1.0000       0.9312       0.8008       0.6221       0.4133       0.1950      -0.0114      -0.1869      -0.3164      -0.3904      -0.4060      -0.3669      -0.2827      -0.1676      -0.0385       0.0871       0.1932       0.2674       0.3016       0.2937       0.2468
+       3.7500       1.0000       0.9375       0.8184       0.6537       0.4587       0.2511       0.0493      -0.1294      -0.2705      -0.3641      -0.4051      -0.3940      -0.3366      -0.2432      -0.1271      -0.0035       0.1129       0.2087       0.2739       0.3022       0.2924
+       3.7750       1.0000       0.9438       0.8360       0.6858       0.5056       0.3103       0.1155      -0.0635      -0.2134      -0.3240      -0.3889      -0.4062      -0.3782      -0.3115      -0.2157      -0.1029       0.0141       0.1227       0.2118       0.2730       0.3013
+       3.8000       1.0000       0.9500       0.8538       0.7184       0.5541       0.3727       0.1875       0.0112      -0.1440      -0.2684      -0.3549      -0.3996      -0.4023      -0.3661      -0.2972      -0.2042      -0.0972       0.0130       0.1157       0.2018       0.2639
+       3.8250       1.0000       0.9563       0.8716       0.7516       0.6041       0.4385       0.2653       0.0954      -0.0612      -0.1953      -0.2998      -0.3697      -0.4028      -0.3995      -0.3627      -0.2976      -0.2115      -0.1124      -0.0092       0.0893       0.1752
+       3.8500       1.0000       0.9625       0.8896       0.7854       0.6557       0.5077       0.3495       0.1895       0.0362      -0.1027      -0.2203      -0.3115      -0.3727      -0.4023      -0.4007      -0.3701      -0.3146      -0.2394      -0.1510      -0.0562       0.0380
+       3.8750       1.0000       0.9688       0.9077       0.8197       0.7089       0.5804       0.4401       0.2942       0.1494       0.0118      -0.1127      -0.2192      -0.3037      -0.3634      -0.3969      -0.4043      -0.3867      -0.3467      -0.2878      -0.2145      -0.1318
+       3.9000       1.0000       0.9750       0.9259       0.8546       0.7638       0.6567       0.5374       0.4102       0.2797       0.1504       0.0269      -0.0866      -0.1865      -0.2698      -0.3341      -0.3780      -0.4008      -0.4028      -0.3852      -0.3497      -0.2989
+       3.9250       1.0000       0.9813       0.9443       0.8901       0.8203       0.7368       0.6418       0.5381       0.4284       0.3157       0.2031       0.0934      -0.0105      -0.1060      -0.1909      -0.2632      -0.3214      -0.3645      -0.3919      -0.4035      -0.3999
+       3.9500       1.0000       0.9875       0.9627       0.9262       0.8785       0.8206       0.7535       0.6785       0.5970       0.5105       0.4205       0.3286       0.2365       0.1458       0.0581      -0.0252      -0.1027      -0.1731      -0.2354      -0.2887      -0.3322
+       3.9750       1.0000       0.9937       0.9813       0.9628       0.9384       0.9083       0.8728       0.8323       0.7870       0.7375       0.6842       0.6276       0.5682       0.5065       0.4431       0.3786       0.3136       0.2485       0.1841       0.1208       0.0592
+       4.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.0250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.0500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.0750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.1000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.1250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.1500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.1750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.2000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.2250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.2500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.2750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.3000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.3250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.3500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.3750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.4000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.4250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.4500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.4750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.5000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.5250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.5500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.5750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.6000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.6250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.6500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.6750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.7000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.7250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.7500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.7750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.8000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.8250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.8500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.8750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.9000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.9250       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.9500       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       4.9750       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
+       5.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
diff --git a/regtest/ves/rt-bf-legendre/bf.values.data.reference b/regtest/ves/rt-bf-legendre/bf.values.data.reference
index fd9b1294db..4d8755ff5d 100644
--- a/regtest/ves/rt-bf-legendre/bf.values.data.reference
+++ b/regtest/ves/rt-bf-legendre/bf.values.data.reference
@@ -4,304 +4,304 @@
 #! SET max 4.0
 #! SET nbins  301
 #! SET periodic false
-    -4.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000
-    -3.973333     1.000000    -0.993333     0.980067    -0.960333     0.934328    -0.902313     0.864605    -0.821579     0.773662    -0.721327     0.665088    -0.605497     0.543135    -0.478607     0.412535    -0.345550     0.278288    -0.211382     0.145453    -0.081105     0.018920
-    -3.946667     1.000000    -0.986667     0.960267    -0.921327     0.870625    -0.809169     0.738175    -0.659045     0.573330    -0.482699     0.388903    -0.293735     0.198991    -0.106432     0.017748     0.065481    -0.141817     0.209992    -0.268935     0.317793    -0.355946
-    -3.920000     1.000000    -0.980000     0.940600    -0.882980     0.808861    -0.720446     0.620351    -0.511514     0.397099    -0.280396     0.164708    -0.053248    -0.050964     0.145200    -0.227105     0.294768    -0.346779     0.382268    -0.400919     0.402974    -0.389210
-    -3.893333     1.000000    -0.973333     0.921067    -0.845286     0.749004    -0.636026     0.510783    -0.378136     0.243163    -0.110939    -0.013684     0.126280    -0.223040     0.300918    -0.357758     0.392364    -0.404535     0.395049    -0.365607     0.318728    -0.257619
-    -3.866667     1.000000    -0.966667     0.901667    -0.808241     0.691024    -0.555789     0.409128    -0.258092     0.109805     0.028920    -0.151940     0.254108    -0.331528     0.381740    -0.403825     0.398413    -0.367609     0.314831    -0.244579     0.162148    -0.073299
-    -3.840000     1.000000    -0.960000     0.882400    -0.771840     0.634891    -0.479620     0.315055    -0.150596    -0.004601     0.142206    -0.255243     0.338513    -0.388891     0.405478    -0.389602     0.344654    -0.275805     0.189591    -0.093420    -0.004966     0.098045
-    -3.813333     1.000000    -0.953333     0.863267    -0.736079     0.580576    -0.407404     0.228239    -0.054888    -0.101596     0.231738    -0.328319     0.386869    -0.405936     0.387107    -0.334783     0.255743    -0.158519     0.052654     0.052107    -0.146620     0.223064
-    -3.786667     1.000000    -0.946667     0.844267    -0.700954     0.528047    -0.339029     0.148365     0.029757    -0.182638     0.300133    -0.375465     0.405720    -0.391980     0.339093    -0.255106     0.150414    -0.036723    -0.074083     0.171050    -0.245149     0.290047
-    -3.760000     1.000000    -0.940000     0.825400    -0.666460     0.477277    -0.274384     0.075125     0.104040    -0.249105     0.349819    -0.400583     0.400847    -0.354991     0.271703    -0.162923     0.042497     0.075343    -0.177476     0.253230    -0.295408     0.300915
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-    -3.520000     1.000000    -0.880000     0.661600    -0.383680     0.094667     0.156991    -0.332168     0.408294    -0.383038     0.273766    -0.113003    -0.059034     0.203156    -0.289310     0.302355    -0.244385     0.133218     0.002442    -0.129995     0.220457    -0.254809
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-    -3.466667     1.000000    -0.866667     0.626667    -0.327407     0.026568     0.220480    -0.372458     0.410497    -0.341157     0.193601    -0.011754    -0.156553     0.270826    -0.306867     0.261424    -0.151622     0.009513     0.126698    -0.222495     0.255479    -0.220389
-    -3.440000     1.000000    -0.860000     0.609400    -0.300140    -0.005339     0.248377    -0.387159     0.405453    -0.315029     0.151345     0.036229    -0.197068     0.291623    -0.300391     0.227427    -0.097771    -0.050303     0.175995    -0.246795     0.246585    -0.179067
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-    -3.386667     1.000000    -0.846667     0.575267    -0.247321    -0.065003     0.296921    -0.406719     0.385013    -0.255329     0.066103     0.123458    -0.259646     0.308179    -0.262105     0.141814     0.012498    -0.153452     0.240440    -0.250909     0.185906    -0.068568
-    -3.360000     1.000000    -0.840000     0.558400    -0.221760    -0.092813     0.317741    -0.411977     0.370335    -0.222797     0.024319     0.161705    -0.281424     0.304863    -0.232695     0.093879     0.064723    -0.193348     0.254355    -0.232840     0.139910    -0.007974
-    -3.333333     1.000000    -0.833333     0.541667    -0.196759    -0.119309     0.336372    -0.414476     0.353133    -0.189104    -0.016233     0.195895    -0.296895     0.294636    -0.198116     0.044811     0.112713    -0.223995     0.256262    -0.203688     0.087772     0.050874
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-    -3.280000     1.000000    -0.820000     0.508600    -0.148420    -0.168467     0.367394    -0.411926     0.312395    -0.119873    -0.092015     0.251245    -0.309663     0.256378    -0.118447    -0.050751     0.191007    -0.255884     0.227535    -0.121124    -0.022143     0.150475
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-    -3.066667     1.000000    -0.766667     0.381667     0.023426    -0.317680     0.419657    -0.325119     0.103201     0.136128    -0.288867     0.298268    -0.173950    -0.017803     0.186817    -0.259691     0.210557    -0.069305    -0.095030     0.207119    -0.219197     0.130936
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-    -0.426667     1.000000    -0.106667    -0.482933     0.156966     0.332900    -0.189489    -0.240361     0.210034     0.168309    -0.220608    -0.106768     0.222294     0.052424    -0.215949    -0.004256     0.202430    -0.037846    -0.182686     0.073634     0.157775    -0.102769
-    -0.400000     1.000000    -0.100000    -0.485000     0.147500     0.337938    -0.178829    -0.248829     0.199493     0.180321    -0.211388    -0.122125     0.215485     0.070647    -0.212495    -0.024619     0.203089    -0.016268    -0.187984     0.051917     0.167980    -0.082077
-    -0.373333     1.000000    -0.093333    -0.486933     0.137967     0.342665    -0.167942    -0.256818     0.188465     0.191734    -0.201327    -0.136859     0.207410     0.088351    -0.207313    -0.044723     0.201562     0.005479    -0.190698     0.029434     0.175312    -0.059869
-    -0.346667     1.000000    -0.086667    -0.488733     0.128373     0.347080    -0.156843    -0.264313     0.176978     0.202515    -0.190466    -0.150900     0.198118     0.105415    -0.200448    -0.064382     0.197872     0.027132    -0.190797     0.006528     0.179653    -0.036563
-    -0.320000     1.000000    -0.080000    -0.490400     0.118720     0.351179    -0.145546    -0.271303     0.165061     0.212631    -0.178852    -0.164182     0.187668     0.121724    -0.191959    -0.083413     0.192063     0.048430    -0.188286    -0.016451     0.180939    -0.012598
-    -0.293333     1.000000    -0.073333    -0.491933     0.109014     0.354960    -0.134066    -0.277775     0.152744     0.222051    -0.166531    -0.176643     0.176122     0.137168    -0.181918    -0.101642     0.184201     0.069117    -0.183204    -0.039154     0.179153     0.011577
-    -0.266667     1.000000    -0.066667    -0.493333     0.099259     0.358420    -0.122418    -0.283721     0.140057     0.230749    -0.153552    -0.188224     0.163549     0.151641    -0.170409    -0.118899     0.174373     0.088945    -0.175627    -0.061237     0.174333     0.035512
-    -0.240000     1.000000    -0.060000    -0.494600     0.089460     0.361557    -0.110616    -0.289129     0.127031     0.238697    -0.139969    -0.198871     0.150024     0.165046    -0.157528    -0.135029     0.162689     0.107677    -0.165660    -0.082368     0.166565     0.058761
-    -0.213333     1.000000    -0.053333    -0.495733     0.079621     0.364369    -0.098676    -0.293992     0.113699     0.245873    -0.125835    -0.208535     0.135628     0.177293    -0.143379    -0.149881     0.149275     0.125089    -0.153444    -0.102227     0.155986     0.080893
-    -0.186667     1.000000    -0.046667    -0.496733     0.069746     0.366854    -0.086612    -0.298302     0.100092     0.252256    -0.111207    -0.217170     0.120445     0.188299    -0.128078    -0.163322     0.134275     0.140974    -0.139147    -0.120516     0.142776     0.101497
-    -0.160000     1.000000    -0.040000    -0.497600     0.059840     0.369011    -0.074441    -0.302050     0.086244     0.257826    -0.096142    -0.224736     0.104563     0.197992    -0.111750    -0.175229     0.117851     0.155144    -0.122965    -0.136960     0.127162     0.120194
-    -0.133333     1.000000    -0.033333    -0.498333     0.049907     0.370839    -0.062176    -0.305233     0.072189     0.262567    -0.080700    -0.231199     0.088077     0.206305    -0.094526    -0.185493     0.100178     0.167429    -0.105119    -0.151315     0.109409     0.136637
-    -0.106667     1.000000    -0.026667    -0.498933     0.039953     0.372336    -0.049834    -0.307843     0.057961     0.266465    -0.064942    -0.236528     0.071080     0.213184    -0.076545    -0.194020     0.081445     0.177686    -0.085852    -0.163363     0.089817     0.150524
-    -0.080000     1.000000    -0.020000    -0.499400     0.029980     0.373501    -0.037430    -0.309878     0.043593     0.269509    -0.048930    -0.240698     0.053673     0.218583    -0.057951    -0.200734     0.061849     0.185792    -0.065424    -0.172926     0.068716     0.161600
-    -0.053333     1.000000    -0.013333    -0.499733     0.019994     0.374333    -0.024979    -0.311334     0.029120     0.271689    -0.032727    -0.243691     0.035955     0.222465    -0.038893    -0.205574     0.041600     0.191651    -0.044113    -0.179860     0.046461     0.169659
-    -0.026667     1.000000    -0.006667    -0.499933     0.009999     0.374833    -0.012497    -0.312208     0.014578     0.273000    -0.016396    -0.245492     0.018030     0.224804    -0.019525    -0.208496     0.020910     0.195195    -0.022206    -0.184063     0.023427     0.174555
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-     0.906667     1.000000     0.226667    -0.422933    -0.310886     0.193882     0.327813    -0.025344    -0.291651    -0.101776     0.215670     0.184480    -0.116234    -0.219604     0.011568     0.208975     0.080780    -0.160438    -0.146621     0.086903     0.177264    -0.004207
-     0.933333     1.000000     0.233333    -0.418333    -0.318241     0.183802     0.331789    -0.011236    -0.289260    -0.116720     0.205677     0.196231    -0.099567    -0.224407    -0.008788     0.204423     0.100419    -0.146249    -0.160755     0.065189     0.181915     0.020842
-     0.960000     1.000000     0.240000    -0.413600    -0.325440     0.173515     0.335311     0.002941    -0.286098    -0.131317     0.194779     0.207005    -0.082226    -0.227578    -0.029135     0.197837     0.118989    -0.130142    -0.172621     0.042356     0.183332     0.045561
-     0.986667     1.000000     0.246667    -0.408733    -0.332479     0.163030     0.338369     0.017160    -0.282169    -0.145518     0.183017     0.216740    -0.064314    -0.229085    -0.049302     0.189268     0.136275    -0.112311    -0.182036     0.018762     0.181467     0.069462
-     1.013333     1.000000     0.253333    -0.403733    -0.339354     0.152353     0.340956     0.031394    -0.277478    -0.159272     0.170432     0.225380    -0.045937    -0.228903    -0.069114     0.178786     0.152071    -0.092970    -0.188845    -0.005219     0.176331     0.092066
-     1.040000     1.000000     0.260000    -0.398600    -0.346060     0.141493     0.343067     0.045618    -0.272030    -0.172530     0.157073     0.232871    -0.027205    -0.227022    -0.088399     0.166481     0.166190    -0.072357    -0.192933    -0.029201     0.167994     0.112914
-     1.066667     1.000000     0.266667    -0.393333    -0.352593     0.130457     0.344693     0.059803    -0.265835    -0.185245     0.142989     0.239168    -0.008232    -0.223445    -0.106989     0.152462     0.178458    -0.050729    -0.194221    -0.052796     0.156582     0.131579
-     1.093333     1.000000     0.273333    -0.387933    -0.358947     0.119253     0.345831     0.073922    -0.258902    -0.197369     0.128235     0.244228     0.010866    -0.218183    -0.124716     0.136856     0.188723    -0.028358    -0.192668    -0.075617     0.142278     0.147670
-     1.120000     1.000000     0.280000    -0.382400    -0.365120     0.107891     0.346473     0.087947    -0.251245    -0.208857     0.112866     0.248016     0.029970    -0.211264    -0.141422     0.119806     0.196849    -0.005527    -0.188274    -0.097284     0.125319     0.160845
-     1.146667     1.000000     0.286667    -0.376733    -0.371106     0.096379     0.346616     0.101851    -0.242876    -0.219665     0.096945     0.250502     0.048961    -0.202725    -0.156953     0.101472     0.202728     0.017468    -0.181082    -0.117434     0.105994     0.170813
-     1.173333     1.000000     0.293333    -0.370933    -0.376901     0.084724     0.346255     0.115605    -0.233813    -0.229751     0.080535     0.251661     0.067717    -0.192617    -0.171164     0.082029     0.206272     0.040329    -0.171175    -0.135722     0.084638     0.177348
-     1.200000     1.000000     0.300000    -0.365000    -0.382500     0.072937     0.345386     0.129181    -0.224073    -0.239075     0.063700     0.251476     0.086118    -0.181002    -0.183918     0.061664     0.207422     0.062754    -0.158675    -0.151828     0.061624     0.180287
-     1.226667     1.000000     0.306667    -0.358933    -0.387899     0.061027     0.344007     0.142552    -0.213676    -0.247597     0.046512     0.249938     0.104044    -0.167955    -0.195091     0.040576     0.206142     0.084443    -0.143747    -0.165468     0.037366     0.179539
-     1.253333     1.000000     0.313333    -0.352733    -0.393094     0.049003     0.342113     0.155689    -0.202644    -0.255281     0.029039     0.247041     0.121376    -0.153561    -0.204570     0.018974     0.202426     0.105101    -0.126592    -0.176390     0.012301     0.175086
-     1.280000     1.000000     0.320000    -0.346400    -0.398080     0.036875     0.339704     0.168564    -0.191000    -0.262093     0.011357     0.242789     0.137997    -0.137918    -0.212255    -0.002925     0.196295     0.124445    -0.107446    -0.184387    -0.013111     0.166986
-     1.306667     1.000000     0.326667    -0.339933    -0.402853     0.024653     0.336778     0.181149    -0.178770    -0.268002    -0.006460     0.237192     0.153794    -0.121133    -0.218061    -0.024897     0.187799     0.142202    -0.086579    -0.189296    -0.038397     0.155373
-     1.333333     1.000000     0.333333    -0.333333    -0.407407     0.012346     0.333333     0.193416    -0.165981    -0.272977    -0.024336     0.230266     0.168657    -0.103325    -0.221917    -0.046716     0.177016     0.158120    -0.064291    -0.191005    -0.063079     0.140454
-     1.360000     1.000000     0.340000    -0.326600    -0.411740    -0.000035     0.329370     0.205337    -0.152662    -0.276992    -0.042191     0.222037     0.182478    -0.084620    -0.223769    -0.068153     0.164052     0.171963    -0.040906    -0.189453    -0.086685     0.122508
-     1.386667     1.000000     0.346667    -0.319733    -0.415846    -0.012480     0.324889     0.216885    -0.138844    -0.280023    -0.059946     0.212536     0.195157    -0.065154    -0.223581    -0.088980     0.149039     0.183523    -0.016772    -0.184633    -0.108754     0.101883
-     1.413333     1.000000     0.353333    -0.312733    -0.419721    -0.024977     0.319891     0.228033    -0.124559    -0.282049    -0.077522     0.201801     0.206599    -0.045071    -0.221332    -0.108970     0.132138     0.192619     0.007749    -0.176594    -0.128850     0.078986
-     1.440000     1.000000     0.360000    -0.305600    -0.423360    -0.037517     0.314377     0.238753    -0.109843    -0.283053    -0.094838     0.189878     0.216714    -0.024522    -0.217021    -0.127904     0.113532     0.199098     0.032281    -0.165440    -0.146565     0.054280
-     1.466667     1.000000     0.366667    -0.298333    -0.426759    -0.050087     0.308350     0.249019    -0.094730    -0.283018    -0.111812     0.176821     0.225422    -0.003664    -0.210665    -0.145568     0.093429     0.202844     0.056444    -0.151333    -0.161530     0.028272
-     1.493333     1.000000     0.373333    -0.290933    -0.429914    -0.062677     0.301812     0.258805    -0.079258    -0.281935    -0.128365     0.162688     0.232647     0.017341    -0.202301    -0.161759     0.072060     0.203773     0.079854    -0.134484    -0.173424     0.001507
-     1.520000     1.000000     0.380000    -0.283400    -0.432820    -0.075275     0.294768     0.268084    -0.063467    -0.279794    -0.144415     0.147547     0.238325     0.038328    -0.191983    -0.176287     0.049672     0.201840     0.102136    -0.115159    -0.181979    -0.025445
-     1.546667     1.000000     0.386667    -0.275733    -0.435473    -0.087870     0.287221     0.276832    -0.047397    -0.276591    -0.159883     0.131471     0.242398     0.059129    -0.179785    -0.188973     0.026531     0.197039     0.122924    -0.093671    -0.186987    -0.052001
-     1.573333     1.000000     0.393333    -0.267933    -0.437867    -0.100449     0.279176     0.285024    -0.031090    -0.272325    -0.174692     0.114540     0.244820     0.079572    -0.165798    -0.199658     0.002916     0.189402     0.141869    -0.070376    -0.188308    -0.077575
-     1.600000     1.000000     0.400000    -0.260000    -0.440000    -0.113000     0.270640     0.292636    -0.014590    -0.266999    -0.188764     0.096839     0.245553     0.099488    -0.150135    -0.208200    -0.020882     0.179004     0.158645    -0.045669    -0.185869    -0.101593
-     1.626667     1.000000     0.406667    -0.251933    -0.441866    -0.125511     0.261619     0.299644     0.002058    -0.260619    -0.202023     0.078460     0.244572     0.118708    -0.132923    -0.214478    -0.044566     0.165959     0.172954    -0.019977    -0.179672    -0.123502
-     1.653333     1.000000     0.413333    -0.243733    -0.443461    -0.137970     0.252119     0.306025     0.018809    -0.253195    -0.214399     0.059501     0.241860     0.137064    -0.114307    -0.218393    -0.067833     0.150420     0.184533     0.006247    -0.169793    -0.142787
-     1.680000     1.000000     0.420000    -0.235400    -0.444780    -0.150363     0.242149     0.311758     0.035614    -0.244742    -0.225819     0.040064     0.237414     0.154393    -0.094449    -0.219869    -0.090381     0.132580     0.193156     0.032530    -0.156384    -0.158982
-     1.706667     1.000000     0.426667    -0.226933    -0.445819    -0.162678     0.231718     0.316821     0.052427    -0.235277    -0.236217     0.020256     0.231242     0.170537    -0.073526    -0.218857    -0.111908     0.112668     0.198641     0.058390    -0.139671    -0.171677
-     1.733333     1.000000     0.433333    -0.218333    -0.446574    -0.174902     0.220836     0.321193     0.069196    -0.224822    -0.245529     0.000188     0.223363     0.185344    -0.051729    -0.215335    -0.132123     0.090948     0.200855     0.083343    -0.119954    -0.180537
-     1.760000     1.000000     0.440000    -0.209600    -0.447040    -0.187021     0.209512     0.324857     0.085873    -0.213404    -0.253694    -0.020024     0.213811     0.198669    -0.029259    -0.209307    -0.150742     0.067717     0.199714     0.106911    -0.097597    -0.185303
-     1.786667     1.000000     0.446667    -0.200733    -0.447213    -0.199021     0.197757     0.327792     0.102405    -0.201054    -0.260657    -0.040262     0.202628     0.210379    -0.006331    -0.200806    -0.167498     0.043300     0.195188     0.128631    -0.073029    -0.185808
-     1.813333     1.000000     0.453333    -0.191733    -0.447087    -0.210889     0.185584     0.329982     0.118741    -0.187804    -0.266364    -0.060404     0.189872     0.220348     0.016832    -0.189893    -0.182141     0.018044     0.187306     0.148064    -0.046735    -0.181975
-     1.840000     1.000000     0.460000    -0.182600    -0.446660    -0.222611     0.173006     0.331411     0.134829    -0.173695    -0.270769    -0.080327     0.175612     0.228465     0.040000    -0.176660    -0.194443    -0.007678     0.176149     0.164807    -0.019245    -0.173830
-     1.866667     1.000000     0.466667    -0.173333    -0.445926    -0.234173     0.160036     0.332063     0.150615    -0.158767    -0.273830    -0.099906     0.159930     0.234629     0.062937    -0.161227    -0.204203    -0.033484     0.161859     0.178495     0.008872    -0.161497
-     1.893333     1.000000     0.473333    -0.163933    -0.444881    -0.245560     0.146688     0.331925     0.166046    -0.143069    -0.275511    -0.119014     0.142919     0.238755     0.085403    -0.143740    -0.211248    -0.058975     0.144634     0.188816     0.037020    -0.145205
-     1.920000     1.000000     0.480000    -0.154400    -0.443520    -0.256757     0.132978     0.330985     0.181068    -0.126650    -0.275779    -0.137525     0.124685     0.240775     0.107160    -0.124377    -0.215438    -0.083754     0.124727     0.195512     0.064590    -0.125280
-     1.946667     1.000000     0.486667    -0.144733    -0.441839    -0.267750     0.118923     0.329230     0.195628    -0.109566    -0.274611    -0.155314     0.105345     0.240635     0.127968    -0.103340    -0.216668    -0.107419     0.102444     0.198393     0.090969    -0.102144
-     1.973333     1.000000     0.493333    -0.134933    -0.439834    -0.278523     0.104538     0.326652     0.209671    -0.091875    -0.271988    -0.172256     0.085028     0.238300     0.147592    -0.080855    -0.214871    -0.129579     0.078140     0.197337     0.115554    -0.076307
-     2.000000     1.000000     0.500000    -0.125000    -0.437500    -0.289062     0.089844     0.323242     0.223145    -0.073639    -0.267899    -0.188229     0.063871     0.233753     0.165804    -0.057174    -0.210019    -0.149855     0.052217     0.192296     0.137767    -0.048358
-     2.026667     1.000000     0.506667    -0.114933    -0.434833    -0.299352     0.074857     0.318994     0.235995    -0.054925    -0.262338    -0.203112     0.042025     0.226996     0.182384    -0.032567    -0.202126    -0.167889     0.025113     0.183303     0.157067    -0.018955
-     2.053333     1.000000     0.513333    -0.104733    -0.431827    -0.309375     0.059599     0.313902     0.248168    -0.035803    -0.255309    -0.216789     0.019646     0.218053     0.197123    -0.007326    -0.191252    -0.183348    -0.002699     0.170468     0.172965     0.011193
-     2.080000     1.000000     0.520000    -0.094400    -0.428480    -0.319117     0.044091     0.307964     0.259613    -0.016346    -0.246822    -0.229149    -0.003099     0.206965     0.209825     0.018243    -0.177497    -0.195931    -0.030719     0.153985     0.185033     0.041337
-     2.106667     1.000000     0.526667    -0.083933    -0.424786    -0.328561     0.028353     0.301177     0.270277     0.003369    -0.236895    -0.240085    -0.026035     0.193797     0.220314     0.043822    -0.161006    -0.205376    -0.058432     0.134128     0.192920     0.070707
-     2.133333     1.000000     0.533333    -0.073333    -0.420741    -0.337691     0.012409     0.293543     0.280111     0.023261    -0.225554    -0.249496    -0.048983     0.178633     0.228429     0.069082    -0.141969    -0.211466    -0.085311     0.111247     0.196362     0.098532
-     2.160000     1.000000     0.540000    -0.062600    -0.416340    -0.346491    -0.003718     0.285062     0.289063     0.043247    -0.212833    -0.257289    -0.071757     0.161580     0.234032     0.093689    -0.120618    -0.214030    -0.110831     0.085767     0.195189     0.124055
-     2.186667     1.000000     0.546667    -0.051733    -0.411579    -0.354944    -0.020002     0.275741     0.297087     0.063241    -0.198775    -0.263378    -0.094166     0.142765     0.237008     0.117307    -0.097227    -0.212955    -0.134475     0.058182     0.189336     0.146559
-     2.213333     1.000000     0.553333    -0.040733    -0.406454    -0.363033    -0.036418     0.265584     0.304134     0.083153    -0.183431    -0.267685    -0.116017     0.122335     0.237270     0.139604    -0.072107    -0.208183    -0.155748     0.029044     0.178847     0.165384
-     2.240000     1.000000     0.560000    -0.029600    -0.400960    -0.370741    -0.052939     0.254600     0.310160     0.102893    -0.166860    -0.270143    -0.137116     0.100459     0.234756     0.160253    -0.045605    -0.199719    -0.174183    -0.001043     0.163878     0.179946
-     2.266667     1.000000     0.566667    -0.018333    -0.395093    -0.378050    -0.069537     0.242800     0.315122     0.122367    -0.149131    -0.270694    -0.157268     0.077325     0.229436     0.178938    -0.018103    -0.187630    -0.189355    -0.031435     0.144700     0.189757
-     2.293333     1.000000     0.573333    -0.006933    -0.388847    -0.384944    -0.086184     0.230198     0.318977     0.141478    -0.130320    -0.269292    -0.176280     0.053139     0.221309     0.195361     0.009992    -0.172052    -0.200888    -0.061459     0.121696     0.194442
-     2.320000     1.000000     0.580000     0.004600    -0.382220    -0.391403    -0.102849     0.216807     0.321688     0.160130    -0.110514    -0.265903    -0.193960     0.028125     0.210411     0.209243     0.038248    -0.153184    -0.208466    -0.090429     0.095357     0.193756
-     2.346667     1.000000     0.586667     0.016267    -0.375206    -0.397411    -0.119502     0.202645     0.323217     0.178224    -0.089805    -0.260505    -0.210124     0.002523     0.196807     0.220330     0.066217    -0.131293    -0.211842    -0.117657     0.066274     0.187592
-     2.373333     1.000000     0.593333     0.028067    -0.367801    -0.402950    -0.136110     0.187734     0.323531     0.195661    -0.068298    -0.253089    -0.224592    -0.023412     0.180602     0.228400     0.093438    -0.106709    -0.210846    -0.142473     0.035130     0.175995
-     2.400000     1.000000     0.600000     0.040000    -0.360000    -0.408000    -0.152640     0.172096     0.322598     0.212339    -0.046103    -0.243663    -0.237193    -0.049414     0.161931     0.233262     0.119448    -0.079824    -0.205394    -0.164236     0.002686     0.159168
-     2.426667     1.000000     0.606667     0.052067    -0.351799    -0.412544    -0.169058     0.155756     0.320392     0.228160    -0.023339    -0.232246    -0.247765    -0.075204     0.140968     0.234765     0.143783    -0.051087    -0.195488    -0.182355    -0.030235     0.137469
-     2.453333     1.000000     0.613333     0.064267    -0.343194    -0.416562    -0.185329     0.138743     0.316888     0.243021    -0.000134    -0.218875    -0.256161    -0.100496     0.117922     0.232803     0.165992    -0.020999    -0.181229    -0.196300    -0.062767     0.111415
-     2.480000     1.000000     0.620000     0.076600    -0.334180    -0.420035    -0.201415     0.121087     0.312065     0.256824     0.023379    -0.203602    -0.262244    -0.124998     0.093035     0.227313     0.185640     0.009894    -0.162812    -0.205623    -0.094020     0.081672
-     2.506667     1.000000     0.626667     0.089067    -0.324753    -0.422945    -0.217280     0.102824     0.305907     0.269470     0.047056    -0.186496    -0.265895    -0.148415     0.066583     0.218283     0.202319     0.041008    -0.140533    -0.209971    -0.123102     0.049042
-     2.533333     1.000000     0.633333     0.101667    -0.314907    -0.425272    -0.232885     0.083989     0.298402     0.280862     0.070748    -0.167642    -0.267011    -0.170450     0.038873     0.205755     0.215655     0.071731    -0.114783    -0.209098    -0.149147     0.014447
-     2.560000     1.000000     0.640000     0.114400    -0.304640    -0.426997    -0.248188     0.064623     0.289542     0.290905     0.094301    -0.147144    -0.265512    -0.190813     0.010242     0.189824     0.225317     0.101433    -0.086048    -0.202879    -0.171333    -0.021088
-     2.586667     1.000000     0.646667     0.127267    -0.293946    -0.428099    -0.263150     0.044770     0.279324     0.299506     0.117554    -0.125121    -0.261335    -0.209216    -0.018946     0.170643     0.231025     0.129477    -0.054903    -0.191320    -0.188915    -0.056468
-     2.613333     1.000000     0.653333     0.140267    -0.282821    -0.428558    -0.277728     0.024475     0.267750     0.306577     0.140339    -0.101712    -0.254443    -0.225384    -0.048304     0.148422     0.232557     0.155233    -0.022005    -0.174564    -0.201247    -0.090553
-     2.640000     1.000000     0.660000     0.153400    -0.271260    -0.428355    -0.291878     0.003790     0.254827     0.312032     0.162487    -0.077070    -0.244824    -0.239054    -0.077424     0.123429     0.229758     0.178088     0.011920    -0.152898    -0.207806    -0.122194
-     2.666667     1.000000     0.666667     0.166667    -0.259259    -0.427469    -0.305556    -0.017233     0.240569     0.315790     0.183822    -0.051370    -0.232491    -0.249982    -0.105884     0.095990     0.222546     0.197464     0.046087    -0.126752    -0.208216    -0.150267
-     2.693333     1.000000     0.673333     0.180067    -0.246814    -0.425879    -0.318714    -0.038536     0.224996     0.317776     0.204168    -0.024800    -0.217486    -0.257945    -0.133249     0.066487     0.210917     0.212827     0.079668    -0.096698    -0.202267    -0.173714
-     2.720000     1.000000     0.680000     0.193600    -0.233920    -0.423565    -0.331307    -0.060059     0.208132     0.317920     0.223344     0.002433    -0.199882    -0.262743    -0.159080     0.035353     0.194952     0.223706     0.111808    -0.063443    -0.189935    -0.191583
-     2.746667     1.000000     0.686667     0.207267    -0.220573    -0.420505    -0.343286    -0.081738     0.190009     0.316158     0.241171     0.030106    -0.179780    -0.264208    -0.182939     0.003073     0.174822     0.229706     0.141646    -0.027821    -0.171393    -0.203065
-     2.773333     1.000000     0.693333     0.221067    -0.206767    -0.416678    -0.354600    -0.103504     0.170669     0.312435     0.257469     0.057981    -0.157317    -0.262206    -0.204393    -0.029825     0.150788     0.230519     0.168334     0.009226    -0.147017    -0.207532
-     2.800000     1.000000     0.700000     0.235000    -0.192500    -0.412062    -0.365199    -0.125286     0.150155     0.306704     0.272060     0.085806    -0.132659    -0.256640    -0.223022    -0.062771     0.123204     0.225943     0.191060     0.046664    -0.117394    -0.204574
-     2.826667     1.000000     0.706667     0.249067    -0.177766    -0.406637    -0.375030    -0.147008     0.128524     0.298926     0.284767     0.113314    -0.106008    -0.247454    -0.238429    -0.095167     0.092515     0.215888     0.209074     0.083389    -0.083315    -0.194027
-     2.853333     1.000000     0.713333     0.263267    -0.162561    -0.400380    -0.384039    -0.168588     0.105837     0.289072     0.295420     0.140228    -0.077599    -0.234637    -0.250244    -0.126387     0.059259     0.200389     0.221707     0.118259    -0.045762    -0.176001
-     2.880000     1.000000     0.720000     0.277600    -0.146880    -0.393269    -0.392172    -0.189944     0.082166     0.277125     0.303853     0.166259    -0.047700    -0.218230    -0.258134    -0.155795     0.024058     0.179619     0.228401     0.150121    -0.005894    -0.150890
-     2.906667     1.000000     0.726667     0.292067    -0.130719    -0.385281    -0.399373    -0.210985     0.057590     0.263078     0.309908     0.191110    -0.016614    -0.198323    -0.261808    -0.182748    -0.012387     0.153887     0.228729     0.177848     0.034980    -0.119389
-     2.933333     1.000000     0.733333     0.306667    -0.114074    -0.376395    -0.405582    -0.231620     0.032197     0.246939     0.313436     0.214476     0.015325    -0.175064    -0.261030    -0.206613    -0.049302     0.123649     0.222420     0.200375     0.075436    -0.082483
-     2.960000     1.000000     0.740000     0.321400    -0.096940    -0.366587    -0.410742    -0.251751     0.006087     0.228728     0.314300     0.236051     0.047748    -0.148657    -0.255626    -0.226776    -0.085856     0.089506     0.209378     0.216739     0.113974    -0.041438
-     2.986667     1.000000     0.746667     0.336267    -0.079313    -0.355835    -0.414792    -0.271275    -0.020632     0.208481     0.312375     0.255523     0.080259    -0.119369    -0.245488    -0.242659    -0.121170     0.052200     0.189702     0.226119     0.149068     0.002229
-     3.013333     1.000000     0.753333     0.351267    -0.061187    -0.344115    -0.417671    -0.290087    -0.047842     0.186249     0.307552     0.272585     0.112434    -0.087527    -0.230588    -0.253736    -0.154337     0.012610     0.163698     0.227878     0.179219     0.046788
-     3.040000     1.000000     0.760000     0.366400    -0.042560    -0.331405    -0.419314    -0.308073    -0.075411     0.162103     0.299740     0.286932     0.143821    -0.053521    -0.210981    -0.259540    -0.184435    -0.028262     0.131892     0.221598     0.203015     0.090350
-     3.066667     1.000000     0.766667     0.381667    -0.023426    -0.317680    -0.419657    -0.325119    -0.103201     0.136128     0.288867     0.298268     0.173950    -0.017803    -0.186817    -0.259691    -0.210557    -0.069305     0.095030     0.207119     0.219197     0.130936
-     3.093333     1.000000     0.773333     0.397067    -0.003781    -0.302917    -0.418635    -0.341101    -0.131056     0.108432     0.274886     0.306310     0.202329     0.019112    -0.158342    -0.253903    -0.231827    -0.109320     0.054081     0.184569     0.226719     0.166552
-     3.120000     1.000000     0.780000     0.412600     0.016380    -0.287091    -0.416180    -0.355895    -0.158813     0.079144     0.257772     0.310789     0.228455     0.056650    -0.125906    -0.242003    -0.247428    -0.147047     0.010226     0.154388     0.224819     0.195281
-     3.146667     1.000000     0.786667     0.428267     0.037061    -0.270180    -0.412223    -0.369368    -0.186294     0.048413     0.237532     0.311460     0.251818     0.094181    -0.089969    -0.223950    -0.256631    -0.181196    -0.035162     0.117345     0.213076     0.215380
-     3.173333     1.000000     0.793333     0.444067     0.058266    -0.252157    -0.406694    -0.381382    -0.213308     0.016413     0.214203     0.308103     0.271906     0.131021    -0.051100    -0.199845    -0.258824    -0.210480    -0.080540     0.074546     0.191469     0.225383
-     3.200000     1.000000     0.800000     0.460000     0.080000    -0.233000    -0.399520    -0.391796    -0.239651    -0.016655     0.187855     0.300530     0.288213     0.166442    -0.009979    -0.169949    -0.253541    -0.233661    -0.124235     0.027425     0.160422     0.224205
-     3.226667     1.000000     0.806667     0.476067     0.102267    -0.212683    -0.390629    -0.400461    -0.265104    -0.050567     0.158600     0.288590     0.300248     0.199675     0.032601    -0.134695    -0.240492    -0.249592    -0.164487    -0.022274     0.120839     0.211241
-     3.253333     1.000000     0.813333     0.492267     0.125073    -0.191180    -0.379946    -0.407224    -0.289435    -0.085067     0.126587     0.272180     0.307542     0.229925     0.075742    -0.094695    -0.219596    -0.257269    -0.199505    -0.072536     0.074117     0.186459
-     3.280000     1.000000     0.820000     0.508600     0.148420    -0.168467    -0.367394    -0.411926    -0.312395    -0.119873     0.092015     0.251245     0.309663     0.256378     0.118447    -0.050751    -0.191007    -0.255884    -0.227535    -0.121124     0.022143     0.150475
-     3.306667     1.000000     0.826667     0.525067     0.172314    -0.144519    -0.352895    -0.414400    -0.333721    -0.154668     0.055130     0.225792     0.306223     0.278217     0.159626    -0.003855    -0.155145    -0.244877    -0.246936    -0.165655    -0.032736     0.104602
-     3.333333     1.000000     0.833333     0.541667     0.196759    -0.119309    -0.336372    -0.414476    -0.353133    -0.189104     0.016233     0.195895     0.296895     0.294636     0.198116     0.044811    -0.112713    -0.223995    -0.256262    -0.203688    -0.087772     0.050874
-     3.360000     1.000000     0.840000     0.558400     0.221760    -0.092813    -0.317741    -0.411977    -0.370335    -0.222797    -0.024319     0.161705     0.281424     0.304863     0.232695     0.093879    -0.064723    -0.193348    -0.254355    -0.232840    -0.139910    -0.007974
-     3.386667     1.000000     0.846667     0.575267     0.247321    -0.065003    -0.296921    -0.406719    -0.385013    -0.255329    -0.066103     0.123458     0.259646     0.308179     0.262105     0.141814    -0.012498    -0.153452    -0.240440    -0.250909    -0.185906    -0.068568
-     3.413333     1.000000     0.853333     0.592267     0.273446    -0.035854    -0.273829    -0.398511    -0.396835    -0.286239    -0.108632     0.081486     0.231504     0.303943     0.285082     0.186931     0.042318    -0.105282    -0.214226    -0.256022    -0.222496    -0.127012
-     3.440000     1.000000     0.860000     0.609400     0.300140    -0.005339    -0.248377    -0.387159    -0.405453    -0.315029    -0.151345     0.036229     0.197068     0.291623     0.300391     0.227427     0.097771    -0.050303    -0.175995    -0.246795    -0.246585    -0.179067
-     3.466667     1.000000     0.866667     0.626667     0.327407     0.026568    -0.220480    -0.372458    -0.410497    -0.341157    -0.193601    -0.011754     0.156553     0.270826     0.306867     0.261424     0.151622     0.009513    -0.126698    -0.222495    -0.255479    -0.220389
-     3.493333     1.000000     0.873333     0.644067     0.355253     0.059894    -0.190048    -0.354200    -0.411580    -0.364038    -0.234678    -0.061776     0.110347     0.241337     0.303463     0.287020     0.201385     0.071679    -0.068022    -0.183208    -0.247140    -0.246832
-     3.520000     1.000000     0.880000     0.661600     0.383680     0.094667    -0.156991    -0.332168    -0.408294    -0.383038    -0.273766    -0.113003     0.059034     0.203156     0.289310     0.302355     0.244385     0.133218    -0.002442    -0.129995    -0.220457    -0.254809
-     3.546667     1.000000     0.886667     0.679267     0.412694     0.130914    -0.121217    -0.306140    -0.400210    -0.397477    -0.309958    -0.164446     0.003417     0.156549     0.263783     0.305701     0.277842     0.190715     0.066756    -0.065028    -0.175524    -0.241704
-     3.573333     1.000000     0.893333     0.697067     0.442299     0.168661    -0.082632    -0.275884    -0.386877    -0.406621    -0.342244    -0.214944    -0.055446     0.102097     0.226577     0.295556     0.298986     0.240412     0.135503     0.008318    -0.113900    -0.206317
-     3.600000     1.000000     0.900000     0.715000     0.472500     0.207938    -0.041141    -0.241164    -0.367825    -0.409686    -0.369510    -0.263146    -0.116213     0.040749     0.177801     0.270773     0.305198     0.278339     0.199029     0.085426    -0.038834    -0.149308
-     3.626667     1.000000     0.906667     0.733067     0.503301     0.248771     0.003353    -0.201736    -0.342558    -0.405830    -0.390526    -0.307498    -0.177228    -0.026110     0.118070     0.230699     0.294191     0.300515     0.252021     0.160484     0.044596    -0.073614
-     3.653333     1.000000     0.913333     0.751267     0.534706     0.291188     0.050949    -0.157346    -0.310559    -0.394155    -0.403937    -0.346227    -0.236478    -0.096593     0.048630     0.175352     0.264245     0.303211     0.288873     0.226652     0.129453     0.015237
-     3.680000     1.000000     0.920000     0.769600     0.566720     0.335219     0.101747    -0.107736    -0.271286    -0.373700    -0.408264    -0.377316    -0.291554    -0.168235    -0.028519     0.105617     0.214475     0.283286     0.304057     0.276376     0.207095     0.108972
-     3.706667     1.000000     0.926667     0.788067     0.599347     0.380892     0.155849    -0.052639    -0.224174    -0.343444    -0.401888    -0.398491    -0.339614    -0.237909    -0.110476     0.023479     0.145174     0.238638     0.292632     0.301900     0.267566     0.196687
-     3.733333     1.000000     0.933333     0.806667     0.632593     0.428235     0.213360     0.008221    -0.168631    -0.302297    -0.383045    -0.407198    -0.377331    -0.301738    -0.193276    -0.067711     0.058210     0.168742     0.250935     0.296034     0.300326     0.265361
-     3.760000     1.000000     0.940000     0.825400     0.666460     0.477277     0.274384     0.075125    -0.104040    -0.249105    -0.349819    -0.400583    -0.400847    -0.354991    -0.271703    -0.162923    -0.042497     0.075343     0.177476     0.253230     0.295408     0.300915
-     3.786667     1.000000     0.946667     0.844267     0.700954     0.528047     0.339029     0.148365    -0.029757    -0.182638    -0.300133    -0.375465    -0.405720    -0.391980    -0.339093    -0.255106    -0.150414    -0.036723     0.074083     0.171050     0.245149     0.290047
-     3.813333     1.000000     0.953333     0.863267     0.736079     0.580576     0.407404     0.228239     0.054888    -0.101596    -0.231738    -0.328319    -0.386869    -0.405936    -0.387107    -0.334783    -0.255743    -0.158519    -0.052654     0.052107     0.146620     0.223064
-     3.840000     1.000000     0.960000     0.882400     0.771840     0.634891     0.479620     0.315055     0.150596    -0.004601    -0.142206    -0.255243    -0.338513    -0.388891    -0.405478    -0.389602    -0.344654    -0.275805    -0.189591    -0.093420     0.004966     0.098045
-     3.866667     1.000000     0.966667     0.901667     0.808241     0.691024     0.555789     0.409128     0.258092     0.109805    -0.028920    -0.151940    -0.254108    -0.331528    -0.381740    -0.403825    -0.398413    -0.367609    -0.314831    -0.244579    -0.162148    -0.073299
-     3.893333     1.000000     0.973333     0.921067     0.845286     0.749004     0.636026     0.510783     0.378136     0.243163     0.110939    -0.013684    -0.126280    -0.223040    -0.300918    -0.357758    -0.392364    -0.404535    -0.395049    -0.365607    -0.318728    -0.257619
-     3.920000     1.000000     0.980000     0.940600     0.882980     0.808861     0.720446     0.620351     0.511514     0.397099     0.280396     0.164708     0.053248    -0.050964    -0.145200    -0.227105    -0.294768    -0.346779    -0.382268    -0.400919    -0.402974    -0.389210
-     3.946667     1.000000     0.986667     0.960267     0.921327     0.870625     0.809169     0.738175     0.659045     0.573330     0.482699     0.388903     0.293735     0.198991     0.106432     0.017748    -0.065481    -0.141817    -0.209992    -0.268935    -0.317793    -0.355946
-     3.973333     1.000000     0.993333     0.980067     0.960333     0.934328     0.902313     0.864605     0.821579     0.773662     0.721327     0.665088     0.605497     0.543135     0.478607     0.412535     0.345550     0.278288     0.211382     0.145453     0.081105     0.018920
-     4.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000     1.000000
+      -4.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000      -1.0000       1.0000
+      -3.9733       1.0000      -0.9933       0.9801      -0.9603       0.9343      -0.9023       0.8646      -0.8216       0.7737      -0.7213       0.6651      -0.6055       0.5431      -0.4786       0.4125      -0.3455       0.2783      -0.2114       0.1455      -0.0811       0.0189
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+       2.9867       1.0000       0.7467       0.3363      -0.0793      -0.3558      -0.4148      -0.2713      -0.0206       0.2085       0.3124       0.2555       0.0803      -0.1194      -0.2455      -0.2427      -0.1212       0.0522       0.1897       0.2261       0.1491       0.0022
+       3.0133       1.0000       0.7533       0.3513      -0.0612      -0.3441      -0.4177      -0.2901      -0.0478       0.1862       0.3076       0.2726       0.1124      -0.0875      -0.2306      -0.2537      -0.1543       0.0126       0.1637       0.2279       0.1792       0.0468
+       3.0400       1.0000       0.7600       0.3664      -0.0426      -0.3314      -0.4193      -0.3081      -0.0754       0.1621       0.2997       0.2869       0.1438      -0.0535      -0.2110      -0.2595      -0.1844      -0.0283       0.1319       0.2216       0.2030       0.0904
+       3.0667       1.0000       0.7667       0.3817      -0.0234      -0.3177      -0.4197      -0.3251      -0.1032       0.1361       0.2889       0.2983       0.1739      -0.0178      -0.1868      -0.2597      -0.2106      -0.0693       0.0950       0.2071       0.2192       0.1309
+       3.0933       1.0000       0.7733       0.3971      -0.0038      -0.3029      -0.4186      -0.3411      -0.1311       0.1084       0.2749       0.3063       0.2023       0.0191      -0.1583      -0.2539      -0.2318      -0.1093       0.0541       0.1846       0.2267       0.1666
+       3.1200       1.0000       0.7800       0.4126       0.0164      -0.2871      -0.4162      -0.3559      -0.1588       0.0791       0.2578       0.3108       0.2285       0.0567      -0.1259      -0.2420      -0.2474      -0.1470       0.0102       0.1544       0.2248       0.1953
+       3.1467       1.0000       0.7867       0.4283       0.0371      -0.2702      -0.4122      -0.3694      -0.1863       0.0484       0.2375       0.3115       0.2518       0.0942      -0.0900      -0.2239      -0.2566      -0.1812      -0.0352       0.1173       0.2131       0.2154
+       3.1733       1.0000       0.7933       0.4441       0.0583      -0.2522      -0.4067      -0.3814      -0.2133       0.0164       0.2142       0.3081       0.2719       0.1310      -0.0511      -0.1998      -0.2588      -0.2105      -0.0805       0.0745       0.1915       0.2254
+       3.2000       1.0000       0.8000       0.4600       0.0800      -0.2330      -0.3995      -0.3918      -0.2397      -0.0167       0.1879       0.3005       0.2882       0.1664      -0.0100      -0.1699      -0.2535      -0.2337      -0.1242       0.0274       0.1604       0.2242
+       3.2267       1.0000       0.8067       0.4761       0.1023      -0.2127      -0.3906      -0.4005      -0.2651      -0.0506       0.1586       0.2886       0.3002       0.1997       0.0326      -0.1347      -0.2405      -0.2496      -0.1645      -0.0223       0.1208       0.2112
+       3.2533       1.0000       0.8133       0.4923       0.1251      -0.1912      -0.3799      -0.4072      -0.2894      -0.0851       0.1266       0.2722       0.3075       0.2299       0.0757      -0.0947      -0.2196      -0.2573      -0.1995      -0.0725       0.0741       0.1865
+       3.2800       1.0000       0.8200       0.5086       0.1484      -0.1685      -0.3674      -0.4119      -0.3124      -0.1199       0.0920       0.2512       0.3097       0.2564       0.1184      -0.0508      -0.1910      -0.2559      -0.2275      -0.1211       0.0221       0.1505
+       3.3067       1.0000       0.8267       0.5251       0.1723      -0.1445      -0.3529      -0.4144      -0.3337      -0.1547       0.0551       0.2258       0.3062       0.2782       0.1596      -0.0039      -0.1551      -0.2449      -0.2469      -0.1657      -0.0327       0.1046
+       3.3333       1.0000       0.8333       0.5417       0.1968      -0.1193      -0.3364      -0.4145      -0.3531      -0.1891       0.0162       0.1959       0.2969       0.2946       0.1981       0.0448      -0.1127      -0.2240      -0.2563      -0.2037      -0.0878       0.0509
+       3.3600       1.0000       0.8400       0.5584       0.2218      -0.0928      -0.3177      -0.4120      -0.3703      -0.2228      -0.0243       0.1617       0.2814       0.3049       0.2327       0.0939      -0.0647      -0.1933      -0.2544      -0.2328      -0.1399      -0.0080
+       3.3867       1.0000       0.8467       0.5753       0.2473      -0.0650      -0.2969      -0.4067      -0.3850      -0.2553      -0.0661       0.1235       0.2596       0.3082       0.2621       0.1418      -0.0125      -0.1535      -0.2404      -0.2509      -0.1859      -0.0686
+       3.4133       1.0000       0.8533       0.5923       0.2734      -0.0359      -0.2738      -0.3985      -0.3968      -0.2862      -0.1086       0.0815       0.2315       0.3039       0.2851       0.1869       0.0423      -0.1053      -0.2142      -0.2560      -0.2225      -0.1270
+       3.4400       1.0000       0.8600       0.6094       0.3001      -0.0053      -0.2484      -0.3872      -0.4055      -0.3150      -0.1513       0.0362       0.1971       0.2916       0.3004       0.2274       0.0978      -0.0503      -0.1760      -0.2468      -0.2466      -0.1791
+       3.4667       1.0000       0.8667       0.6267       0.3274       0.0266      -0.2205      -0.3725      -0.4105      -0.3412      -0.1936      -0.0118       0.1566       0.2708       0.3069       0.2614       0.1516       0.0095      -0.1267      -0.2225      -0.2555      -0.2204
+       3.4933       1.0000       0.8733       0.6441       0.3553       0.0599      -0.1900      -0.3542      -0.4116      -0.3640      -0.2347      -0.0618       0.1103       0.2413       0.3035       0.2870       0.2014       0.0717      -0.0680      -0.1832      -0.2471      -0.2468
+       3.5200       1.0000       0.8800       0.6616       0.3837       0.0947      -0.1570      -0.3322      -0.4083      -0.3830      -0.2738      -0.1130       0.0590       0.2032       0.2893       0.3024       0.2444       0.1332      -0.0024      -0.1300      -0.2205      -0.2548
+       3.5467       1.0000       0.8867       0.6793       0.4127       0.1309      -0.1212      -0.3061      -0.4002      -0.3975      -0.3100      -0.1644       0.0034       0.1565       0.2638       0.3057       0.2778       0.1907       0.0668      -0.0650      -0.1755      -0.2417
+       3.5733       1.0000       0.8933       0.6971       0.4423       0.1687      -0.0826      -0.2759      -0.3869      -0.4066      -0.3422      -0.2149      -0.0554       0.1021       0.2266       0.2956       0.2990       0.2404       0.1355       0.0083      -0.1139      -0.2063
+       3.6000       1.0000       0.9000       0.7150       0.4725       0.2079      -0.0411      -0.2412      -0.3678      -0.4097      -0.3695      -0.2631      -0.1162       0.0407       0.1778       0.2708       0.3052       0.2783       0.1990       0.0854      -0.0388      -0.1493
+       3.6267       1.0000       0.9067       0.7331       0.5033       0.2488       0.0034      -0.2017      -0.3426      -0.4058      -0.3905      -0.3075      -0.1772      -0.0261       0.1181       0.2307       0.2942       0.3005       0.2520       0.1605       0.0446      -0.0736
+       3.6533       1.0000       0.9133       0.7513       0.5347       0.2912       0.0509      -0.1573      -0.3106      -0.3942      -0.4039      -0.3462      -0.2365      -0.0966       0.0486       0.1754       0.2642       0.3032       0.2889       0.2267       0.1295       0.0152
+       3.6800       1.0000       0.9200       0.7696       0.5667       0.3352       0.1017      -0.1077      -0.2713      -0.3737      -0.4083      -0.3773      -0.2916      -0.1682      -0.0285       0.1056       0.2145       0.2833       0.3041       0.2764       0.2071       0.1090
+       3.7067       1.0000       0.9267       0.7881       0.5993       0.3809       0.1558      -0.0526      -0.2242      -0.3434      -0.4019      -0.3985      -0.3396      -0.2379      -0.1105       0.0235       0.1452       0.2386       0.2926       0.3019       0.2676       0.1967
+       3.7333       1.0000       0.9333       0.8067       0.6326       0.4282       0.2134       0.0082      -0.1686      -0.3023      -0.3830      -0.4072      -0.3773      -0.3017      -0.1933      -0.0677       0.0582       0.1687       0.2509       0.2960       0.3003       0.2654
+       3.7600       1.0000       0.9400       0.8254       0.6665       0.4773       0.2744       0.0751      -0.1040      -0.2491      -0.3498      -0.4006      -0.4008      -0.3550      -0.2717      -0.1629      -0.0425       0.0753       0.1775       0.2532       0.2954       0.3009
+       3.7867       1.0000       0.9467       0.8443       0.7010       0.5280       0.3390       0.1484      -0.0298      -0.1826      -0.3001      -0.3755      -0.4057      -0.3920      -0.3391      -0.2551      -0.1504      -0.0367       0.0741       0.1711       0.2451       0.2900
+       3.8133       1.0000       0.9533       0.8633       0.7361       0.5806       0.4074       0.2282       0.0549      -0.1016      -0.2317      -0.3283      -0.3869      -0.4059      -0.3871      -0.3348      -0.2557      -0.1585      -0.0527       0.0521       0.1466       0.2231
+       3.8400       1.0000       0.9600       0.8824       0.7718       0.6349       0.4796       0.3151       0.1506      -0.0046      -0.1422      -0.2552      -0.3385      -0.3889      -0.4055      -0.3896      -0.3447      -0.2758      -0.1896      -0.0934       0.0050       0.0980
+       3.8667       1.0000       0.9667       0.9017       0.8082       0.6910       0.5558       0.4091       0.2581       0.1098      -0.0289      -0.1519      -0.2541      -0.3315      -0.3817      -0.4038      -0.3984      -0.3676      -0.3148      -0.2446      -0.1621      -0.0733
+       3.8933       1.0000       0.9733       0.9211       0.8453       0.7490       0.6360       0.5108       0.3781       0.2432       0.1109      -0.0137      -0.1263      -0.2230      -0.3009      -0.3578      -0.3924      -0.4045      -0.3950      -0.3656      -0.3187      -0.2576
+       3.9200       1.0000       0.9800       0.9406       0.8830       0.8089       0.7204       0.6204       0.5115       0.3971       0.2804       0.1647       0.0532      -0.0510      -0.1452      -0.2271      -0.2948      -0.3468      -0.3823      -0.4009      -0.4030      -0.3892
+       3.9467       1.0000       0.9867       0.9603       0.9213       0.8706       0.8092       0.7382       0.6590       0.5733       0.4827       0.3889       0.2937       0.1990       0.1064       0.0177      -0.0655      -0.1418      -0.2100      -0.2689      -0.3178      -0.3559
+       3.9733       1.0000       0.9933       0.9801       0.9603       0.9343       0.9023       0.8646       0.8216       0.7737       0.7213       0.6651       0.6055       0.5431       0.4786       0.4125       0.3455       0.2783       0.2114       0.1455       0.0811       0.0189
+       4.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
diff --git a/regtest/ves/rt-bf-legendre/bf2.derivs.data.reference b/regtest/ves/rt-bf-legendre/bf2.derivs.data.reference
index 3bc979fac7..3433ee2341 100644
--- a/regtest/ves/rt-bf-legendre/bf2.derivs.data.reference
+++ b/regtest/ves/rt-bf-legendre/bf2.derivs.data.reference
@@ -4,304 +4,304 @@
 #! SET max 1.5
 #! SET nbins  301
 #! SET periodic false
-    -6.500000     0.000000     0.250000    -0.750000     1.500000    -2.500000     3.750000    -5.250000     7.000000    -9.000000    11.250000   -13.750000    16.500000   -19.500000    22.750000   -26.250000    30.000000   -34.000000    38.250000   -42.750000    47.500000   -52.500000
-    -6.473333     0.000000     0.250000    -0.745000     1.475083    -2.425582     3.577322    -4.906942     6.387287    -7.987864     9.675351   -11.414165    13.167062   -14.895773    16.561657   -18.126371    19.552533   -20.804383    21.848413   -22.653976    23.193849   -23.444748
-    -6.446667     0.000000     0.250000    -0.740000     1.450333    -2.352323     3.409240    -4.577537     5.808309    -7.048955     8.244961    -9.341776    10.286702   -11.030751    11.530393   -11.749167    11.659066   -11.241687    10.489075    -9.404256     8.001424    -6.305772
-    -6.420000     0.000000     0.250000    -0.735000     1.425750    -2.280215     3.245687    -4.261442     5.261828    -6.179619     6.949500    -7.511501     7.814218    -7.817678     7.495691    -6.837575     5.849181    -4.553127     2.988254    -1.208283    -0.720249     2.720714
-    -6.393333     0.000000     0.250000    -0.730000     1.401333    -2.209250     3.086592    -3.958321     4.746636    -5.376331     5.780079    -5.903290     5.708239    -5.177178     4.314241    -3.145982     1.720498    -0.105162    -1.616915     3.351520    -4.998778     6.459117
-    -6.366667     0.000000     0.250000    -0.725000     1.377083    -2.139421     2.931887    -3.667841     4.261554    -4.635687     4.728225    -4.498319     3.930539    -3.037196     1.858492    -0.460453    -1.069239     2.627251    -4.102016     5.382021    -6.364369     6.962963
-    -6.340000     0.000000     0.250000    -0.720000     1.353000    -2.070720     2.781505    -3.389675     3.805435    -3.954408     3.785879    -3.278928     2.445851    -1.332479     0.015285     1.404501    -2.809327     4.075571    -5.084720     5.734490    -5.948855     5.686070
-    -6.313333     0.000000     0.250000    -0.715000     1.329083    -2.003139     2.635378    -3.123500     3.377156    -3.329332     2.945371    -2.228574     1.221698    -0.004079    -1.315405     2.608894    -3.742582     4.590899    -5.050361     5.051619    -4.568366     3.622078
-    -6.286667     0.000000     0.250000    -0.710000     1.305333    -1.936670     2.493440    -2.869000     2.975625    -2.757411     2.199413    -1.331778     0.228220     1.001111    -2.221652     3.289990    -4.071172     4.455699    -4.374133     3.807471    -2.791917     1.417271
-    -6.260000     0.000000     0.250000    -0.705000     1.281750    -1.871305     2.355623    -2.625861     2.599778    -2.235712     1.541083    -0.574070    -0.561977     1.730798    -2.780672     3.564791    -3.961865     3.894140    -3.340282     2.341222    -0.997907    -0.539009
-    -6.233333     0.000000     0.250000    -0.700000     1.258333    -1.807037     2.221861    -2.393777     2.248578    -1.761410     0.963814     0.058052    -1.173978     2.227705    -3.059840     3.532316    -3.550743     3.081185    -2.158618     0.885500     0.579692    -2.042674
-    -6.206667     0.000000     0.250000    -0.695000     1.235083    -1.743858     2.092090    -2.172444     1.921013    -1.331791     0.461378     0.577176    -1.630700     2.529958    -3.117633     3.275674    -2.947414     2.150572    -0.978654    -0.409958     1.813918    -3.018728
-    -6.180000     0.000000     0.250000    -0.690000     1.212000    -1.681760     1.966243    -1.961564     1.616101    -0.944240     0.027875     0.995015    -1.953032     2.671453    -3.004500     2.863956    -2.238776     1.201772     0.098337    -1.458726     2.654813    -3.477903
-    -6.153333     0.000000     0.250000    -0.685000     1.189083    -1.620735     1.844257    -1.760845     1.332883    -0.596248    -0.342275     1.322455    -2.159966     2.682202    -2.763672     2.353947    -1.492367     0.306049     1.009120    -2.221594     3.105654    -3.483765
-    -6.126667     0.000000     0.250000    -0.680000     1.166333    -1.560776     1.726067    -1.569997     1.070427    -0.285404    -0.654352     1.569593    -2.268718     2.588657    -2.431906     1.791683    -0.759337    -0.488299     1.719916    -2.693486     3.204394    -3.128297
-    -6.100000     0.000000     0.250000    -0.675000     1.143750    -1.501875     1.611609    -1.388737     0.827825    -0.009393    -0.913340     1.745782    -2.294854     2.414009    -2.040175     1.213855    -0.077072    -1.151425     2.219222    -2.892932     3.009412    -2.514301
-    -6.073333     0.000000     0.250000    -0.670000     1.121333    -1.444024     1.500821    -1.216785     0.604197     0.234005    -1.123942     1.859665    -2.252396     2.178477    -1.614292     0.649080     0.528491    -1.668064     2.511886    -2.853715     2.588831    -1.743188
-    -6.046667     0.000000     0.250000    -0.665000     1.099083    -1.387215     1.393639    -1.053868     0.398685     0.446919    -1.290591     1.919218    -2.153933     1.899570    -1.175500     0.119038     1.040832    -2.034240     2.614232    -2.618355     2.012726    -0.906999
-    -6.020000     0.000000     0.250000    -0.660000     1.077000    -1.331440     1.290001    -0.899714     0.210454     0.631389    -1.417458     1.931779    -2.010723     1.592336    -0.740999    -0.360505     1.451077    -2.254487     2.550124    -2.233121     1.347670    -0.083664
-    -5.993333     0.000000     0.250000    -0.655000     1.055083    -1.276692     1.189846    -0.754060     0.038695     0.789367    -1.508466     1.904090    -1.832788     1.269593    -0.324434    -0.778781     1.756460    -2.339515     2.347813    -1.744326     0.653141     0.665291
-    -5.966667     0.000000     0.250000    -0.650000     1.033333    -1.222963     1.093111    -0.616643    -0.117378     0.922722    -1.567297     1.842326    -1.629006     0.942147     0.063658    -1.129204     1.958986    -2.304276     2.037471    -1.195666    -0.020607     1.295254
-    -5.940000     0.000000     0.250000    -0.645000     1.011750    -1.170245     0.999737    -0.487208    -0.258529     1.033241    -1.597403     1.752128    -1.407200     0.618989     0.415445    -1.408651     2.064293    -2.166375     1.649296    -0.626416    -0.633560     1.777785
-    -5.913333     0.000000     0.250000    -0.640000     0.990333    -1.118530     0.909662    -0.365502    -0.385500     1.122630    -1.602016     1.638634    -1.174216     0.307484     0.725428    -1.616819     2.080676    -1.944780     1.212095    -0.070306    -1.156112     2.099028
-    -5.886667     0.000000     0.250000    -0.635000     0.969083    -1.067811     0.822826    -0.251278    -0.499009     1.192520    -1.584156     1.506511    -0.936004     0.013545     0.990113    -1.755662     2.018262    -1.658804     0.752282     0.445049    -1.568626     2.257634
-    -5.860000     0.000000     0.250000    -0.630000     0.948000    -1.018080     0.739171    -0.144292    -0.599754     1.244463    -1.546643     1.359977    -0.697692    -0.258210     1.207701    -1.828902     1.888323    -1.327301     0.293205     0.898305    -1.860568     2.262426
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-     1.366667     0.000000     0.250000     0.725000     1.377083     2.139421     2.931887     3.667841     4.261554     4.635687     4.728225     4.498319     3.930539     3.037196     1.858492     0.460453    -1.069239    -2.627251    -4.102016    -5.382021    -6.364369    -6.962963
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-     1.446667     0.000000     0.250000     0.740000     1.450333     2.352323     3.409240     4.577537     5.808309     7.048955     8.244961     9.341776    10.286702    11.030751    11.530393    11.749167    11.659066    11.241687    10.489075     9.404256     8.001424     6.305772
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+       0.9667       0.0000       0.2500       0.6500       1.0333       1.2230       1.0931       0.6166      -0.1174      -0.9227      -1.5673      -1.8423      -1.6290      -0.9421       0.0637       1.1292       1.9590       2.3043       2.0375       1.1957      -0.0206      -1.2953
+       0.9933       0.0000       0.2500       0.6550       1.0551       1.2767       1.1898       0.7541       0.0387      -0.7894      -1.5085      -1.9041      -1.8328      -1.2696      -0.3244       0.7788       1.7565       2.3395       2.3478       1.7443       0.6531      -0.6653
+       1.0200       0.0000       0.2500       0.6600       1.0770       1.3314       1.2900       0.8997       0.2105      -0.6314      -1.4175      -1.9318      -2.0107      -1.5923      -0.7410       0.3605       1.4511       2.2545       2.5501       2.2331       1.3477       0.0837
+       1.0467       0.0000       0.2500       0.6650       1.0991       1.3872       1.3936       1.0539       0.3987      -0.4469      -1.2906      -1.9192      -2.1539      -1.8996      -1.1755      -0.1190       1.0408       2.0342       2.6142       2.6184       2.0127       0.9070
+       1.0733       0.0000       0.2500       0.6700       1.1213       1.4440       1.5008       1.2168       0.6042      -0.2340      -1.1239      -1.8597      -2.2524      -2.1785      -1.6143      -0.6491       0.5285       1.6681       2.5119       2.8537       2.5888       1.7432
+       1.1000       0.0000       0.2500       0.6750       1.1438       1.5019       1.6116       1.3887       0.8278       0.0094      -0.9133      -1.7458      -2.2949      -2.4140      -2.0402      -1.2139      -0.0771       1.1514       2.2192       2.8929       3.0094       2.5143
+       1.1267       0.0000       0.2500       0.6800       1.1663       1.5608       1.7261       1.5700       1.0704       0.2854      -0.6544      -1.5696      -2.2687      -2.5887      -2.4319      -1.7917      -0.7593       0.4883       1.7199       2.6935       3.2044       3.1283
+       1.1533       0.0000       0.2500       0.6850       1.1891       1.6207       1.8443       1.7608       1.3329       0.5962      -0.3423      -1.3225      -2.1600      -2.6822      -2.7637      -2.3539      -1.4924      -0.3060       1.0091       2.2216       3.1057       3.4838
+       1.1800       0.0000       0.2500       0.6900       1.2120       1.6818       1.9662       1.9616       1.6161       0.9442       0.0279      -0.9950      -1.9530      -2.6715      -3.0045      -2.8640      -2.2388      -1.2018       0.0983       1.4587       2.6548       3.4779
+       1.2067       0.0000       0.2500       0.6950       1.2351       1.7439       2.0921       2.1724       1.9210       1.3318       0.4614      -0.5772      -1.6307      -2.5300      -3.1176      -3.2757      -2.9474      -2.1506      -0.9787       0.4100       1.8139       3.0187
+       1.2333       0.0000       0.2500       0.7000       1.2583       1.8070       2.2219       2.3938       2.2486       1.7614       0.9638      -0.0581      -1.1740      -2.2277      -3.0598      -3.5323      -3.5507      -3.0812      -2.1586      -0.8855       0.5797       2.0427
+       1.2600       0.0000       0.2500       0.7050       1.2818       1.8713       2.3556       2.6259       2.5998       2.2357       1.5411       0.5741      -0.5620      -1.7308      -2.7807      -3.5648      -3.9619      -3.8941      -3.3403      -2.3412      -0.9979       0.5390
+       1.2867       0.0000       0.2500       0.7100       1.3053       1.9367       2.4934       2.8690       2.9756       2.7574       2.1994       1.3318       0.2282      -1.0011      -2.2217      -3.2900      -4.0712      -4.4557      -4.3741      -3.8075      -2.7919      -1.4173
+       1.3133       0.0000       0.2500       0.7150       1.3291       2.0031       2.6354       3.1235       3.3772       3.3293       2.9454       2.2286       1.2217       0.0041      -1.3154      -2.6089      -3.7426      -4.5909      -5.0504      -5.0516      -4.5684      -3.6221
+       1.3400       0.0000       0.2500       0.7200       1.3530       2.0707       2.7815       3.3897       3.8054       3.9544       3.7859       3.2789       2.4459       1.3325       0.0153      -1.4045      -2.8093      -4.0756      -5.0847      -5.7345      -5.9489      -5.6861
+       1.3667       0.0000       0.2500       0.7250       1.3771       2.1394       2.9319       3.6678       4.2616       4.6357       4.7282       4.4983       3.9305       3.0372       1.8585       0.4605      -1.0692      -2.6273      -4.1020      -5.3820      -6.3644      -6.9630
+       1.3933       0.0000       0.2500       0.7300       1.4013       2.2093       3.0866       3.9583       4.7466       5.3763       5.7801       5.9033       5.7082       5.1772       4.3142       3.1460       1.7205       0.1052      -1.6169      -3.3515      -4.9988      -6.4591
+       1.4200       0.0000       0.2500       0.7350       1.4258       2.2802       3.2457       4.2614       5.2618       6.1796       6.9495       7.5115       7.8142       7.8177       7.4957       6.8376       5.8492       4.5531       2.9883       1.2083      -0.7202      -2.7207
+       1.4467       0.0000       0.2500       0.7400       1.4503       2.3523       3.4092       4.5775       5.8083       7.0490       8.2450       9.3418      10.2867      11.0308      11.5304      11.7492      11.6591      11.2417      10.4891       9.4043       8.0014       6.3058
+       1.4733       0.0000       0.2500       0.7450       1.4751       2.4256       3.5773       4.9069       6.3873       7.9879       9.6754      11.4142      13.1671      14.8958      16.5617      18.1264      19.5525      20.8044      21.8484      22.6540      23.1938      23.4447
+       1.5000       0.0000       0.2500       0.7500       1.5000       2.5000       3.7500       5.2500       7.0000       9.0000      11.2500      13.7500      16.5000      19.5000      22.7500      26.2500      30.0000      34.0000      38.2500      42.7500      47.5000      52.5000
diff --git a/regtest/ves/rt-bf-legendre/bf2.values.data.reference b/regtest/ves/rt-bf-legendre/bf2.values.data.reference
index 6b7979859c..86221dfd65 100644
--- a/regtest/ves/rt-bf-legendre/bf2.values.data.reference
+++ b/regtest/ves/rt-bf-legendre/bf2.values.data.reference
@@ -4,304 +4,304 @@
 #! SET max 1.5
 #! SET nbins  301
 #! SET periodic false
-    -6.500000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000    -1.000000     1.000000
-    -6.473333     1.000000    -0.993333     0.980067    -0.960333     0.934328    -0.902313     0.864605    -0.821579     0.773662    -0.721327     0.665088    -0.605497     0.543135    -0.478607     0.412535    -0.345550     0.278288    -0.211382     0.145453    -0.081105     0.018920
-    -6.446667     1.000000    -0.986667     0.960267    -0.921327     0.870625    -0.809169     0.738175    -0.659045     0.573330    -0.482699     0.388903    -0.293735     0.198991    -0.106432     0.017748     0.065481    -0.141817     0.209992    -0.268935     0.317793    -0.355946
-    -6.420000     1.000000    -0.980000     0.940600    -0.882980     0.808861    -0.720446     0.620351    -0.511514     0.397099    -0.280396     0.164708    -0.053248    -0.050964     0.145200    -0.227105     0.294768    -0.346779     0.382268    -0.400919     0.402974    -0.389210
-    -6.393333     1.000000    -0.973333     0.921067    -0.845286     0.749004    -0.636026     0.510783    -0.378136     0.243163    -0.110939    -0.013684     0.126280    -0.223040     0.300918    -0.357758     0.392364    -0.404535     0.395049    -0.365607     0.318728    -0.257619
-    -6.366667     1.000000    -0.966667     0.901667    -0.808241     0.691024    -0.555789     0.409128    -0.258092     0.109805     0.028920    -0.151940     0.254108    -0.331528     0.381740    -0.403825     0.398413    -0.367609     0.314831    -0.244579     0.162148    -0.073299
-    -6.340000     1.000000    -0.960000     0.882400    -0.771840     0.634891    -0.479620     0.315055    -0.150596    -0.004601     0.142206    -0.255243     0.338513    -0.388891     0.405478    -0.389602     0.344654    -0.275805     0.189591    -0.093420    -0.004966     0.098045
-    -6.313333     1.000000    -0.953333     0.863267    -0.736079     0.580576    -0.407404     0.228239    -0.054888    -0.101596     0.231738    -0.328319     0.386869    -0.405936     0.387107    -0.334783     0.255743    -0.158519     0.052654     0.052107    -0.146620     0.223064
-    -6.286667     1.000000    -0.946667     0.844267    -0.700954     0.528047    -0.339029     0.148365     0.029757    -0.182638     0.300133    -0.375465     0.405720    -0.391980     0.339093    -0.255106     0.150414    -0.036723    -0.074083     0.171050    -0.245149     0.290047
-    -6.260000     1.000000    -0.940000     0.825400    -0.666460     0.477277    -0.274384     0.075125     0.104040    -0.249105     0.349819    -0.400583     0.400847    -0.354991     0.271703    -0.162923     0.042497     0.075343    -0.177476     0.253230    -0.295408     0.300915
-    -6.233333     1.000000    -0.933333     0.806667    -0.632593     0.428235    -0.213360     0.008221     0.168631    -0.302297     0.383045    -0.407198     0.377331    -0.301738     0.193276    -0.067711    -0.058210     0.168742    -0.250935     0.296034    -0.300326     0.265361
-    -6.206667     1.000000    -0.926667     0.788067    -0.599347     0.380892    -0.155849    -0.052639     0.224174    -0.343444     0.401888    -0.398491     0.339614    -0.237909     0.110476     0.023479    -0.145174     0.238638    -0.292632     0.301900    -0.267566     0.196687
-    -6.180000     1.000000    -0.920000     0.769600    -0.566720     0.335219    -0.101747    -0.107736     0.271286    -0.373700     0.408264    -0.377316     0.291554    -0.168235     0.028519     0.105617    -0.214475     0.283286    -0.304057     0.276376    -0.207095     0.108972
-    -6.153333     1.000000    -0.913333     0.751267    -0.534706     0.291188    -0.050949    -0.157346     0.310559    -0.394155     0.403937    -0.346227     0.236478    -0.096593    -0.048630     0.175352    -0.264245     0.303211    -0.288873     0.226652    -0.129453     0.015237
-    -6.126667     1.000000    -0.906667     0.733067    -0.503301     0.248771    -0.003353    -0.201736     0.342558    -0.405830     0.390526    -0.307498     0.177228    -0.026110    -0.118070     0.230699    -0.294191     0.300515    -0.252021     0.160484    -0.044596    -0.073614
-    -6.100000     1.000000    -0.900000     0.715000    -0.472500     0.207937     0.041141    -0.241164     0.367825    -0.409686     0.369510    -0.263146     0.116213     0.040749    -0.177801     0.270773    -0.305198     0.278339    -0.199029     0.085426     0.038834    -0.149308
-    -6.073333     1.000000    -0.893333     0.697067    -0.442299     0.168661     0.082632    -0.275884     0.386877    -0.406621     0.342244    -0.214944     0.055446     0.102097    -0.226577     0.295556    -0.298986     0.240412    -0.135503     0.008318     0.113900    -0.206317
-    -6.046667     1.000000    -0.886667     0.679267    -0.412694     0.130914     0.121217    -0.306140     0.400210    -0.397477     0.309958    -0.164446    -0.003417     0.156549    -0.263783     0.305701    -0.277842     0.190715    -0.066756    -0.065028     0.175524    -0.241704
-    -6.020000     1.000000    -0.880000     0.661600    -0.383680     0.094667     0.156991    -0.332168     0.408294    -0.383038     0.273766    -0.113003    -0.059034     0.203156    -0.289310     0.302355    -0.244385     0.133218     0.002442    -0.129995     0.220457    -0.254809
-    -5.993333     1.000000    -0.873333     0.644067    -0.355253     0.059894     0.190048    -0.354200     0.411580    -0.364038     0.234678    -0.061776    -0.110347     0.241337    -0.303463     0.287020    -0.201385     0.071679     0.068022    -0.183208     0.247140    -0.246832
-    -5.966667     1.000000    -0.866667     0.626667    -0.327407     0.026568     0.220480    -0.372458     0.410497    -0.341157     0.193601    -0.011754    -0.156553     0.270826    -0.306867     0.261424    -0.151622     0.009513     0.126698    -0.222495     0.255479    -0.220389
-    -5.940000     1.000000    -0.860000     0.609400    -0.300140    -0.005339     0.248377    -0.387159     0.405453    -0.315029     0.151345     0.036229    -0.197068     0.291623    -0.300391     0.227427    -0.097771    -0.050303     0.175995    -0.246795     0.246585    -0.179067
-    -5.913333     1.000000    -0.853333     0.592267    -0.273446    -0.035854     0.273829    -0.398511     0.396835    -0.286239     0.108632     0.081486    -0.231504     0.303943    -0.285082     0.186931    -0.042318    -0.105282     0.214226    -0.256022     0.222496    -0.127012
-    -5.886667     1.000000    -0.846667     0.575267    -0.247321    -0.065003     0.296921    -0.406719     0.385013    -0.255329     0.066103     0.123458    -0.259646     0.308179    -0.262105     0.141814     0.012498    -0.153452     0.240440    -0.250909     0.185906    -0.068568
-    -5.860000     1.000000    -0.840000     0.558400    -0.221760    -0.092813     0.317741    -0.411977     0.370335    -0.222797     0.024319     0.161705    -0.281424     0.304863    -0.232695     0.093879     0.064723    -0.193348     0.254355    -0.232840     0.139910    -0.007974
-    -5.833333     1.000000    -0.833333     0.541667    -0.196759    -0.119309     0.336372    -0.414476     0.353133    -0.189104    -0.016233     0.195895    -0.296895     0.294636    -0.198116     0.044811     0.112713    -0.223995     0.256262    -0.203688     0.087772     0.050874
-    -5.806667     1.000000    -0.826667     0.525067    -0.172314    -0.144519     0.352895    -0.414400     0.333721    -0.154668    -0.055130     0.225792    -0.306223     0.278217    -0.159626    -0.003855     0.155145    -0.244877     0.246936    -0.165655     0.032736     0.104602
-    -5.780000     1.000000    -0.820000     0.508600    -0.148420    -0.168467     0.367394    -0.411926     0.312395    -0.119873    -0.092015     0.251245    -0.309663     0.256378    -0.118447    -0.050751     0.191007    -0.255884     0.227535    -0.121124    -0.022143     0.150475
-    -5.753333     1.000000    -0.813333     0.492267    -0.125073    -0.191180     0.379946    -0.407224     0.289435    -0.085067    -0.126587     0.272180    -0.307542     0.229925    -0.075742    -0.094695     0.219596    -0.257269     0.199505    -0.072536    -0.074117     0.186459
-    -5.726667     1.000000    -0.806667     0.476067    -0.102267    -0.212683     0.390629    -0.400461     0.265104    -0.050567    -0.158600     0.288590    -0.300248     0.199675    -0.032601    -0.134695     0.240492    -0.249592     0.164487    -0.022274    -0.120839     0.211241
-    -5.700000     1.000000    -0.800000     0.460000    -0.080000    -0.233000     0.399520    -0.391796     0.239651    -0.016655    -0.187855     0.300530    -0.288213     0.166442     0.009979    -0.169949     0.253541    -0.233661     0.124235     0.027425    -0.160422     0.224205
-    -5.673333     1.000000    -0.793333     0.444067    -0.058266    -0.252157     0.406694    -0.381382     0.213308     0.016413    -0.214203     0.308103    -0.271906     0.131021     0.051100    -0.199845     0.258824    -0.210480     0.080540     0.074546    -0.191469     0.225383
-    -5.646667     1.000000    -0.786667     0.428267    -0.037061    -0.270180     0.412223    -0.369368     0.186294     0.048413    -0.237532     0.311460    -0.251818     0.094181     0.089969    -0.223950     0.256631    -0.181196     0.035162     0.117345    -0.213076     0.215380
-    -5.620000     1.000000    -0.780000     0.412600    -0.016380    -0.287091     0.416180    -0.355895     0.158813     0.079144    -0.257772     0.310789    -0.228455     0.056650     0.125906    -0.242003     0.247428    -0.147047    -0.010226     0.154388    -0.224819     0.195281
-    -5.593333     1.000000    -0.773333     0.397067     0.003781    -0.302917     0.418635    -0.341101     0.131056     0.108432    -0.274886     0.306310    -0.202329     0.019112     0.158342    -0.253903     0.231827    -0.109320    -0.054081     0.184569    -0.226719     0.166552
-    -5.566667     1.000000    -0.766667     0.381667     0.023426    -0.317680     0.419657    -0.325119     0.103201     0.136128    -0.288867     0.298268    -0.173950    -0.017803     0.186817    -0.259691     0.210557    -0.069305    -0.095030     0.207119    -0.219197     0.130936
-    -5.540000     1.000000    -0.760000     0.366400     0.042560    -0.331405     0.419314    -0.308073     0.075411     0.162103    -0.299740     0.286932    -0.143821    -0.053521     0.210981    -0.259540     0.184435    -0.028262    -0.131892     0.221598    -0.203015     0.090350
-    -5.513333     1.000000    -0.753333     0.351267     0.061187    -0.344115     0.417671    -0.290087     0.047842     0.186249    -0.307552     0.272585    -0.112434    -0.087527     0.230588    -0.253736     0.154337     0.012610    -0.163698     0.227878    -0.179219     0.046788
-    -5.486667     1.000000    -0.746667     0.336267     0.079313    -0.355835     0.414792    -0.271275     0.020632     0.208481    -0.312375     0.255523    -0.080259    -0.119369     0.245488    -0.242659     0.121170     0.052200    -0.189702     0.226119    -0.149068     0.002229
-    -5.460000     1.000000    -0.740000     0.321400     0.096940    -0.366587     0.410742    -0.251751    -0.006087     0.228728    -0.314300     0.236051    -0.047748    -0.148657     0.255626    -0.226776     0.085856     0.089506    -0.209378     0.216739    -0.113974    -0.041438
-    -5.433333     1.000000    -0.733333     0.306667     0.114074    -0.376395     0.405582    -0.231620    -0.032197     0.246939    -0.313436     0.214476    -0.015325    -0.175064     0.261030    -0.206613     0.049302     0.123649    -0.222420     0.200375    -0.075436    -0.082483
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-    -5.193333     1.000000    -0.673333     0.180067     0.246814    -0.425879     0.318714    -0.038536    -0.224996     0.317776    -0.204168    -0.024800     0.217486    -0.257945     0.133249     0.066487    -0.210917     0.212827    -0.079668    -0.096698     0.202267    -0.173714
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-    -5.140000     1.000000    -0.660000     0.153400     0.271260    -0.428355     0.291878     0.003790    -0.254827     0.312032    -0.162487    -0.077070     0.244824    -0.239054     0.077424     0.123429    -0.229758     0.178088    -0.011920    -0.152898     0.207806    -0.122194
-    -5.113333     1.000000    -0.653333     0.140267     0.282821    -0.428558     0.277728     0.024475    -0.267750     0.306577    -0.140339    -0.101712     0.254443    -0.225384     0.048304     0.148422    -0.232557     0.155233     0.022005    -0.174564     0.201247    -0.090553
-    -5.086667     1.000000    -0.646667     0.127267     0.293946    -0.428099     0.263150     0.044770    -0.279324     0.299506    -0.117554    -0.125121     0.261335    -0.209216     0.018946     0.170643    -0.231025     0.129477     0.054903    -0.191320     0.188915    -0.056468
-    -5.060000     1.000000    -0.640000     0.114400     0.304640    -0.426997     0.248188     0.064623    -0.289542     0.290905    -0.094301    -0.147144     0.265512    -0.190813    -0.010242     0.189824    -0.225317     0.101433     0.086048    -0.202879     0.171333    -0.021088
-    -5.033333     1.000000    -0.633333     0.101667     0.314907    -0.425272     0.232885     0.083989    -0.298402     0.280862    -0.070748    -0.167642     0.267011    -0.170450    -0.038873     0.205755    -0.215655     0.071731     0.114783    -0.209098     0.149147     0.014447
-    -5.006667     1.000000    -0.626667     0.089067     0.324753    -0.422945     0.217280     0.102824    -0.305907     0.269470    -0.047056    -0.186496     0.265895    -0.148415    -0.066583     0.218283    -0.202319     0.041008     0.140533    -0.209971     0.123102     0.049042
-    -4.980000     1.000000    -0.620000     0.076600     0.334180    -0.420035     0.201415     0.121087    -0.312065     0.256824    -0.023379    -0.203602     0.262244    -0.124998    -0.093035     0.227313    -0.185640     0.009894     0.162812    -0.205623     0.094020     0.081672
-    -4.953333     1.000000    -0.613333     0.064267     0.343194    -0.416562     0.185329     0.138743    -0.316888     0.243021     0.000134    -0.218875     0.256161    -0.100496    -0.117922     0.232803    -0.165992    -0.020999     0.181229    -0.196300     0.062767     0.111415
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-    -3.860000     1.000000    -0.340000    -0.326600     0.411740    -0.000035    -0.329370     0.205337     0.152662    -0.276992     0.042191     0.222037    -0.182478    -0.084620     0.223769    -0.068153    -0.164052     0.171963     0.040906    -0.189453     0.086685     0.122508
-    -3.833333     1.000000    -0.333333    -0.333333     0.407407     0.012346    -0.333333     0.193416     0.165981    -0.272977     0.024336     0.230266    -0.168657    -0.103325     0.221917    -0.046716    -0.177016     0.158120     0.064291    -0.191005     0.063079     0.140454
-    -3.806667     1.000000    -0.326667    -0.339933     0.402853     0.024653    -0.336778     0.181149     0.178770    -0.268002     0.006460     0.237192    -0.153794    -0.121133     0.218061    -0.024897    -0.187799     0.142202     0.086579    -0.189296     0.038397     0.155373
-    -3.780000     1.000000    -0.320000    -0.346400     0.398080     0.036875    -0.339704     0.168564     0.191000    -0.262093    -0.011357     0.242789    -0.137997    -0.137918     0.212255    -0.002925    -0.196295     0.124445     0.107446    -0.184387     0.013111     0.166986
-    -3.753333     1.000000    -0.313333    -0.352733     0.393094     0.049003    -0.342113     0.155689     0.202644    -0.255281    -0.029039     0.247041    -0.121376    -0.153561     0.204570     0.018974    -0.202426     0.105101     0.126592    -0.176390    -0.012301     0.175086
-    -3.726667     1.000000    -0.306667    -0.358933     0.387899     0.061027    -0.344007     0.142552     0.213676    -0.247597    -0.046512     0.249938    -0.104044    -0.167955     0.195091     0.040576    -0.206142     0.084443     0.143747    -0.165468    -0.037366     0.179539
-    -3.700000     1.000000    -0.300000    -0.365000     0.382500     0.072938    -0.345386     0.129181     0.224073    -0.239075    -0.063700     0.251476    -0.086118    -0.181002     0.183918     0.061664    -0.207422     0.062754     0.158675    -0.151828    -0.061624     0.180287
-    -3.673333     1.000000    -0.293333    -0.370933     0.376901     0.084724    -0.346255     0.115605     0.233813    -0.229751    -0.080535     0.251661    -0.067717    -0.192617     0.171164     0.082029    -0.206272     0.040329     0.171175    -0.135722    -0.084638     0.177348
-    -3.646667     1.000000    -0.286667    -0.376733     0.371106     0.096379    -0.346616     0.101851     0.242876    -0.219665    -0.096945     0.250502    -0.048961    -0.202725     0.156953     0.101472    -0.202728     0.017468     0.181082    -0.117434    -0.105994     0.170813
-    -3.620000     1.000000    -0.280000    -0.382400     0.365120     0.107891    -0.346473     0.087947     0.251245    -0.208857    -0.112866     0.248016    -0.029970    -0.211264     0.141422     0.119806    -0.196849    -0.005527     0.188274    -0.097284    -0.125319     0.160845
-    -3.593333     1.000000    -0.273333    -0.387933     0.358947     0.119253    -0.345831     0.073922     0.258902    -0.197369    -0.128235     0.244228    -0.010866    -0.218183     0.124716     0.136856    -0.188723    -0.028358     0.192668    -0.075617    -0.142278     0.147670
-    -3.566667     1.000000    -0.266667    -0.393333     0.352593     0.130457    -0.344693     0.059803     0.265835    -0.185245    -0.142989     0.239168     0.008232    -0.223445     0.106989     0.152462    -0.178458    -0.050729     0.194221    -0.052796    -0.156582     0.131579
-    -3.540000     1.000000    -0.260000    -0.398600     0.346060     0.141493    -0.343067     0.045618     0.272030    -0.172530    -0.157073     0.232871     0.027205    -0.227022     0.088399     0.166481    -0.166190    -0.072357     0.192933    -0.029201    -0.167994     0.112914
-    -3.513333     1.000000    -0.253333    -0.403733     0.339354     0.152353    -0.340956     0.031394     0.277478    -0.159272    -0.170432     0.225380     0.045937    -0.228903     0.069114     0.178786    -0.152071    -0.092970     0.188845    -0.005219    -0.176331     0.092066
-    -3.486667     1.000000    -0.246667    -0.408733     0.332479     0.163030    -0.338369     0.017160     0.282169    -0.145518    -0.183017     0.216740     0.064314    -0.229085     0.049302     0.189268    -0.136275    -0.112311     0.182036     0.018762    -0.181467     0.069462
-    -3.460000     1.000000    -0.240000    -0.413600     0.325440     0.173515    -0.335311     0.002941     0.286098    -0.131317    -0.194779     0.207005     0.082226    -0.227578     0.029135     0.197837    -0.118989    -0.130142     0.172621     0.042356    -0.183332     0.045561
-    -3.433333     1.000000    -0.233333    -0.418333     0.318241     0.183802    -0.331789    -0.011236     0.289260    -0.116720    -0.205677     0.196231     0.099567    -0.224407     0.008788     0.204423    -0.100419    -0.146249     0.160755     0.065189    -0.181915     0.020842
-    -3.406667     1.000000    -0.226667    -0.422933     0.310886     0.193882    -0.327813    -0.025344     0.291651    -0.101776    -0.215670     0.184480     0.116234    -0.219604    -0.011568     0.208975    -0.080780    -0.160438     0.146621     0.086903    -0.177264    -0.004207
-    -3.380000     1.000000    -0.220000    -0.427400     0.303380     0.203749    -0.323388    -0.039357     0.293270    -0.086536    -0.224724     0.171817     0.132131    -0.213215    -0.031761     0.211461    -0.060298    -0.172543     0.130437     0.107159    -0.169481    -0.029094
-    -3.353333     1.000000    -0.213333    -0.431733     0.295727     0.213395    -0.318526    -0.053250     0.294119    -0.071054    -0.232807     0.158313     0.147167    -0.205295    -0.051622     0.211870    -0.039204    -0.182424     0.112442     0.125646    -0.158723    -0.053335
-    -3.326667     1.000000    -0.206667    -0.435933     0.287933     0.222814    -0.313233    -0.066998     0.294200    -0.055379    -0.239893     0.144039     0.161254    -0.195910    -0.070988     0.210211    -0.017735    -0.189971     0.092904     0.142084    -0.145197    -0.076465
-    -3.300000     1.000000    -0.200000    -0.440000     0.280000     0.232000    -0.307520    -0.080576     0.293517    -0.039565    -0.245957     0.129072     0.174315    -0.185137    -0.089700     0.206511     0.003869    -0.195104     0.072105     0.156224    -0.129155    -0.098042
-    -3.273333     1.000000    -0.193333    -0.443933     0.271934     0.240946    -0.301396    -0.093960     0.292076    -0.023663    -0.250982     0.113490     0.186277    -0.173059    -0.107606     0.200819     0.025370    -0.197771     0.050344     0.167858    -0.110892    -0.117659
-    -3.246667     1.000000    -0.186667    -0.447733     0.263739     0.249645    -0.294872    -0.107126     0.289885    -0.007724    -0.254952     0.097375     0.197073    -0.159769    -0.124561     0.193199     0.046534    -0.197953     0.027933     0.176817    -0.090737    -0.134948
-    -3.220000     1.000000    -0.180000    -0.451400     0.255420     0.258093    -0.287958    -0.120051     0.286953     0.008198    -0.257856     0.080808     0.206646    -0.145367    -0.140431     0.183733     0.067129    -0.195662     0.005186     0.182976    -0.069051    -0.149591
-    -3.193333     1.000000    -0.173333    -0.454933     0.246981     0.266283    -0.280665    -0.132713     0.283291     0.024054    -0.259690     0.063875     0.214944    -0.129962    -0.155090     0.172523     0.086936    -0.190936    -0.017578     0.186253    -0.046216    -0.161319
-    -3.166667     1.000000    -0.166667    -0.458333     0.238426     0.274209    -0.273003    -0.145090     0.278912     0.039794    -0.260449     0.046661     0.221925    -0.113666    -0.168423     0.159683     0.105741    -0.183848    -0.040041     0.186610    -0.022633    -0.169924
-    -3.140000     1.000000    -0.160000    -0.461600     0.229760     0.281867    -0.264986    -0.157160     0.273830     0.055366    -0.260137     0.029252     0.227553    -0.096597    -0.180327     0.145341     0.123346    -0.174495    -0.061894     0.184057     0.001289    -0.175256
-    -3.113333     1.000000    -0.153333    -0.464733     0.220987     0.289252    -0.256623    -0.168903     0.268060     0.070723    -0.258759     0.011734     0.231801    -0.078880    -0.190710     0.129642     0.139565    -0.163001    -0.082838     0.178644     0.025136    -0.177227
-    -3.086667     1.000000    -0.146667    -0.467733     0.212113     0.296358    -0.247929    -0.180300     0.261620     0.085817    -0.256326    -0.005805     0.234649    -0.060641    -0.199495     0.112738     0.154228    -0.149518    -0.102587     0.170468     0.048500    -0.175816
-    -3.060000     1.000000    -0.140000    -0.470600     0.203140     0.303181    -0.238914    -0.191329     0.254529     0.100599    -0.252851    -0.023281     0.236087    -0.042009    -0.206616     0.094795     0.167184    -0.134219    -0.120874     0.159666     0.070982    -0.171061
-    -3.033333     1.000000    -0.133333    -0.473333     0.194074     0.309716    -0.229591    -0.201974     0.246805     0.115026    -0.248352    -0.040608     0.236111    -0.023116    -0.212022     0.075984     0.178300    -0.117296    -0.137453     0.146415     0.092202    -0.163067
-    -3.006667     1.000000    -0.126667    -0.475933     0.184919     0.315960    -0.219974    -0.212217     0.238471     0.129053    -0.242851    -0.057701     0.234727    -0.004094    -0.215674     0.056487     0.187463    -0.098963    -0.152102     0.130927     0.111801    -0.151996
-    -2.980000     1.000000    -0.120000    -0.478400     0.175680     0.321907    -0.210076    -0.222039     0.229548     0.142636    -0.236374    -0.074479     0.231948     0.014925    -0.217550     0.036489     0.194581    -0.079448    -0.164628     0.113448     0.129453    -0.138067
-    -2.953333     1.000000    -0.113333    -0.480733     0.166361     0.327555    -0.199910    -0.231426     0.220061     0.155735    -0.228948    -0.090861     0.227794     0.033807    -0.217640     0.016177     0.199586    -0.058992    -0.174867     0.094250     0.144862    -0.121552
-    -2.926667     1.000000    -0.106667    -0.482933     0.156966     0.332900    -0.189489    -0.240361     0.210034     0.168309    -0.220608    -0.106768     0.222294     0.052424    -0.215949    -0.004256     0.202430    -0.037846    -0.182686     0.073634     0.157775    -0.102769
-    -2.900000     1.000000    -0.100000    -0.485000     0.147500     0.337938    -0.178829    -0.248829     0.199493     0.180321    -0.211388    -0.122125     0.215485     0.070647    -0.212495    -0.024619     0.203089    -0.016268    -0.187984     0.051917     0.167980    -0.082077
-    -2.873333     1.000000    -0.093333    -0.486933     0.137967     0.342665    -0.167942    -0.256818     0.188465     0.191734    -0.201327    -0.136859     0.207410     0.088351    -0.207313    -0.044723     0.201562     0.005479    -0.190698     0.029434     0.175312    -0.059869
-    -2.846667     1.000000    -0.086667    -0.488733     0.128373     0.347080    -0.156843    -0.264313     0.176978     0.202515    -0.190466    -0.150900     0.198118     0.105415    -0.200448    -0.064382     0.197872     0.027132    -0.190797     0.006528     0.179653    -0.036563
-    -2.820000     1.000000    -0.080000    -0.490400     0.118720     0.351179    -0.145546    -0.271303     0.165061     0.212631    -0.178852    -0.164182     0.187668     0.121724    -0.191959    -0.083413     0.192063     0.048430    -0.188286    -0.016451     0.180939    -0.012598
-    -2.793333     1.000000    -0.073333    -0.491933     0.109014     0.354960    -0.134066    -0.277775     0.152744     0.222051    -0.166531    -0.176643     0.176122     0.137168    -0.181918    -0.101642     0.184201     0.069117    -0.183204    -0.039154     0.179153     0.011577
-    -2.766667     1.000000    -0.066667    -0.493333     0.099259     0.358420    -0.122418    -0.283721     0.140057     0.230749    -0.153552    -0.188224     0.163549     0.151641    -0.170409    -0.118899     0.174373     0.088945    -0.175627    -0.061237     0.174333     0.035512
-    -2.740000     1.000000    -0.060000    -0.494600     0.089460     0.361557    -0.110616    -0.289129     0.127031     0.238697    -0.139969    -0.198871     0.150024     0.165046    -0.157528    -0.135029     0.162689     0.107677    -0.165660    -0.082368     0.166565     0.058761
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-    -2.686667     1.000000    -0.046667    -0.496733     0.069746     0.366854    -0.086612    -0.298302     0.100092     0.252256    -0.111207    -0.217170     0.120445     0.188299    -0.128078    -0.163322     0.134275     0.140974    -0.139147    -0.120516     0.142776     0.101497
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-    -2.580000     1.000000    -0.020000    -0.499400     0.029980     0.373501    -0.037430    -0.309878     0.043593     0.269509    -0.048930    -0.240698     0.053673     0.218583    -0.057951    -0.200734     0.061849     0.185792    -0.065424    -0.172926     0.068716     0.161600
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-    -2.526667     1.000000    -0.006667    -0.499933     0.009999     0.374833    -0.012497    -0.312208     0.014578     0.273000    -0.016396    -0.245492     0.018030     0.224804    -0.019525    -0.208496     0.020910     0.195195    -0.022206    -0.184063     0.023427     0.174555
-    -2.500000     1.000000     0.000000    -0.500000    -0.000000     0.375000     0.000000    -0.312500    -0.000000     0.273438     0.000000    -0.246094    -0.000000     0.225586     0.000000    -0.209473    -0.000000     0.196381     0.000000    -0.185471    -0.000000     0.176197
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-    -2.446667     1.000000     0.013333    -0.499733    -0.019994     0.374333     0.024979    -0.311334    -0.029120     0.271689     0.032727    -0.243691    -0.035955     0.222465     0.038893    -0.205574    -0.041600     0.191651     0.044113    -0.179860    -0.046461     0.169659
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-    -2.366667     1.000000     0.033333    -0.498333    -0.049907     0.370839     0.062176    -0.305233    -0.072189     0.262567     0.080700    -0.231199    -0.088077     0.206305     0.094526    -0.185493    -0.100178     0.167429     0.105119    -0.151315    -0.109409     0.136637
-    -2.340000     1.000000     0.040000    -0.497600    -0.059840     0.369011     0.074441    -0.302050    -0.086244     0.257826     0.096142    -0.224736    -0.104563     0.197992     0.111750    -0.175229    -0.117851     0.155144     0.122965    -0.136960    -0.127162     0.120194
-    -2.313333     1.000000     0.046667    -0.496733    -0.069746     0.366854     0.086612    -0.298302    -0.100092     0.252256     0.111207    -0.217170    -0.120445     0.188299     0.128078    -0.163322    -0.134275     0.140974     0.139147    -0.120516    -0.142776     0.101497
-    -2.286667     1.000000     0.053333    -0.495733    -0.079621     0.364369     0.098676    -0.293992    -0.113699     0.245873     0.125835    -0.208535    -0.135628     0.177293     0.143379    -0.149881    -0.149275     0.125089     0.153444    -0.102227    -0.155986     0.080893
-    -2.260000     1.000000     0.060000    -0.494600    -0.089460     0.361557     0.110616    -0.289129    -0.127031     0.238697     0.139969    -0.198871    -0.150024     0.165046     0.157528    -0.135029    -0.162689     0.107677     0.165660    -0.082368    -0.166565     0.058761
-    -2.233333     1.000000     0.066667    -0.493333    -0.099259     0.358420     0.122418    -0.283721    -0.140057     0.230749     0.153552    -0.188224    -0.163549     0.151641     0.170409    -0.118899    -0.174373     0.088945     0.175627    -0.061237    -0.174333     0.035512
-    -2.206667     1.000000     0.073333    -0.491933    -0.109014     0.354960     0.134066    -0.277775    -0.152744     0.222051     0.166531    -0.176643    -0.176122     0.137168     0.181918    -0.101642    -0.184201     0.069117     0.183204    -0.039154    -0.179153     0.011577
-    -2.180000     1.000000     0.080000    -0.490400    -0.118720     0.351179     0.145546    -0.271303    -0.165061     0.212631     0.178852    -0.164182    -0.187668     0.121724     0.191959    -0.083413    -0.192063     0.048430     0.188286    -0.016451    -0.180939    -0.012598
-    -2.153333     1.000000     0.086667    -0.488733    -0.128373     0.347080     0.156843    -0.264313    -0.176978     0.202515     0.190466    -0.150900    -0.198118     0.105415     0.200448    -0.064382    -0.197872     0.027132     0.190797     0.006528    -0.179653    -0.036563
-    -2.126667     1.000000     0.093333    -0.486933    -0.137967     0.342665     0.167942    -0.256818    -0.188465     0.191734     0.201327    -0.136859    -0.207410     0.088351     0.207313    -0.044723    -0.201562     0.005479     0.190698     0.029434    -0.175312    -0.059869
-    -2.100000     1.000000     0.100000    -0.485000    -0.147500     0.337937     0.178829    -0.248829    -0.199493     0.180321     0.211388    -0.122125    -0.215485     0.070647     0.212495    -0.024619    -0.203089    -0.016268     0.187984     0.051917    -0.167980    -0.082077
-    -2.073333     1.000000     0.106667    -0.482933    -0.156966     0.332900     0.189489    -0.240361    -0.210034     0.168309     0.220608    -0.106768    -0.222294     0.052424     0.215949    -0.004256    -0.202430    -0.037846     0.182686     0.073634    -0.157775    -0.102769
-    -2.046667     1.000000     0.113333    -0.480733    -0.166361     0.327555     0.199910    -0.231426    -0.220061     0.155735     0.228948    -0.090861    -0.227794     0.033807     0.217640     0.016177    -0.199586    -0.058992     0.174867     0.094250    -0.144862    -0.121552
-    -2.020000     1.000000     0.120000    -0.478400    -0.175680     0.321907     0.210076    -0.222039    -0.229548     0.142636     0.236374    -0.074479    -0.231948     0.014925     0.217550     0.036489    -0.194581    -0.079448     0.164628     0.113448    -0.129453    -0.138067
-    -1.993333     1.000000     0.126667    -0.475933    -0.184919     0.315960     0.219974    -0.212217    -0.238471     0.129053     0.242851    -0.057701    -0.234727    -0.004094     0.215674     0.056487    -0.187463    -0.098963     0.152102     0.130927    -0.111801    -0.151996
-    -1.966667     1.000000     0.133333    -0.473333    -0.194074     0.309716     0.229591    -0.201974    -0.246805     0.115026     0.248352    -0.040608    -0.236111    -0.023116     0.212022     0.075984    -0.178300    -0.117296     0.137453     0.146415    -0.092202    -0.163067
-    -1.940000     1.000000     0.140000    -0.470600    -0.203140     0.303181     0.238914    -0.191329    -0.254529     0.100599     0.252851    -0.023281    -0.236087    -0.042009     0.206616     0.094795    -0.167184    -0.134219     0.120874     0.159666    -0.070982    -0.171061
-    -1.913333     1.000000     0.146667    -0.467733    -0.212113     0.296358     0.247929    -0.180300    -0.261620     0.085817     0.256326    -0.005805    -0.234649    -0.060641     0.199495     0.112738    -0.154228    -0.149518     0.102587     0.170468    -0.048500    -0.175816
-    -1.886667     1.000000     0.153333    -0.464733    -0.220987     0.289252     0.256623    -0.168903    -0.268060     0.070723     0.258759     0.011734    -0.231801    -0.078880     0.190710     0.129642    -0.139565    -0.163001     0.082838     0.178644    -0.025136    -0.177227
-    -1.860000     1.000000     0.160000    -0.461600    -0.229760     0.281867     0.264986    -0.157160    -0.273830     0.055366     0.260137     0.029252    -0.227553    -0.096597     0.180327     0.145341    -0.123346    -0.174495     0.061894     0.184057    -0.001289    -0.175256
-    -1.833333     1.000000     0.166667    -0.458333    -0.238426     0.274209     0.273003    -0.145090    -0.278912     0.039794     0.260449     0.046661    -0.221925    -0.113666     0.168423     0.159683    -0.105741    -0.183848     0.040041     0.186610     0.022633    -0.169924
-    -1.806667     1.000000     0.173333    -0.454933    -0.246981     0.266283     0.280665    -0.132713    -0.283291     0.024054     0.259690     0.063875    -0.214944    -0.129962     0.155090     0.172523    -0.086936    -0.190936     0.017578     0.186253     0.046216    -0.161319
-    -1.780000     1.000000     0.180000    -0.451400    -0.255420     0.258093     0.287958    -0.120051    -0.286953     0.008198     0.257856     0.080808    -0.206646    -0.145367     0.140431     0.183733    -0.067129    -0.195662    -0.005186     0.182976     0.069051    -0.149591
-    -1.753333     1.000000     0.186667    -0.447733    -0.263739     0.249645     0.294872    -0.107126    -0.289885    -0.007724     0.254952     0.097375    -0.197073    -0.159769     0.124561     0.193199    -0.046534    -0.197953    -0.027933     0.176817     0.090737    -0.134948
-    -1.726667     1.000000     0.193333    -0.443933    -0.271934     0.240946     0.301396    -0.093960    -0.292076    -0.023663     0.250982     0.113490    -0.186277    -0.173059     0.107606     0.200819    -0.025370    -0.197771    -0.050344     0.167858     0.110892    -0.117659
-    -1.700000     1.000000     0.200000    -0.440000    -0.280000     0.232000     0.307520    -0.080576    -0.293517    -0.039565     0.245957     0.129072    -0.174315    -0.185137     0.089700     0.206511    -0.003869    -0.195104    -0.072105     0.156224     0.129155    -0.098042
-    -1.673333     1.000000     0.206667    -0.435933    -0.287933     0.222814     0.313233    -0.066998    -0.294200    -0.055379     0.239893     0.144039    -0.161254    -0.195910     0.070988     0.210211     0.017735    -0.189971    -0.092904     0.142084     0.145197    -0.076465
-    -1.646667     1.000000     0.213333    -0.431733    -0.295727     0.213395     0.318526    -0.053250    -0.294119    -0.071054     0.232807     0.158313    -0.147167    -0.205295     0.051622     0.211870     0.039204    -0.182424    -0.112442     0.125646     0.158723    -0.053335
-    -1.620000     1.000000     0.220000    -0.427400    -0.303380     0.203749     0.323388    -0.039357    -0.293270    -0.086536     0.224724     0.171817    -0.132131    -0.213215     0.031761     0.211461     0.060298    -0.172543    -0.130437     0.107159     0.169481    -0.029094
-    -1.593333     1.000000     0.226667    -0.422933    -0.310886     0.193882     0.327813    -0.025344    -0.291651    -0.101776     0.215670     0.184480    -0.116234    -0.219604     0.011568     0.208975     0.080780    -0.160438    -0.146621     0.086903     0.177264    -0.004207
-    -1.566667     1.000000     0.233333    -0.418333    -0.318241     0.183802     0.331789    -0.011236    -0.289260    -0.116720     0.205677     0.196231    -0.099567    -0.224407    -0.008788     0.204423     0.100419    -0.146249    -0.160755     0.065189     0.181915     0.020842
-    -1.540000     1.000000     0.240000    -0.413600    -0.325440     0.173515     0.335311     0.002941    -0.286098    -0.131317     0.194779     0.207005    -0.082226    -0.227578    -0.029135     0.197837     0.118989    -0.130142    -0.172621     0.042356     0.183332     0.045561
-    -1.513333     1.000000     0.246667    -0.408733    -0.332479     0.163030     0.338369     0.017160    -0.282169    -0.145518     0.183017     0.216740    -0.064314    -0.229085    -0.049302     0.189268     0.136275    -0.112311    -0.182036     0.018762     0.181467     0.069462
-    -1.486667     1.000000     0.253333    -0.403733    -0.339354     0.152353     0.340956     0.031394    -0.277478    -0.159272     0.170432     0.225380    -0.045937    -0.228903    -0.069114     0.178786     0.152071    -0.092970    -0.188845    -0.005219     0.176331     0.092066
-    -1.460000     1.000000     0.260000    -0.398600    -0.346060     0.141493     0.343067     0.045618    -0.272030    -0.172530     0.157073     0.232871    -0.027205    -0.227022    -0.088399     0.166481     0.166190    -0.072357    -0.192933    -0.029201     0.167994     0.112914
-    -1.433333     1.000000     0.266667    -0.393333    -0.352593     0.130457     0.344693     0.059803    -0.265835    -0.185245     0.142989     0.239168    -0.008232    -0.223445    -0.106989     0.152462     0.178458    -0.050729    -0.194221    -0.052796     0.156582     0.131579
-    -1.406667     1.000000     0.273333    -0.387933    -0.358947     0.119253     0.345831     0.073922    -0.258902    -0.197369     0.128235     0.244228     0.010866    -0.218183    -0.124716     0.136856     0.188723    -0.028358    -0.192668    -0.075617     0.142278     0.147670
-    -1.380000     1.000000     0.280000    -0.382400    -0.365120     0.107891     0.346473     0.087947    -0.251245    -0.208857     0.112866     0.248016     0.029970    -0.211264    -0.141422     0.119806     0.196849    -0.005527    -0.188274    -0.097284     0.125319     0.160845
-    -1.353333     1.000000     0.286667    -0.376733    -0.371106     0.096379     0.346616     0.101851    -0.242876    -0.219665     0.096945     0.250502     0.048961    -0.202725    -0.156953     0.101472     0.202728     0.017468    -0.181082    -0.117434     0.105994     0.170813
-    -1.326667     1.000000     0.293333    -0.370933    -0.376901     0.084724     0.346255     0.115605    -0.233813    -0.229751     0.080535     0.251661     0.067717    -0.192617    -0.171164     0.082029     0.206272     0.040329    -0.171175    -0.135722     0.084638     0.177348
-    -1.300000     1.000000     0.300000    -0.365000    -0.382500     0.072937     0.345386     0.129181    -0.224073    -0.239075     0.063700     0.251476     0.086118    -0.181002    -0.183918     0.061664     0.207422     0.062754    -0.158675    -0.151828     0.061624     0.180287
-    -1.273333     1.000000     0.306667    -0.358933    -0.387899     0.061027     0.344007     0.142552    -0.213676    -0.247597     0.046512     0.249938     0.104044    -0.167955    -0.195091     0.040576     0.206142     0.084443    -0.143747    -0.165468     0.037366     0.179539
-    -1.246667     1.000000     0.313333    -0.352733    -0.393094     0.049003     0.342113     0.155689    -0.202644    -0.255281     0.029039     0.247041     0.121376    -0.153561    -0.204570     0.018974     0.202426     0.105101    -0.126592    -0.176390     0.012301     0.175086
-    -1.220000     1.000000     0.320000    -0.346400    -0.398080     0.036875     0.339704     0.168564    -0.191000    -0.262093     0.011357     0.242789     0.137997    -0.137918    -0.212255    -0.002925     0.196295     0.124445    -0.107446    -0.184387    -0.013111     0.166986
-    -1.193333     1.000000     0.326667    -0.339933    -0.402853     0.024653     0.336778     0.181149    -0.178770    -0.268002    -0.006460     0.237192     0.153794    -0.121133    -0.218061    -0.024897     0.187799     0.142202    -0.086579    -0.189296    -0.038397     0.155373
-    -1.166667     1.000000     0.333333    -0.333333    -0.407407     0.012346     0.333333     0.193416    -0.165981    -0.272977    -0.024336     0.230266     0.168657    -0.103325    -0.221917    -0.046716     0.177016     0.158120    -0.064291    -0.191005    -0.063079     0.140454
-    -1.140000     1.000000     0.340000    -0.326600    -0.411740    -0.000035     0.329370     0.205337    -0.152662    -0.276992    -0.042191     0.222037     0.182478    -0.084620    -0.223769    -0.068153     0.164052     0.171963    -0.040906    -0.189453    -0.086685     0.122508
-    -1.113333     1.000000     0.346667    -0.319733    -0.415846    -0.012480     0.324889     0.216885    -0.138844    -0.280023    -0.059946     0.212536     0.195157    -0.065154    -0.223581    -0.088980     0.149039     0.183523    -0.016772    -0.184633    -0.108754     0.101883
-    -1.086667     1.000000     0.353333    -0.312733    -0.419721    -0.024977     0.319891     0.228033    -0.124559    -0.282049    -0.077522     0.201801     0.206599    -0.045071    -0.221332    -0.108970     0.132138     0.192619     0.007749    -0.176594    -0.128850     0.078986
-    -1.060000     1.000000     0.360000    -0.305600    -0.423360    -0.037517     0.314377     0.238753    -0.109843    -0.283053    -0.094838     0.189878     0.216714    -0.024522    -0.217021    -0.127904     0.113532     0.199098     0.032281    -0.165440    -0.146565     0.054280
-    -1.033333     1.000000     0.366667    -0.298333    -0.426759    -0.050087     0.308350     0.249019    -0.094730    -0.283018    -0.111812     0.176821     0.225422    -0.003664    -0.210665    -0.145568     0.093429     0.202844     0.056444    -0.151333    -0.161530     0.028272
-    -1.006667     1.000000     0.373333    -0.290933    -0.429914    -0.062677     0.301812     0.258805    -0.079258    -0.281935    -0.128365     0.162688     0.232647     0.017341    -0.202301    -0.161759     0.072060     0.203773     0.079854    -0.134484    -0.173424     0.001507
-    -0.980000     1.000000     0.380000    -0.283400    -0.432820    -0.075275     0.294768     0.268084    -0.063467    -0.279794    -0.144415     0.147547     0.238325     0.038328    -0.191983    -0.176287     0.049672     0.201840     0.102136    -0.115159    -0.181979    -0.025445
-    -0.953333     1.000000     0.386667    -0.275733    -0.435473    -0.087870     0.287221     0.276832    -0.047397    -0.276591    -0.159883     0.131471     0.242398     0.059129    -0.179785    -0.188973     0.026531     0.197039     0.122924    -0.093671    -0.186987    -0.052001
-    -0.926667     1.000000     0.393333    -0.267933    -0.437867    -0.100449     0.279176     0.285024    -0.031090    -0.272325    -0.174692     0.114540     0.244820     0.079572    -0.165798    -0.199658     0.002916     0.189402     0.141869    -0.070376    -0.188308    -0.077575
-    -0.900000     1.000000     0.400000    -0.260000    -0.440000    -0.113000     0.270640     0.292636    -0.014590    -0.266999    -0.188764     0.096839     0.245553     0.099488    -0.150135    -0.208200    -0.020882     0.179004     0.158645    -0.045669    -0.185869    -0.101593
-    -0.873333     1.000000     0.406667    -0.251933    -0.441866    -0.125511     0.261619     0.299644     0.002058    -0.260619    -0.202023     0.078460     0.244572     0.118708    -0.132923    -0.214478    -0.044566     0.165959     0.172954    -0.019977    -0.179672    -0.123502
-    -0.846667     1.000000     0.413333    -0.243733    -0.443461    -0.137970     0.252119     0.306025     0.018809    -0.253195    -0.214399     0.059501     0.241860     0.137064    -0.114307    -0.218393    -0.067833     0.150420     0.184533     0.006247    -0.169793    -0.142787
-    -0.820000     1.000000     0.420000    -0.235400    -0.444780    -0.150363     0.242149     0.311758     0.035614    -0.244742    -0.225819     0.040064     0.237414     0.154393    -0.094449    -0.219869    -0.090381     0.132580     0.193156     0.032530    -0.156384    -0.158982
-    -0.793333     1.000000     0.426667    -0.226933    -0.445819    -0.162678     0.231718     0.316821     0.052427    -0.235277    -0.236217     0.020256     0.231242     0.170537    -0.073526    -0.218857    -0.111908     0.112668     0.198641     0.058390    -0.139671    -0.171677
-    -0.766667     1.000000     0.433333    -0.218333    -0.446574    -0.174902     0.220836     0.321193     0.069196    -0.224822    -0.245529     0.000188     0.223363     0.185344    -0.051729    -0.215335    -0.132123     0.090948     0.200855     0.083343    -0.119954    -0.180537
-    -0.740000     1.000000     0.440000    -0.209600    -0.447040    -0.187021     0.209512     0.324857     0.085873    -0.213404    -0.253694    -0.020024     0.213811     0.198669    -0.029259    -0.209307    -0.150742     0.067717     0.199714     0.106911    -0.097597    -0.185303
-    -0.713333     1.000000     0.446667    -0.200733    -0.447213    -0.199021     0.197757     0.327792     0.102405    -0.201054    -0.260657    -0.040262     0.202628     0.210379    -0.006331    -0.200806    -0.167498     0.043300     0.195188     0.128631    -0.073029    -0.185808
-    -0.686667     1.000000     0.453333    -0.191733    -0.447087    -0.210889     0.185584     0.329982     0.118741    -0.187804    -0.266364    -0.060404     0.189872     0.220348     0.016832    -0.189893    -0.182141     0.018044     0.187306     0.148064    -0.046735    -0.181975
-    -0.660000     1.000000     0.460000    -0.182600    -0.446660    -0.222611     0.173006     0.331411     0.134829    -0.173695    -0.270769    -0.080327     0.175612     0.228465     0.040000    -0.176660    -0.194443    -0.007678     0.176149     0.164807    -0.019245    -0.173830
-    -0.633333     1.000000     0.466667    -0.173333    -0.445926    -0.234173     0.160036     0.332063     0.150615    -0.158767    -0.273830    -0.099906     0.159930     0.234629     0.062937    -0.161227    -0.204203    -0.033484     0.161859     0.178495     0.008872    -0.161497
-    -0.606667     1.000000     0.473333    -0.163933    -0.444881    -0.245560     0.146688     0.331925     0.166046    -0.143069    -0.275511    -0.119014     0.142919     0.238755     0.085403    -0.143740    -0.211248    -0.058975     0.144634     0.188816     0.037020    -0.145205
-    -0.580000     1.000000     0.480000    -0.154400    -0.443520    -0.256757     0.132978     0.330985     0.181068    -0.126650    -0.275779    -0.137525     0.124685     0.240775     0.107160    -0.124377    -0.215438    -0.083754     0.124727     0.195512     0.064590    -0.125280
-    -0.553333     1.000000     0.486667    -0.144733    -0.441839    -0.267750     0.118923     0.329230     0.195628    -0.109566    -0.274611    -0.155314     0.105345     0.240635     0.127968    -0.103340    -0.216668    -0.107419     0.102444     0.198393     0.090969    -0.102144
-    -0.526667     1.000000     0.493333    -0.134933    -0.439834    -0.278523     0.104538     0.326652     0.209671    -0.091875    -0.271988    -0.172256     0.085028     0.238300     0.147592    -0.080855    -0.214871    -0.129579     0.078140     0.197337     0.115554    -0.076307
-    -0.500000     1.000000     0.500000    -0.125000    -0.437500    -0.289062     0.089844     0.323242     0.223145    -0.073639    -0.267899    -0.188229     0.063871     0.233753     0.165804    -0.057174    -0.210019    -0.149855     0.052217     0.192296     0.137767    -0.048358
-    -0.473333     1.000000     0.506667    -0.114933    -0.434833    -0.299352     0.074857     0.318994     0.235995    -0.054925    -0.262338    -0.203112     0.042025     0.226996     0.182384    -0.032567    -0.202126    -0.167889     0.025113     0.183303     0.157067    -0.018955
-    -0.446667     1.000000     0.513333    -0.104733    -0.431827    -0.309375     0.059599     0.313902     0.248168    -0.035803    -0.255309    -0.216789     0.019646     0.218053     0.197123    -0.007326    -0.191252    -0.183348    -0.002699     0.170468     0.172965     0.011193
-    -0.420000     1.000000     0.520000    -0.094400    -0.428480    -0.319117     0.044091     0.307964     0.259613    -0.016346    -0.246822    -0.229149    -0.003099     0.206965     0.209825     0.018243    -0.177497    -0.195931    -0.030719     0.153985     0.185033     0.041337
-    -0.393333     1.000000     0.526667    -0.083933    -0.424786    -0.328561     0.028353     0.301177     0.270277     0.003369    -0.236895    -0.240085    -0.026035     0.193797     0.220314     0.043822    -0.161006    -0.205376    -0.058432     0.134128     0.192920     0.070707
-    -0.366667     1.000000     0.533333    -0.073333    -0.420741    -0.337691     0.012409     0.293543     0.280111     0.023261    -0.225554    -0.249496    -0.048983     0.178633     0.228429     0.069082    -0.141969    -0.211466    -0.085311     0.111247     0.196362     0.098532
-    -0.340000     1.000000     0.540000    -0.062600    -0.416340    -0.346491    -0.003718     0.285062     0.289063     0.043247    -0.212833    -0.257289    -0.071757     0.161580     0.234032     0.093689    -0.120618    -0.214030    -0.110831     0.085767     0.195189     0.124055
-    -0.313333     1.000000     0.546667    -0.051733    -0.411579    -0.354944    -0.020002     0.275741     0.297087     0.063241    -0.198775    -0.263378    -0.094166     0.142765     0.237008     0.117307    -0.097227    -0.212955    -0.134475     0.058182     0.189336     0.146559
-    -0.286667     1.000000     0.553333    -0.040733    -0.406454    -0.363033    -0.036418     0.265584     0.304134     0.083153    -0.183431    -0.267685    -0.116017     0.122335     0.237270     0.139604    -0.072107    -0.208183    -0.155748     0.029044     0.178847     0.165384
-    -0.260000     1.000000     0.560000    -0.029600    -0.400960    -0.370741    -0.052939     0.254600     0.310160     0.102893    -0.166860    -0.270143    -0.137116     0.100459     0.234756     0.160253    -0.045605    -0.199719    -0.174183    -0.001043     0.163878     0.179946
-    -0.233333     1.000000     0.566667    -0.018333    -0.395093    -0.378050    -0.069537     0.242800     0.315122     0.122367    -0.149131    -0.270694    -0.157268     0.077325     0.229436     0.178938    -0.018103    -0.187630    -0.189355    -0.031435     0.144700     0.189757
-    -0.206667     1.000000     0.573333    -0.006933    -0.388847    -0.384944    -0.086184     0.230198     0.318977     0.141478    -0.130320    -0.269292    -0.176280     0.053139     0.221309     0.195361     0.009992    -0.172052    -0.200888    -0.061459     0.121696     0.194442
-    -0.180000     1.000000     0.580000     0.004600    -0.382220    -0.391403    -0.102849     0.216807     0.321688     0.160130    -0.110514    -0.265903    -0.193960     0.028125     0.210411     0.209243     0.038248    -0.153184    -0.208466    -0.090429     0.095357     0.193756
-    -0.153333     1.000000     0.586667     0.016267    -0.375206    -0.397411    -0.119502     0.202645     0.323217     0.178224    -0.089805    -0.260505    -0.210124     0.002523     0.196807     0.220330     0.066217    -0.131293    -0.211842    -0.117657     0.066274     0.187592
-    -0.126667     1.000000     0.593333     0.028067    -0.367801    -0.402950    -0.136110     0.187734     0.323531     0.195661    -0.068298    -0.253089    -0.224592    -0.023412     0.180602     0.228400     0.093438    -0.106709    -0.210846    -0.142473     0.035130     0.175995
-    -0.100000     1.000000     0.600000     0.040000    -0.360000    -0.408000    -0.152640     0.172096     0.322598     0.212339    -0.046103    -0.243663    -0.237193    -0.049414     0.161931     0.233262     0.119448    -0.079824    -0.205394    -0.164236     0.002686     0.159168
-    -0.073333     1.000000     0.606667     0.052067    -0.351799    -0.412544    -0.169058     0.155756     0.320392     0.228160    -0.023339    -0.232246    -0.247765    -0.075204     0.140968     0.234765     0.143783    -0.051087    -0.195488    -0.182355    -0.030235     0.137469
-    -0.046667     1.000000     0.613333     0.064267    -0.343194    -0.416562    -0.185329     0.138743     0.316888     0.243021    -0.000134    -0.218875    -0.256161    -0.100496     0.117922     0.232803     0.165992    -0.020999    -0.181229    -0.196300    -0.062767     0.111415
-    -0.020000     1.000000     0.620000     0.076600    -0.334180    -0.420035    -0.201415     0.121087     0.312065     0.256824     0.023379    -0.203602    -0.262244    -0.124998     0.093035     0.227313     0.185640     0.009894    -0.162812    -0.205623    -0.094020     0.081672
-     0.006667     1.000000     0.626667     0.089067    -0.324753    -0.422945    -0.217280     0.102824     0.305907     0.269470     0.047056    -0.186496    -0.265895    -0.148415     0.066583     0.218283     0.202319     0.041008    -0.140533    -0.209971    -0.123102     0.049042
-     0.033333     1.000000     0.633333     0.101667    -0.314907    -0.425272    -0.232885     0.083989     0.298402     0.280862     0.070748    -0.167642    -0.267011    -0.170450     0.038873     0.205755     0.215655     0.071731    -0.114783    -0.209098    -0.149147     0.014447
-     0.060000     1.000000     0.640000     0.114400    -0.304640    -0.426997    -0.248188     0.064623     0.289542     0.290905     0.094301    -0.147144    -0.265512    -0.190813     0.010242     0.189824     0.225317     0.101433    -0.086048    -0.202879    -0.171333    -0.021088
-     0.086667     1.000000     0.646667     0.127267    -0.293946    -0.428099    -0.263150     0.044770     0.279324     0.299506     0.117554    -0.125121    -0.261335    -0.209216    -0.018946     0.170643     0.231025     0.129477    -0.054903    -0.191320    -0.188915    -0.056468
-     0.113333     1.000000     0.653333     0.140267    -0.282821    -0.428558    -0.277728     0.024475     0.267750     0.306577     0.140339    -0.101712    -0.254443    -0.225384    -0.048304     0.148422     0.232557     0.155233    -0.022005    -0.174564    -0.201247    -0.090553
-     0.140000     1.000000     0.660000     0.153400    -0.271260    -0.428355    -0.291878     0.003790     0.254827     0.312032     0.162487    -0.077070    -0.244824    -0.239054    -0.077424     0.123429     0.229758     0.178088     0.011920    -0.152898    -0.207806    -0.122194
-     0.166667     1.000000     0.666667     0.166667    -0.259259    -0.427469    -0.305556    -0.017233     0.240569     0.315790     0.183822    -0.051370    -0.232491    -0.249982    -0.105884     0.095990     0.222546     0.197464     0.046087    -0.126752    -0.208216    -0.150267
-     0.193333     1.000000     0.673333     0.180067    -0.246814    -0.425879    -0.318714    -0.038536     0.224996     0.317776     0.204168    -0.024800    -0.217486    -0.257945    -0.133249     0.066487     0.210917     0.212827     0.079668    -0.096698    -0.202267    -0.173714
-     0.220000     1.000000     0.680000     0.193600    -0.233920    -0.423565    -0.331307    -0.060059     0.208132     0.317920     0.223344     0.002433    -0.199882    -0.262743    -0.159080     0.035353     0.194952     0.223706     0.111808    -0.063443    -0.189935    -0.191583
-     0.246667     1.000000     0.686667     0.207267    -0.220573    -0.420505    -0.343286    -0.081738     0.190009     0.316158     0.241171     0.030106    -0.179780    -0.264208    -0.182939     0.003073     0.174822     0.229706     0.141646    -0.027821    -0.171393    -0.203065
-     0.273333     1.000000     0.693333     0.221067    -0.206767    -0.416678    -0.354600    -0.103504     0.170669     0.312435     0.257469     0.057981    -0.157317    -0.262206    -0.204393    -0.029825     0.150788     0.230519     0.168334     0.009226    -0.147017    -0.207532
-     0.300000     1.000000     0.700000     0.235000    -0.192500    -0.412062    -0.365199    -0.125286     0.150155     0.306704     0.272060     0.085806    -0.132659    -0.256640    -0.223022    -0.062771     0.123204     0.225943     0.191060     0.046664    -0.117394    -0.204574
-     0.326667     1.000000     0.706667     0.249067    -0.177766    -0.406637    -0.375030    -0.147008     0.128524     0.298926     0.284767     0.113314    -0.106008    -0.247454    -0.238429    -0.095167     0.092515     0.215888     0.209074     0.083389    -0.083315    -0.194027
-     0.353333     1.000000     0.713333     0.263267    -0.162561    -0.400380    -0.384039    -0.168588     0.105837     0.289072     0.295420     0.140228    -0.077599    -0.234637    -0.250244    -0.126387     0.059259     0.200389     0.221707     0.118259    -0.045762    -0.176001
-     0.380000     1.000000     0.720000     0.277600    -0.146880    -0.393269    -0.392172    -0.189944     0.082166     0.277125     0.303853     0.166259    -0.047700    -0.218230    -0.258134    -0.155795     0.024058     0.179619     0.228401     0.150121    -0.005894    -0.150890
-     0.406667     1.000000     0.726667     0.292067    -0.130719    -0.385281    -0.399373    -0.210985     0.057590     0.263078     0.309908     0.191110    -0.016614    -0.198323    -0.261808    -0.182748    -0.012387     0.153887     0.228729     0.177848     0.034980    -0.119389
-     0.433333     1.000000     0.733333     0.306667    -0.114074    -0.376395    -0.405582    -0.231620     0.032197     0.246939     0.313436     0.214476     0.015325    -0.175064    -0.261030    -0.206613    -0.049302     0.123649     0.222420     0.200375     0.075436    -0.082483
-     0.460000     1.000000     0.740000     0.321400    -0.096940    -0.366587    -0.410742    -0.251751     0.006087     0.228728     0.314300     0.236051     0.047748    -0.148657    -0.255626    -0.226776    -0.085856     0.089506     0.209378     0.216739     0.113974    -0.041438
-     0.486667     1.000000     0.746667     0.336267    -0.079313    -0.355835    -0.414792    -0.271275    -0.020632     0.208481     0.312375     0.255523     0.080259    -0.119369    -0.245488    -0.242659    -0.121170     0.052200     0.189702     0.226119     0.149068     0.002229
-     0.513333     1.000000     0.753333     0.351267    -0.061187    -0.344115    -0.417671    -0.290087    -0.047842     0.186249     0.307552     0.272585     0.112434    -0.087527    -0.230588    -0.253736    -0.154337     0.012610     0.163698     0.227878     0.179219     0.046788
-     0.540000     1.000000     0.760000     0.366400    -0.042560    -0.331405    -0.419314    -0.308073    -0.075411     0.162103     0.299740     0.286932     0.143821    -0.053521    -0.210981    -0.259540    -0.184435    -0.028262     0.131892     0.221598     0.203015     0.090350
-     0.566667     1.000000     0.766667     0.381667    -0.023426    -0.317680    -0.419657    -0.325119    -0.103201     0.136128     0.288867     0.298268     0.173950    -0.017803    -0.186817    -0.259691    -0.210557    -0.069305     0.095030     0.207119     0.219197     0.130936
-     0.593333     1.000000     0.773333     0.397067    -0.003781    -0.302917    -0.418635    -0.341101    -0.131056     0.108432     0.274886     0.306310     0.202329     0.019112    -0.158342    -0.253903    -0.231827    -0.109320     0.054081     0.184569     0.226719     0.166552
-     0.620000     1.000000     0.780000     0.412600     0.016380    -0.287091    -0.416180    -0.355895    -0.158813     0.079144     0.257772     0.310789     0.228455     0.056650    -0.125906    -0.242003    -0.247428    -0.147047     0.010226     0.154388     0.224819     0.195281
-     0.646667     1.000000     0.786667     0.428267     0.037061    -0.270180    -0.412223    -0.369368    -0.186294     0.048413     0.237532     0.311460     0.251818     0.094181    -0.089969    -0.223950    -0.256631    -0.181196    -0.035162     0.117345     0.213076     0.215380
-     0.673333     1.000000     0.793333     0.444067     0.058266    -0.252157    -0.406694    -0.381382    -0.213308     0.016413     0.214203     0.308103     0.271906     0.131021    -0.051100    -0.199845    -0.258824    -0.210480    -0.080540     0.074546     0.191469     0.225383
-     0.700000     1.000000     0.800000     0.460000     0.080000    -0.233000    -0.399520    -0.391796    -0.239651    -0.016655     0.187855     0.300530     0.288213     0.166442    -0.009979    -0.169949    -0.253541    -0.233661    -0.124235     0.027425     0.160422     0.224205
-     0.726667     1.000000     0.806667     0.476067     0.102267    -0.212683    -0.390629    -0.400461    -0.265104    -0.050567     0.158600     0.288590     0.300248     0.199675     0.032601    -0.134695    -0.240492    -0.249592    -0.164487    -0.022274     0.120839     0.211241
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+       1.3133       1.0000       0.9533       0.8633       0.7361       0.5806       0.4074       0.2282       0.0549      -0.1016      -0.2317      -0.3283      -0.3869      -0.4059      -0.3871      -0.3348      -0.2557      -0.1585      -0.0527       0.0521       0.1466       0.2231
+       1.3400       1.0000       0.9600       0.8824       0.7718       0.6349       0.4796       0.3151       0.1506      -0.0046      -0.1422      -0.2552      -0.3385      -0.3889      -0.4055      -0.3896      -0.3447      -0.2758      -0.1896      -0.0934       0.0050       0.0980
+       1.3667       1.0000       0.9667       0.9017       0.8082       0.6910       0.5558       0.4091       0.2581       0.1098      -0.0289      -0.1519      -0.2541      -0.3315      -0.3817      -0.4038      -0.3984      -0.3676      -0.3148      -0.2446      -0.1621      -0.0733
+       1.3933       1.0000       0.9733       0.9211       0.8453       0.7490       0.6360       0.5108       0.3781       0.2432       0.1109      -0.0137      -0.1263      -0.2230      -0.3009      -0.3578      -0.3924      -0.4045      -0.3950      -0.3656      -0.3187      -0.2576
+       1.4200       1.0000       0.9800       0.9406       0.8830       0.8089       0.7204       0.6204       0.5115       0.3971       0.2804       0.1647       0.0532      -0.0510      -0.1452      -0.2271      -0.2948      -0.3468      -0.3823      -0.4009      -0.4030      -0.3892
+       1.4467       1.0000       0.9867       0.9603       0.9213       0.8706       0.8092       0.7382       0.6590       0.5733       0.4827       0.3889       0.2937       0.1990       0.1064       0.0177      -0.0655      -0.1418      -0.2100      -0.2689      -0.3178      -0.3559
+       1.4733       1.0000       0.9933       0.9801       0.9603       0.9343       0.9023       0.8646       0.8216       0.7737       0.7213       0.6651       0.6055       0.5431       0.4786       0.4125       0.3455       0.2783       0.2114       0.1455       0.0811       0.0189
+       1.5000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000       1.0000
diff --git a/regtest/ves/rt-bf-legendre/plumed.dat b/regtest/ves/rt-bf-legendre/plumed.dat
index 01de861d5f..02a12ea78b 100644
--- a/regtest/ves/rt-bf-legendre/plumed.dat
+++ b/regtest/ves/rt-bf-legendre/plumed.dat
@@ -24,14 +24,14 @@ VES_OUTPUT_BASISFUNCTIONS ...
  TARGET_DISTRIBUTION3=bf_t3
  TARGET_DISTRIBUTION4=bf_t4
  TARGET_DISTRIBUTION5=bf_t5
- FORMAT_VALUES_DERIVS=%13.6f
+ FORMAT_VALUES_DERIVS=%13.4f
  FORMAT_TARGETDIST_AVERAGES=%13.6f
 ... VES_OUTPUT_BASISFUNCTIONS
 
 # VES_OUTPUT_BASISFUNCTIONS ...
 #  BASIS_FUNCTIONS=bf
 #  GRID_BINS=300
-#  FORMAT_VALUES_DERIVS=%13.5f
+#  FORMAT_VALUES_DERIVS=%13.4f
 #  FILE_VALUES=/dev/null
 #  FILE_DERIVS=bf.derivs-numerical.data
 #  FILE_TARGETDIST_AVERAGES=/dev/null
@@ -43,7 +43,7 @@ VES_OUTPUT_BASISFUNCTIONS ...
  GRID_BINS=400
  GRID_MIN=-5.0
  GRID_MAX=+5.0
- FORMAT_VALUES_DERIVS=%13.5f
+ FORMAT_VALUES_DERIVS=%13.4f
  FORMAT_TARGETDIST_AVERAGES=%13.6f
  FILE_VALUES=bf.values-outside.data
  FILE_DERIVS=bf.derivs-outside.data
@@ -73,7 +73,7 @@ VES_OUTPUT_BASISFUNCTIONS ...
  TARGET_DISTRIBUTION3=bf2_t3
  TARGET_DISTRIBUTION4=bf2_t4
  TARGET_DISTRIBUTION5=bf2_t5
- FORMAT_VALUES_DERIVS=%13.6f
+ FORMAT_VALUES_DERIVS=%13.4f
  FORMAT_TARGETDIST_AVERAGES=%13.6f
 ... VES_OUTPUT_BASISFUNCTIONS
 
diff --git a/scripts/mklib.sh b/scripts/mklib.sh
index 17736c464e..290a1d8cc8 100755
--- a/scripts/mklib.sh
+++ b/scripts/mklib.sh
@@ -1,7 +1,9 @@
 #! /usr/bin/env bash
 
 if [ "$1" = --description ] ; then
-  echo "compile a .cpp file into a shared library"
+  echo "compile one or more *.cpp files into a shared library"
+  echo " you can create and export the variable PLUMED_MKLIB_CFLAGS with some extra compile time flags to be used"
+  echo " you can create and export the variable PLUMED_MKLIB_LDFLAGS with some extra link time flags (and libraries) to be used"
   exit 0
 fi
 
@@ -10,33 +12,79 @@ if [ "$1" = --options ] ; then
   exit 0
 fi
 
-source "$PLUMED_ROOT"/src/config/compile_options.sh
-
-if [ $# != 1 ] || [[ "$1" != *.cpp ]] ;
+if [ $# == 0 ]
 then
   echo "ERROR"
-  echo "type 'plumed mklib file.cpp'"
+  echo "type 'plumed mklib file1.cpp [file2.cpp etc]'"
   exit 1
 fi
 
+source "$PLUMED_ROOT"/src/config/compile_options.sh
 
-file="$1"
-obj="${file%%.cpp}".o
-lib="${file%%.cpp}".$soext
+lib="${1%%.cpp}".$soext
+rm -f "$lib"
 
-if [ ! -f "$file" ]
-then
-  echo "ERROR: I cannot find file $file"
-  exit 1
-fi
+toRemove=""
+remover() {
+  #if compilation fails or crashes the trap will delete the temporary files
+  for f in $toRemove; do
+    rm -f "${f}"
+  done
+}
+trap "remover" EXIT
+objs=""
 
-rm -f "$obj" "$lib"
+for file
+do
 
-if test "$PLUMED_IS_INSTALLED" = yes ; then
-  eval "$compile" "$obj" "$file" && eval "$link_installed" "$lib" "$obj"
-else
-  eval "$compile" "$obj" "$file" && eval "$link_uninstalled" "$lib" "$obj"
-fi
+  if [[ "$file" != *.cpp ]] ;
+  then
+    echo "ERROR"
+    echo "type 'plumed mklib file1.cpp [file2.cpp etc]'"
+    exit 1
+  fi
 
+  obj="${file%%.cpp}".o
+  
+  if [ ! -f "$file" ]
+  then
+    echo "ERROR: I cannot find file $file"
+    exit 1
+  fi
+  #adding a simple tmpfile, to preprocess "in place" the input file,
+  #this assumes the user has write permission in the current directory
+  #which should be true since we are going to compile and output something here
+  tmpfile=$(mktemp "${file%.cpp}.XXXXXX")
+  mv "${tmpfile}" "${tmpfile}.cpp"
+  tmpfile=${tmpfile}.cpp
+  cp "${file}" "${tmpfile}"
+  toRemove="${toRemove} ${tmpfile} ${tmpfile}.bak"
 
+  if grep -q '^#include "\(bias\|colvar\|function\|sasa\|vatom\)\/ActionRegister.h"' "${tmpfile}"; then
+     >&2 echo 'WARNING: using a legacy ActionRegister.h include path, please use <<#include "core/ActionRegister.h">>'
+     sed -i.bak 's%^#include ".*/ActionRegister.h"%#include "core/ActionRegister.h"%g' "${tmpfile}"
+  fi
+  
+  if grep -q '^#include "\(cltools\)\/CLToolRegister.h"' "${tmpfile}"; then
+     >&2  echo 'WARNING: using a legacy  CLToolRegister.h include path, please use <<#include "core/CLToolRegister.h">>'
+     sed -i.bak 's%^#include ".*/CLToolRegister.h"%#include "core/CLToolRegister.h"%g' "${tmpfile}"
+  fi
+  
+  rm -f "$obj"
+
+  eval "$compile" "$PLUMED_MKLIB_CFLAGS" -o "$obj" "$tmpfile" || {
+    echo "ERROR: compiling $file"
+    exit 1
+  }
+
+  objs="$objs $obj"
+
+done
+
+link_command="$link_uninstalled"
+
+if test "$PLUMED_IS_INSTALLED" = yes; then
+  link_command="$link_installed"
+fi
 
+eval "$link_command" "$PLUMED_MKLIB_LDFLAGS" $objs -o "$lib"
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 6444fc27cf..35ba1fbadf 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -33,9 +33,6 @@
 #include "tools/File.h"
 #include <ctime>
 #include <numeric>
-#if defined(__PLUMED_HAS_GETCWD)
-#include <unistd.h>
-#endif
 
 namespace PLMD {
 namespace bias {
@@ -1194,18 +1191,14 @@ MetaD::MetaD(const ActionOptions& ao):
       }
     } else {
       // read the grid in input, find the keys
-#ifdef __PLUMED_HAS_GETCWD
       if(walkers_mpi_&&gridreadfilename_.at(0)!='/') {
         //if possible the root replica will share its current folder so that all walkers will read the same file
-        char cwd[4096]= {0};
-        const char* ret=getcwd(cwd,4096);
-        plumed_assert(ret)<<"Name of current directory too long, increase buffer size";
+        const std::string ret = std::filesystem::current_path();
         gridreadfilename_ = "/" + gridreadfilename_;
         gridreadfilename_ = ret + gridreadfilename_;
         if(comm.Get_rank()==0) multi_sim_comm.Bcast(gridreadfilename_,0);
         comm.Bcast(gridreadfilename_,0);
       }
-#endif
       IFile gridfile;
       gridfile.link(*this);
       if(gridfile.FileExist(gridreadfilename_)) {
@@ -1238,18 +1231,14 @@ MetaD::MetaD(const ActionOptions& ao):
     if(result!=0&&result!=mpi_nw_) error("in this WALKERS_MPI run some replica have restarted from GRID while other do not!");
   }
 
-#ifdef __PLUMED_HAS_GETCWD
   if(walkers_mpi_&&mw_dir_==""&&hillsfname.at(0)!='/') {
     //if possible the root replica will share its current folder so that all walkers will read the same file
-    char cwd[4096]= {0};
-    const char* ret=getcwd(cwd,4096);
-    plumed_assert(ret)<<"Name of current directory too long, increase buffer size";
+    const std::string ret = std::filesystem::current_path();
     mw_dir_ = ret;
     mw_dir_ = mw_dir_ + "/";
     if(comm.Get_rank()==0) multi_sim_comm.Bcast(mw_dir_,0);
     comm.Bcast(mw_dir_,0);
   }
-#endif
 
   // creating std::vector of ifile* for hills reading
   // open all files at the beginning and read Gaussians if restarting
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index d9860d7290..f75ad056e0 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -33,9 +33,6 @@
 #include "tools/File.h"
 #include <ctime>
 #include <numeric>
-#if defined(__PLUMED_HAS_GETCWD)
-#include <unistd.h>
-#endif
 
 namespace PLMD {
 namespace bias {
diff --git a/src/cltools/Driver.cpp b/src/cltools/Driver.cpp
index b0ff6e5e0e..d4bda9aa10 100644
--- a/src/cltools/Driver.cpp
+++ b/src/cltools/Driver.cpp
@@ -345,7 +345,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
   int  grex_stride=0;
   FILE*grex_log=NULL;
 // call fclose when fp goes out of scope
-  auto deleter=[](FILE* f) { if(f) std::fclose(f); };
+  auto deleter=[](auto f) { if(f) std::fclose(f); };
   std::unique_ptr<FILE,decltype(deleter)> grex_log_deleter(grex_log,deleter);
 
   if(debug_grex) {
@@ -552,7 +552,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
   std::unique_ptr<FILE,decltype(deleter)> fp_deleter(fp,deleter);
   std::unique_ptr<FILE,decltype(deleter)> fp_forces_deleter(fp_forces,deleter);
 
-  auto xdr_deleter=[](xdrfile::XDRFILE* xd) { if(xd) xdrfile::xdrfile_close(xd); };
+  auto xdr_deleter=[](auto xd) { if(xd) xdrfile::xdrfile_close(xd); };
 
   xdrfile::XDRFILE* xd=NULL;
 
diff --git a/src/cltools/SimpleMD.cpp b/src/cltools/SimpleMD.cpp
index 87f63953ed..c069a29d8a 100644
--- a/src/cltools/SimpleMD.cpp
+++ b/src/cltools/SimpleMD.cpp
@@ -76,7 +76,7 @@ plumed simplemd --help
 // simple static function to close a file
 // defined once here since it's used in many places in this file
 // in addition, this seems the only way to use it in the write_statistics_fp_deleter member
-static void (*deleter)(FILE* f) = [](FILE* f) { if(f) std::fclose(f); };
+static void (*deleter)(FILE* f) = [](auto f) { if(f) std::fclose(f); };
 
 class SimpleMD:
   public PLMD::CLTool
diff --git a/src/config/Makefile b/src/config/Makefile
index 5d968c6181..d42e95c693 100644
--- a/src/config/Makefile
+++ b/src/config/Makefile
@@ -69,7 +69,7 @@ Makefile.conf.xxd: ../../Makefile.conf
 # file to import compilation options inside a bash script
 compile_options.sh: ../../Makefile.conf
 	@echo Building compile_options.sh, a sourceable bash script with some compilation options
-	@echo "compile='"$(CXX) -c -I'"$$PLUMED_INCLUDEDIR/$$PLUMED_PROGRAM_NAME"'/ $(CPPFLAGS) $(CXXFLAGS) -o"'" > $@
+	@echo "compile='"$(CXX) -c -I'"$$PLUMED_INCLUDEDIR/$$PLUMED_PROGRAM_NAME"'/ $(CPPFLAGS) $(CXXFLAGS)"'" > $@
 # on osx, in order to use two-level namespace, we should back link the Kernel library
 # the path to the kernel is different for installed and not-installed plumed.
 # notice that $(DYNAMIC_LIBS) are needed as well in order to allow using functions
@@ -79,9 +79,9 @@ compile_options.sh: ../../Makefile.conf
 # As an alternative, on osx we could use -undefined dynamic_lookup. I prefer to use
 # the default option (two level namespace) since it should give linking errors in advance,
 # but we might change it later.
-	@echo "link_installed='"$(LDSHARED) $(DYNAMIC_LIBS) $(libdir)/lib$(program_name)Kernel.$(SOEXT) -o"'" >> $@
+	@echo "link_installed='"$(LDSHARED) $(DYNAMIC_LIBS) $(libdir)/lib$(program_name)Kernel.$(SOEXT)"'" >> $@
 # this is removed with a grep statement in src/lib/Makefile (see https://github.com/plumed/plumed2/issues/408)
-	@echo "link_uninstalled='"$(LDSHARED) $(DYNAMIC_LIBS) $(CURDIR:/config=)/lib/libplumedKernel.$(SOEXT) -o"'" >> $@
+	@echo "link_uninstalled='"$(LDSHARED) $(DYNAMIC_LIBS) $(CURDIR:/config=)/lib/libplumedKernel.$(SOEXT)"'" >> $@
 	@echo "soext='"$(SOEXT)"'" >> $@
 
 .PHONY: clean
diff --git a/src/core/ActionRegister.h b/src/core/ActionRegister.h
index f9d9ede40e..cba3125bf4 100644
--- a/src/core/ActionRegister.h
+++ b/src/core/ActionRegister.h
@@ -88,11 +88,36 @@ ActionRegister& actionRegister();
 
 std::ostream & operator<<(std::ostream &log,const ActionRegister&ar);
 
-}
+template<typename T>
+inline constexpr bool isActionType = std::is_base_of<Action, T>::value;
+//in C++20 you we'll make this a concept
+//template<typename T>
+//concept ActionType = std::is_base_of<::PLMD::Action, T>::value;
+//so the template will be template<ActionType ActionType>class ActionRegistration{...}
+//without the explicit need of the static assert
+
+///Each instance of this specialized class represents an action that can be called
+///with  the specified directive.
+///As soon it goes out of scope it will deregister the directive from the singleton ActionRegister
+template<typename ActionClass>
+class ActionRegistration {
+  static std::unique_ptr<Action> create(const ActionOptions&ao) {
+    return std::make_unique<ActionClass>(ao);
+  }
+public:
+  ///On construction register the ActionClass with the wanted directive
+  ActionRegistration(std::string_view directive) {
+    static_assert(isActionType<ActionClass>,
+                  "ActionRegistration accepts only class that inherit from Action");
+    actionRegister().add(directive.data(),create,ActionClass::registerKeywords);
+  }
+  ///On destruction deregister the ActionClass (useful when you unload a shared object)
+  ~ActionRegistration() {actionRegister().remove(create);}
+};
+} //PLMD
 
 #define PLUMED_CONCATENATE_DIRECT(s1, s2) s1##s2
 #define PLUMED_CONCATENATE(s1, s2) PLUMED_CONCATENATE_DIRECT(s1, s2)
-#define PLUMED_UNIQUENAME(str) PLUMED_CONCATENATE(str, __LINE__)
 
 /// Shortcut for Action registration
 /// \relates PLMD::ActionRegister
@@ -101,13 +126,7 @@ std::ostream & operator<<(std::ostream &log,const ActionRegister&ar);
 /// \param directive a string containing the corresponding directive
 /// This macro should be used in the .cpp file of the corresponding class
 #define PLUMED_REGISTER_ACTION(classname,directive) \
-  namespace { class PLUMED_UNIQUENAME(classname##RegisterMe){ \
-    static std::unique_ptr<PLMD::Action> create(const PLMD::ActionOptions&ao){return PLMD::Tools::make_unique<classname>(ao);} \
-  public: \
-    PLUMED_UNIQUENAME(classname##RegisterMe)(){PLMD::actionRegister().add(directive,create,classname::registerKeywords);} \
-    ~PLUMED_UNIQUENAME(classname##RegisterMe)(){PLMD::actionRegister().remove(create);} \
-  } PLUMED_UNIQUENAME(classname##RegisterMe); }
-
-
+  namespace {::PLMD::ActionRegistration<classname> \
+             PLUMED_CONCATENATE(classname##Registerer,__LINE__)(directive);}
 #endif
 
diff --git a/src/core/ActionWithArguments.cpp b/src/core/ActionWithArguments.cpp
index 56e1acc345..275488bf1f 100644
--- a/src/core/ActionWithArguments.cpp
+++ b/src/core/ActionWithArguments.cpp
@@ -25,10 +25,7 @@
 #include "PlumedMain.h"
 #include "ActionSet.h"
 #include <iostream>
-#ifdef __PLUMED_HAS_CREGEX
-#include <cstring>
-#include <regex.h>
-#endif
+#include <regex>
 
 namespace PLMD {
 
@@ -70,65 +67,28 @@ void ActionWithArguments::interpretArgumentList(const std::vector<std::string>&
       unsigned l=c[i].length();
       if(!c[i].compare(l-1,1,")")) {
         // start regex parsing
-#ifdef __PLUMED_HAS_CREGEX
+        bool found_something=false;
         // take the string enclosed in quotes and put in round brackets
         std::string myregex=c[i];
-        //log<<"  Evaluating regexp for this action: "<<myregex<<"\n";
-
-        regex_t reg; // regular expression
-
-        int errcode=regcomp(&reg, myregex.c_str(),REG_EXTENDED|REG_NEWLINE); // compile the regular expression
-        if(errcode) {
-          // one can check the errors asking to regerror
-          size_t errbuf_size = regerror(errcode, &reg, NULL, 0);
-          std::vector<char> errbuf(errbuf_size);
-          regerror(errcode, &reg, errbuf.data(), errbuf_size);
-          plumed_error()<<"Error parsing regular expression: "<<errbuf.data();
-        }
-
-        // call regfree when reg goes out of scope
-        auto deleter=[](regex_t* r) { regfree(r); };
-        std::unique_ptr<regex_t,decltype(deleter)> reg_deleter(&reg,deleter);
-
-        plumed_massert(reg.re_nsub==1,"I can parse with only one subexpression");
-        regmatch_t match;
-        // select all the actions that have a value
         std::vector<ActionWithValue*> all=plumed.getActionSet().select<ActionWithValue*>();
         if( all.empty() ) error("your input file is not telling plumed to calculate anything");
-        bool found_something=false;
-        for(unsigned j=0; j<all.size(); j++) {
-          std::vector<std::string> ss=all[j]->getComponentsVector();
-          for(unsigned  k=0; k<ss.size(); ++k) {
-            unsigned ll=std::strlen(ss[k].c_str())+1;
-            std::vector<char> str(ll);
-            std::strcpy(&str[0],ss[k].c_str());
-            const char *ppstr=&str[0];
-            if(!regexec(&reg, ppstr, reg.re_nsub, &match, 0)) {
-              //log.printf("  Something matched with \"%s\" : ",ss[k].c_str());
-              do {
-                if (match.rm_so != -1) {	/* The regex is matching part of a string */
-                  size_t matchlen = match.rm_eo - match.rm_so;
-                  std::vector<char> submatch(matchlen+1);
-                  std::strncpy(submatch.data(), ppstr+match.rm_so, matchlen+1);
-                  submatch[matchlen]='\0';
-                  //log.printf("  subpattern %s\n", submatch.data());
-                  // this is the match: try to see if it is a valid action
-                  std::string putativeVal(submatch.data());
-                  if( all[j]->exists(putativeVal) ) {
-                    arg.push_back(all[j]->copyOutput(putativeVal));
-                    found_something=true;
-                    //log.printf("  Action %s added! \n",putativeVal.c_str());
-                  }
-                }
-                ppstr += match.rm_eo;	/* Restart from last match */
-              } while(!regexec(&reg,ppstr,reg.re_nsub,&match,0));
+
+        try {
+          std::regex txt_regex(myregex,std::regex::extended);
+          plumed_massert(txt_regex.mark_count()==1,"I can parse with only one subexpression");
+          for(unsigned j=0; j<all.size(); j++) {
+            std::vector<std::string> ss=all[j]->getComponentsVector();
+            for(unsigned  k=0; k<ss.size(); ++k) {
+              if(std::regex_match(ss[k],txt_regex)) {
+                arg.push_back(all[j]->copyOutput(ss[k]));
+                found_something=true;
+              }
             }
           }
+        } catch(std::regex_error & e) {
+          plumed_error()<<"Error parsing regular expression: "<<e.what();
         }
         if(!found_something) plumed_error()<<"There isn't any action matching your regex " << myregex;
-#else
-        plumed_merror("Regexp support not compiled!");
-#endif
       } else {
         plumed_merror("did you want to use regexp to input arguments? enclose it between two round braces (...) with no spaces!");
       }
diff --git a/src/core/CLTool.cpp b/src/core/CLTool.cpp
index c04b7a6cfe..1527cac7f4 100644
--- a/src/core/CLTool.cpp
+++ b/src/core/CLTool.cpp
@@ -161,7 +161,7 @@ bool CLTool::readInputFile( int argc, char**argv, FILE* in, FILE*out ) {
 
   FILE* mystdin=in;
 // call fclose when fp_deleter goes out of scope
-  auto deleter=[](FILE* f) { std::fclose(f); };
+  auto deleter=[](auto f) { std::fclose(f); };
   std::unique_ptr<FILE,decltype(deleter)> fp_deleter(nullptr,deleter);
 
   if(argc==2) {
diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp
index eb57947b32..620601753e 100644
--- a/src/core/PlumedMain.cpp
+++ b/src/core/PlumedMain.cpp
@@ -55,12 +55,15 @@
 #include <typeinfo>
 #include <iostream>
 #include <algorithm>
-#ifdef __PLUMED_LIBCXX11
 #include <system_error>
 #include <future>
 #include <memory>
 #include <functional>
-#endif
+#include <regex>
+#include <any>
+#include <optional>
+#include <variant>
+#include <filesystem>
 
 
 namespace PLMD {
@@ -76,16 +79,15 @@ namespace PLMD {
   __PLUMED_THROW_MSG(PLMD::Exception);
   __PLUMED_THROW_MSG(PLMD::lepton::Exception);
   __PLUMED_THROW_NOMSG(std::bad_exception);
-#ifdef __PLUMED_LIBCXX11
   __PLUMED_THROW_NOMSG(std::bad_array_new_length);
-#endif
   __PLUMED_THROW_NOMSG(std::bad_alloc);
-#ifdef __PLUMED_LIBCXX11
   __PLUMED_THROW_NOMSG(std::bad_function_call);
   __PLUMED_THROW_NOMSG(std::bad_weak_ptr);
-#endif
   __PLUMED_THROW_NOMSG(std::bad_cast);
   __PLUMED_THROW_NOMSG(std::bad_typeid);
+  __PLUMED_THROW_NOMSG(std::bad_variant_access);
+  __PLUMED_THROW_NOMSG(std::bad_optional_access);
+  __PLUMED_THROW_NOMSG(std::bad_any_cast);
   __PLUMED_THROW_MSG(std::underflow_error);
   __PLUMED_THROW_MSG(std::overflow_error);
   __PLUMED_THROW_MSG(std::range_error);
@@ -96,7 +98,8 @@ namespace PLMD {
   __PLUMED_THROW_MSG(std::invalid_argument);
   __PLUMED_THROW_MSG(std::logic_error);
 
-#ifdef __PLUMED_LIBCXX11
+
+
   if(words[0]=="std::system_error") {
     plumed_assert(words.size()>2);
     int error_code;
@@ -106,17 +109,56 @@ namespace PLMD {
     if(words[1]=="std::iostream_category") throw std::system_error(error_code,std::iostream_category(),what);
     if(words[1]=="std::future_category") throw std::system_error(error_code,std::future_category(),what);
   }
-#endif
+
+  if(words[0]=="std::filesystem::filesystem_error") {
+    int error_code;
+    plumed_assert(words.size()>2);
+    Tools::convert(words[2],error_code);
+    std::error_code x_error_code;
+    if(words[1]=="std::generic_category") x_error_code=::std::error_code(error_code,::std::generic_category());
+    if(words[1]=="std::system_category") x_error_code=::std::error_code(error_code,::std::system_category());
+    if(words[1]=="std::iostream_category") x_error_code=::std::error_code(error_code,::std::iostream_category());
+    if(words[1]=="std::future_category") x_error_code=::std::error_code(error_code,::std::future_category());
+
+    if(words.size()<4) throw std::filesystem::filesystem_error(what,x_error_code);
+    if(words.size()<5) throw std::filesystem::filesystem_error(what,std::filesystem::path(words[3]),x_error_code);
+    throw std::filesystem::filesystem_error(what,std::filesystem::path(words[3]),std::filesystem::path(words[4]),x_error_code);
+  }
+
+#define __PLUMED_THROW_REGEX(name) if(words[1]=="std::regex_constants::error_" #name) throw std::regex_error(std::regex_constants::error_ ##name)
+  if(words[0]=="std::regex_error") {
+    plumed_assert(words.size()>1);
+    __PLUMED_THROW_REGEX(collate);
+    __PLUMED_THROW_REGEX(ctype);
+    __PLUMED_THROW_REGEX(escape);
+    __PLUMED_THROW_REGEX(backref);
+    __PLUMED_THROW_REGEX(brack);
+    __PLUMED_THROW_REGEX(paren);
+    __PLUMED_THROW_REGEX(brace);
+    __PLUMED_THROW_REGEX(badbrace);
+    __PLUMED_THROW_REGEX(range);
+    __PLUMED_THROW_REGEX(space);
+    __PLUMED_THROW_REGEX(badrepeat);
+    __PLUMED_THROW_REGEX(complexity);
+    __PLUMED_THROW_REGEX(stack);
+  }
+
+#define __PLUMED_THROW_FUTURE(name) if(words[1]=="std::future_errc::" #name) throw std::future_error(::std::future_errc::name)
+  if(words[0]=="std::future_error") {
+    plumed_assert(words.size()>1);
+    __PLUMED_THROW_FUTURE(broken_promise);
+    __PLUMED_THROW_FUTURE(future_already_retrieved);
+    __PLUMED_THROW_FUTURE(promise_already_satisfied);
+    __PLUMED_THROW_FUTURE(no_state);
+  }
 
   if(words[0]=="std::ios_base::failure") {
-#ifdef __PLUMED_LIBCXX11
     int error_code=0;
     if(words.size()>2) Tools::convert(words[2],error_code);
     if(words.size()>1 && words[1]=="std::generic_category") throw std::ios_base::failure(what,std::error_code(error_code,std::generic_category()));
     if(words.size()>1 && words[1]=="std::system_category") throw std::ios_base::failure(what,std::error_code(error_code,std::system_category()));
     if(words.size()>1 && words[1]=="std::iostream_category") throw std::ios_base::failure(what,std::error_code(error_code,std::iostream_category()));
     if(words.size()>1 && words[1]=="std::future_category") throw std::ios_base::failure(what,std::error_code(error_code,std::future_category()));
-#endif
     throw std::ios_base::failure(what);
   }
 
@@ -786,7 +828,7 @@ void PlumedMain::readInputLines(const std::string & str) {
   plumed_assert(fp);
 
   // make sure file is closed (and thus deleted) also if an exception occurs
-  auto deleter=[](FILE* fp) { std::fclose(fp); };
+  auto deleter=[](auto fp) { std::fclose(fp); };
   std::unique_ptr<FILE,decltype(deleter)> fp_deleter(fp,deleter);
 
   auto ret=std::fputs(str.c_str(),fp);
@@ -1049,38 +1091,42 @@ void PlumedMain::update() {
   }
 }
 
-void PlumedMain::load(const std::string& ss) {
+void PlumedMain::load(const std::string& fileName, const bool loadGlobal) {
   if(DLLoader::installed()) {
-    std::string s=ss;
-    size_t n=s.find_last_of(".");
+    std::string libName=fileName;
+    size_t n=libName.find_last_of(".");
     std::string extension="";
-    std::string base=s;
-    if(n!=std::string::npos && n<s.length()-1) extension=s.substr(n+1);
-    if(n!=std::string::npos && n<s.length())   base=s.substr(0,n);
+    std::string base=libName;
+    if(n!=std::string::npos && n<libName.length()-1)
+      extension=libName.substr(n+1);
+    if(n!=std::string::npos && n<libName.length())
+      base=libName.substr(0,n);
     if(extension=="cpp") {
 // full path command, including environment setup
 // this will work even if plumed is not in the execution path or if it has been
 // installed with a name different from "plumed"
-      std::string cmd=config::getEnvCommand()+" \""+config::getPlumedRoot()+"\"/scripts/mklib.sh "+s;
+      std::string cmd=config::getEnvCommand()+" \""+config::getPlumedRoot()+"\"/scripts/mklib.sh "+libName;
       log<<"Executing: "<<cmd;
       if(comm.Get_size()>0) log<<" (only on master node)";
       log<<"\n";
       if(comm.Get_rank()==0) {
         int ret=std::system(cmd.c_str());
-        if(ret!=0) plumed_error() <<"An error happened while executing command "<<cmd<<"\n";
+        if(ret!=0)
+          plumed_error() <<"An error happened while executing command "<<cmd<<"\n";
       }
       comm.Barrier();
       base="./"+base;
     }
-    s=base+"."+config::getSoExt();
-    void *p=dlloader.load(s);
+    libName=base+"."+config::getSoExt();
+    void *p=dlloader.load(libName,loadGlobal);
     if(!p) {
-      plumed_error()<<"I cannot load library " << ss << " " << dlloader.error();
+      plumed_error()<<"I cannot load library " << fileName << " " << dlloader.error();
     }
-    log<<"Loading shared library "<<s.c_str()<<"\n";
+    log<<"Loading shared library "<<libName.c_str()<<"\n";
     log<<"Here is the new list of available actions\n";
     log<<actionRegister();
-  } else plumed_error()<<"While loading library "<< ss << " loading was not enabled, please check if dlopen was found at configure time";
+  } else
+    plumed_error()<<"While loading library "<< fileName << " loading was not enabled, please check if dlopen was found at configure time";
 }
 
 double PlumedMain::getBias() const {
diff --git a/src/core/PlumedMain.h b/src/core/PlumedMain.h
index 635dc96379..73809aa243 100644
--- a/src/core/PlumedMain.h
+++ b/src/core/PlumedMain.h
@@ -368,7 +368,7 @@ class PlumedMain:
 /// Stop the run
   void exit(int c=0);
 /// Load a shared library
-  void load(const std::string&);
+  void load(const std::string&, bool=false);
 /// Get the suffix string
   const std::string & getSuffix()const;
 /// Set the suffix string
diff --git a/src/core/PlumedMainInitializer.cpp b/src/core/PlumedMainInitializer.cpp
index a65225de08..86f5cff3dd 100644
--- a/src/core/PlumedMainInitializer.cpp
+++ b/src/core/PlumedMainInitializer.cpp
@@ -34,12 +34,15 @@
 #include <ios>
 #include <new>
 #include <typeinfo>
-#ifdef __PLUMED_LIBCXX11
 #include <system_error>
 #include <future>
 #include <memory>
 #include <functional>
-#endif
+#include <regex>
+#include <any>
+#include <variant>
+#include <optional>
+#include <filesystem>
 #include "tools/TypesafePtr.h"
 #include "tools/Log.h"
 #include "tools/Tools.h"
@@ -120,7 +123,7 @@ extern "C" {
 /// be called on the nested exception
 /// If msg is not null, it overrides the message. Can be used to build a concatenated message.
 static void translate_current(plumed_nothrow_handler_x nothrow,void**nested=nullptr,const char*msg=nullptr) {
-  const void* opt[5]= {"n",nested,nullptr,nullptr,nullptr};
+  const void* opt[11]= {"n",nested,nullptr,nullptr,nullptr,nullptr,nullptr,nullptr,nullptr,nullptr,nullptr};
   try {
     // this function needs to be called while catching an exception
     // cppcheck-suppress rethrowNoCurrentException
@@ -141,37 +144,102 @@ static void translate_current(plumed_nothrow_handler_x nothrow,void**nested=null
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,19900,msg,opt);
     // 11000 to 12000 are "bad exceptions". message will be copied without new allocations
+  } catch(const std::bad_variant_access & e) {
+    if(!msg) msg=e.what();
+    nothrow.handler(nothrow.ptr,11700,msg,opt);
+  } catch(const std::bad_optional_access & e) {
+    if(!msg) msg=e.what();
+    nothrow.handler(nothrow.ptr,11600,msg,opt);
   } catch(const std::bad_exception & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,11500,msg,opt);
-#ifdef __PLUMED_LIBCXX11
   } catch(const std::bad_array_new_length & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,11410,msg,opt);
-#endif
   } catch(const std::bad_alloc & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,11400,msg,opt);
-#ifdef __PLUMED_LIBCXX11
   } catch(const std::bad_function_call & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,11300,msg,opt);
   } catch(const std::bad_weak_ptr & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,11200,msg,opt);
-#endif
+  } catch(const std::bad_any_cast & e) {
+    if(!msg) msg=e.what();
+    nothrow.handler(nothrow.ptr,11150,msg,opt);
   } catch(const std::bad_cast & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,11100,msg,opt);
   } catch(const std::bad_typeid & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,11000,msg,opt);
-    // not implemented yet: std::regex_error
-    // we do not allow regex yet due to portability problems with gcc 4.8
-    // as soon as we transition to using <regex> it should be straightforward to add
+  } catch(const std::regex_error & e) {
+    if(!msg) msg=e.what();
+    if(e.code()==std::regex_constants::error_collate) nothrow.handler(nothrow.ptr,10240,msg,opt);
+    else if(e.code()==std::regex_constants::error_ctype) nothrow.handler(nothrow.ptr,10241,msg,opt);
+    else if(e.code()==std::regex_constants::error_escape) nothrow.handler(nothrow.ptr,10242,msg,opt);
+    else if(e.code()==std::regex_constants::error_backref) nothrow.handler(nothrow.ptr,10243,msg,opt);
+    else if(e.code()==std::regex_constants::error_brack) nothrow.handler(nothrow.ptr,10244,msg,opt);
+    else if(e.code()==std::regex_constants::error_paren) nothrow.handler(nothrow.ptr,10245,msg,opt);
+    else if(e.code()==std::regex_constants::error_brace) nothrow.handler(nothrow.ptr,10246,msg,opt);
+    else if(e.code()==std::regex_constants::error_badbrace) nothrow.handler(nothrow.ptr,10247,msg,opt);
+    else if(e.code()==std::regex_constants::error_range) nothrow.handler(nothrow.ptr,10248,msg,opt);
+    else if(e.code()==std::regex_constants::error_space) nothrow.handler(nothrow.ptr,10249,msg,opt);
+    else if(e.code()==std::regex_constants::error_badrepeat) nothrow.handler(nothrow.ptr,10250,msg,opt);
+    else if(e.code()==std::regex_constants::error_complexity) nothrow.handler(nothrow.ptr,10251,msg,opt);
+    else if(e.code()==std::regex_constants::error_stack) nothrow.handler(nothrow.ptr,10252,msg,opt);
+    // fallback to generic runtime_error
+    else nothrow.handler(nothrow.ptr,10200,msg,opt);
+  } catch(const std::filesystem::filesystem_error & e) {
+    if(!msg) msg=e.what();
+    int value=e.code().value();
+
+    opt[2]="c"; // "c" passes the error code.
+    opt[3]=&value;
+
+    opt[4]="C"; // "C" passes the error category
+    int generic_category=1;
+    int system_category=2;
+    int iostream_category=3;
+    int future_category=4;
+    if(e.code().category()==std::generic_category()) opt[5]=&generic_category;
+    else if(e.code().category()==std::system_category()) opt[5]=&system_category;
+    else if(e.code().category()==std::iostream_category()) opt[5]=&iostream_category;
+    else if(e.code().category()==std::future_category()) opt[5]=&future_category;
+    else opt[5]=nullptr;
+
+    // local class, just needed to propely pass path information
+    // path is stored as a span of bytes.
+    // in theory, could be wchar type (on Windows, not tested),
+    // so we explicitly store the number of bytes
+    struct Path {
+      std::size_t numbytes=0;
+      const void* ptr=nullptr;
+      Path(const std::filesystem::path & path):
+        numbytes(sizeof(std::filesystem::path::value_type)*path.native().length()),
+        ptr(path.c_str())
+      {}
+      Path() = default;
+    };
+
+    opt[6]="p"; // path1
+    Path path1; // declared here since it should survive till the end of this function
+    if(!e.path1().empty()) {
+      path1=Path(e.path1());
+      opt[7]=&path1;
+    }
+
+    opt[8]="q"; // path2
+    Path path2; // declared here since it should survive till the end of this function
+    if(!e.path2().empty()) {
+      path2=Path(e.path2());
+      opt[9]=&path2;
+    }
+
+    nothrow.handler(nothrow.ptr,10229,msg,opt);
   } catch(const std::ios_base::failure & e) {
     if(!msg) msg=e.what();
-#ifdef __PLUMED_LIBCXX11
     int value=e.code().value();
     opt[2]="c"; // "c" passes the error code.
     opt[3]=&value;
@@ -180,10 +248,8 @@ static void translate_current(plumed_nothrow_handler_x nothrow,void**nested=null
     else if(e.code().category()==std::iostream_category()) nothrow.handler(nothrow.ptr,10232,msg,opt);
     else if(e.code().category()==std::future_category()) nothrow.handler(nothrow.ptr,10233,msg,opt);
     else
-#endif
       // 10239 represents std::ios_base::failure with default constructur
       nothrow.handler(nothrow.ptr,10239,msg,opt);
-#ifdef __PLUMED_LIBCXX11
   } catch(const std::system_error & e) {
     if(!msg) msg=e.what();
     int value=e.code().value();
@@ -195,7 +261,6 @@ static void translate_current(plumed_nothrow_handler_x nothrow,void**nested=null
     else if(e.code().category()==std::future_category()) nothrow.handler(nothrow.ptr,10223,msg,opt);
     // fallback to generic runtime_error
     else nothrow.handler(nothrow.ptr,10200,msg,opt);
-#endif
   } catch(const std::underflow_error &e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,10215,msg,opt);
@@ -208,8 +273,14 @@ static void translate_current(plumed_nothrow_handler_x nothrow,void**nested=null
   } catch(const std::runtime_error & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,10200,msg,opt);
-    // not implemented yet: std::future_error
-    // not clear how useful it would be.
+  } catch(const std::future_error & e) {
+    if(!msg) msg=e.what();
+    if(e.code()==std::make_error_code(std::future_errc::broken_promise)) nothrow.handler(nothrow.ptr,10125,msg,opt);
+    else if(e.code()==std::make_error_code(std::future_errc::future_already_retrieved)) nothrow.handler(nothrow.ptr,10126,msg,opt);
+    else if(e.code()==std::make_error_code(std::future_errc::promise_already_satisfied)) nothrow.handler(nothrow.ptr,10127,msg,opt);
+    else if(e.code()==std::make_error_code(std::future_errc::no_state)) nothrow.handler(nothrow.ptr,10128,msg,opt);
+    // fallback to generic logic_error
+    else nothrow.handler(nothrow.ptr,10100,msg,opt);
   } catch(const std::out_of_range & e) {
     if(!msg) msg=e.what();
     nothrow.handler(nothrow.ptr,10120,msg,opt);
diff --git a/src/drr/DRR.cpp b/src/drr/DRR.cpp
index ed03c51207..88105a6c6b 100644
--- a/src/drr/DRR.cpp
+++ b/src/drr/DRR.cpp
@@ -334,26 +334,28 @@ DRRForceGrid::getCountsLogDerivative(const vector<double> &pos) const {
   return result;
 }
 
-void DRRForceGrid::write1DPMF(string filename) const {
+void DRRForceGrid::write1DPMF(string filename, const string &fmt) const {
   filename += suffix + ".pmf";
+  std::string fmtv=fmt+" "+fmt+"\n";
   FILE *ppmf;
   ppmf = fopen(filename.c_str(), "w");
   const double w = dimensions[0].binWidth;
   double pmf = 0;
-  fprintf(ppmf, "%.9f %.9f\n", endpoints[0], pmf);
+  fprintf(ppmf, fmtv.c_str(), endpoints[0], pmf);
   for (size_t i = 0; i < dimensions[0].nbins; ++i) {
     vector<double> pos(1, 0);
     pos[0] = table[0][i];
     const vector<double> f = getGradient(pos, true);
     pmf += f[0] * w / outputunit;
-    fprintf(ppmf, "%.9f %.9f\n", endpoints[i + 1], pmf);
+    fprintf(ppmf, fmtv.c_str(), endpoints[i + 1], pmf);
   }
   fclose(ppmf);
 }
 
-void DRRForceGrid::writeAll(const string &filename, bool addition) const {
-  const string countname = filename + suffix + ".count";
-  const string gradname = filename + suffix + ".grad";
+void DRRForceGrid::writeAll(const string &filename, const string &fmt, bool addition) const {
+  const std::string countname = filename + suffix + ".count";
+  const std::string gradname = filename + suffix + ".grad";
+  std::string fmtv=" "+fmt;
   vector<double> pos(ndims, 0);
   FILE *pGrad, *pCount;
   if (addition) {
@@ -374,13 +376,13 @@ void DRRForceGrid::writeAll(const string &filename, bool addition) const {
   for (size_t i = 0; i < sampleSize; ++i) {
     for (size_t j = 0; j < ndims; ++j) {
       pos[j] = table[j][i];
-      fprintf(pGrad, " %.9f", table[j][i]);
-      fprintf(pCount, " %.9f", table[j][i]);
+      fprintf(pGrad, fmtv.c_str(), table[j][i]);
+      fprintf(pCount, fmtv.c_str(), table[j][i]);
     }
     fprintf(pCount, " %lu\n", getCount(pos, true));
     vector<double> f = getGradient(pos, true);
     for (size_t j = 0; j < ndims; ++j) {
-      fprintf(pGrad, " %.9f", (f[j] / outputunit));
+      fprintf(pGrad, fmtv.c_str(), (f[j] / outputunit));
     }
     fprintf(pGrad, "\n");
   }
@@ -389,12 +391,13 @@ void DRRForceGrid::writeAll(const string &filename, bool addition) const {
   free(buffer1);
   free(buffer2);
   if (ndims == 1) {
-    write1DPMF(filename);
+    write1DPMF(filename, fmt);
   }
 }
 
-void DRRForceGrid::writeDivergence(const string &filename) const {
+void DRRForceGrid::writeDivergence(const string &filename, const string &fmt) const {
   const string divname = filename + suffix + ".div";
+  std::string fmtv=" "+fmt;
   vector<double> pos(ndims, 0);
   FILE *pDiv;
   pDiv = fopen(divname.c_str(), "w");
@@ -402,10 +405,10 @@ void DRRForceGrid::writeDivergence(const string &filename) const {
   for (size_t i = 0; i < sampleSize; ++i) {
     for (size_t j = 0; j < ndims; ++j) {
       pos[j] = table[j][i];
-      fprintf(pDiv, " %.9f", table[j][i]);
+      fprintf(pDiv, fmtv.c_str(), table[j][i]);
     }
     const double divergence = getDivergence(pos);
-    fprintf(pDiv, " %.9f", (divergence / outputunit));
+    fprintf(pDiv, fmtv.c_str(), (divergence / outputunit));
     fprintf(pDiv, "\n");
   }
   fclose(pDiv);
diff --git a/src/drr/DRR.h b/src/drr/DRR.h
index 6db4de7c4b..3f6fd88802 100644
--- a/src/drr/DRR.h
+++ b/src/drr/DRR.h
@@ -187,13 +187,13 @@ class DRRForceGrid {
   /// Write grad file
 //   void writeGrad(string filename) const;
   /// Write 1D pmf file on one dimensional occasion
-  void write1DPMF(string filename) const;
+  void write1DPMF(string filename, const string &fmt="%.9f") const;
   /// Write count file
 //   void writeCount(string filename) const;
   /// Write necessary output file in one function (.grad and .count)
-  void writeAll(const string &filename, bool addition = false) const;
+  void writeAll(const string &filename, const string &fmt="%.9f", bool addition = false) const;
   /// Output divergence (.div) (experimental)
-  void writeDivergence(const string &filename) const;
+  void writeDivergence(const string &filename, const string &fmt="%.9f") const;
   /// merge windows
   static vector<DRRAxis> merge(const vector<DRRAxis> &dA,
                                const vector<DRRAxis> &dB);
diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp
index 7a500964c3..c549d68e78 100644
--- a/src/drr/DynamicReferenceRestraining.cpp
+++ b/src/drr/DynamicReferenceRestraining.cpp
@@ -211,6 +211,7 @@ class DynamicReferenceRestraining : public Bias {
   string outputname;
   string cptname;
   string outputprefix;
+  string fmt_;
   const size_t ndims;
   double dt;
   double kbt;
@@ -308,6 +309,7 @@ void DynamicReferenceRestraining::registerKeywords(Keywords &keys) {
   keys.addFlag("MERGEHISTORYFILES", false, "output all historic results "
                "to a single file rather than multiple .drrstate files. "
                "This option is effective only when textOutput is on.");
+  keys.add("optional","FMT","specify format for outfiles files (useful for decrease the number of digits in regtests)");
   componentsAreNotOptional(keys);
   keys.addOutputComponent(
     "_fict", "default",
@@ -352,7 +354,7 @@ DynamicReferenceRestraining::DynamicReferenceRestraining(
     c1(getNumberOfArguments(), 0.0),
     c2(getNumberOfArguments(), 0.0), mass(getNumberOfArguments(), 0.0),
     delim(getNumberOfArguments()), outputname(""), cptname(""),
-    outputprefix(""), ndims(getNumberOfArguments()), dt(0.0), kbt(0.0),
+    outputprefix(""), fmt_("%.9f"), ndims(getNumberOfArguments()), dt(0.0), kbt(0.0),
     outputfreq(0.0), historyfreq(-1.0), isRestart(false),
     useCZARestimator(true), useUIestimator(false), mergeHistoryFiles(false),
     textoutput(false), withExternalForce(false), withExternalFict(false),
@@ -411,6 +413,7 @@ DynamicReferenceRestraining::DynamicReferenceRestraining(
   parse("UIRESTARTPREFIX", uirprefix);
   parseArgumentList("EXTERNAL_FORCE", externalForceValue);
   parseArgumentList("EXTERNAL_FICT", externalFictValue);
+  parse("FMT",fmt_);
   if (externalForceValue.empty()) {
     withExternalForce = false;
   } else if (externalForceValue.size() != ndims) {
@@ -721,9 +724,9 @@ void DynamicReferenceRestraining::calculate() {
     if ((step_now % int(outputfreq)) == 0) {
       save(outputname, step_now);
       if (textoutput) {
-        ABFGrid.writeAll(outputprefix);
+        ABFGrid.writeAll(outputprefix, fmt_);
         if (useCZARestimator) {
-          CZARestimator.writeAll(outputprefix);
+          CZARestimator.writeAll(outputprefix, fmt_);
           CZARestimator.writeZCountZGrad(outputprefix);
         }
       }
@@ -735,9 +738,9 @@ void DynamicReferenceRestraining::calculate() {
         save(filename, step_now);
         const string textfilename =
           mergeHistoryFiles ? (outputprefix + ".hist") : (outputprefix + "." + std::to_string(step_now));
-        ABFGrid.writeAll(textfilename, mergeHistoryFiles);
+        ABFGrid.writeAll(textfilename, fmt_, mergeHistoryFiles);
         if (useCZARestimator) {
-          CZARestimator.writeAll(textfilename, mergeHistoryFiles);
+          CZARestimator.writeAll(textfilename, fmt_, mergeHistoryFiles);
           CZARestimator.writeZCountZGrad(textfilename, mergeHistoryFiles);
         }
       } else {
diff --git a/src/drr/colvar_UIestimator.h b/src/drr/colvar_UIestimator.h
index bbc74a0b12..db5a6e89fe 100644
--- a/src/drr/colvar_UIestimator.h
+++ b/src/drr/colvar_UIestimator.h
@@ -719,17 +719,17 @@ LOOPEND3:;
     {
       for (int i = 0; i < dimension; i++)
       {
-        ofile << std::fixed << std::setprecision(9) << loop_flag[i] + 0.5 * width[i] << " ";
-        ofile_hist << std::fixed << std::setprecision(9) << loop_flag[i] + 0.5 * width[i] << " ";
-        ofile_count << std::fixed << std::setprecision(9) << loop_flag[i] + 0.5 * width[i] << " ";
+        ofile << std::fixed << std::setprecision(6) << loop_flag[i] + 0.5 * width[i] << " ";
+        ofile_hist << std::fixed << std::setprecision(6) << loop_flag[i] + 0.5 * width[i] << " ";
+        ofile_count << std::fixed << std::setprecision(6) << loop_flag[i] + 0.5 * width[i] << " ";
       }
 
       if (restart == false)
       {
         for (int i = 0; i < dimension; i++)
         {
-          ofile << std::fixed << std::setprecision(9) << grad.get_value(loop_flag)[i] << " ";
-          ofile_hist << std::fixed << std::setprecision(9) << grad.get_value(loop_flag)[i] << " ";
+          ofile << std::fixed << std::setprecision(6) << grad.get_value(loop_flag)[i] << " ";
+          ofile_hist << std::fixed << std::setprecision(6) << grad.get_value(loop_flag)[i] << " ";
         }
         ofile << std::endl;
         ofile_hist << std::endl;
@@ -745,8 +745,8 @@ LOOPEND3:;
             final_grad = grad.get_value(loop_flag)[i];
           else
             final_grad = ((grad.get_value(loop_flag)[i] * count.get_value(loop_flag) + input_grad.get_value(loop_flag)[i] * input_count.get_value(loop_flag)) / total_count_temp);
-          ofile << std::fixed << std::setprecision(9) << final_grad << " ";
-          ofile_hist << std::fixed << std::setprecision(9) << final_grad << " ";
+          ofile << std::fixed << std::setprecision(6) << final_grad << " ";
+          ofile_hist << std::fixed << std::setprecision(6) << final_grad << " ";
         }
         ofile << std::endl;
         ofile_hist << std::endl;
diff --git a/src/drr/drrtool.cpp b/src/drr/drrtool.cpp
index 101590c89a..10d390c2fd 100644
--- a/src/drr/drrtool.cpp
+++ b/src/drr/drrtool.cpp
@@ -77,7 +77,7 @@ class drrtool : public CLTool {
   int main(FILE *in, FILE *out, Communicator &pc);
   void extractdrr(const vector<string> &filename);
   void mergewindows(const vector<string> &filename, string outputname);
-  void calcDivergence(const vector<string> &filename);
+  void calcDivergence(const vector<string> &filename, const string &fmt);
   string description() const { return "Extract or merge the drrstate files."; }
 
 private:
@@ -94,6 +94,7 @@ void drrtool::registerKeywords(Keywords &keys) {
   keys.add("optional", "--merge", "Merge eABF windows");
   keys.add("optional", "--merge_output", "The output filename of the merged result");
   keys.add("optional", "--divergence", "Calculate divergence of gradient field (experimental)");
+  keys.add("optional","--dump-fmt","( default=%%f ) the format to use to dump the output");
   keys.add("compulsory","--units","kj/mol","the units of energy can be kj/mol, kcal/mol, j/mol, eV or the conversion factor from kj/mol");
   keys.addFlag("-v", false, "Verbose output");
 }
@@ -109,6 +110,8 @@ int drrtool::main(FILE *in, FILE *out, Communicator &pc) {
   string unitname;
   parse("--units",unitname);
   units.setEnergy( unitname );
+  std::string dumpFmt("%.9f");;
+  parse("--dump-fmt", dumpFmt);
   bool doextract = parseVector("--extract", stateFilesToExtract);
   if (doextract) {
     extractdrr(stateFilesToExtract);
@@ -123,7 +126,7 @@ int drrtool::main(FILE *in, FILE *out, Communicator &pc) {
   vector<string> stateFilesToDivergence;
   bool dodivergence = parseVector("--divergence", stateFilesToDivergence);
   if (dodivergence) {
-    calcDivergence(stateFilesToDivergence);
+    calcDivergence(stateFilesToDivergence, dumpFmt);
   }
   return 0;
 }
@@ -221,7 +224,7 @@ void drrtool::mergewindows(const vector<string> &filename, string outputname) {
   amerged.writeAll(outputname);
 }
 
-void drrtool::calcDivergence(const vector<string> &filename) {
+void drrtool::calcDivergence(const vector<string> &filename, const string &dumpFmt) {
   #pragma omp parallel for
   for (size_t j = 0; j < filename.size(); ++j) {
     std::ifstream in;
@@ -254,8 +257,8 @@ void drrtool::calcDivergence(const vector<string> &filename) {
     }
     string outputname(filename[j]);
     outputname.resize(outputname.length() - suffix.length());
-    abfgrid.writeDivergence(outputname);
-    czarestimator.writeDivergence(outputname);
+    abfgrid.writeDivergence(outputname, dumpFmt);
+    czarestimator.writeDivergence(outputname, dumpFmt);
   }
 }
 
diff --git a/src/gridtools/FindContourSurface.cpp b/src/gridtools/FindContourSurface.cpp
index 5726a713ae..cf2e375fab 100644
--- a/src/gridtools/FindContourSurface.cpp
+++ b/src/gridtools/FindContourSurface.cpp
@@ -212,11 +212,11 @@ void FindContourSurface::compute( const unsigned& current, MultiValue& myvals )
   std::vector<unsigned> neighbours; unsigned num_neighbours; unsigned nfound=0; double minp=0;
   std::vector<unsigned> bins_n( ingrid->getNbin() ); unsigned shiftn=current;
   std::vector<unsigned> ind( ingrid->getDimension() ); std::vector<double> point( ingrid->getDimension() );
-#ifndef DNDEBUG
+#ifndef NDEBUG
   std::vector<unsigned> oind( mygrid->getDimension() ); mygrid->getIndices( current, oind );
 #endif
   for(unsigned i=0; i<bins_n[dir_n]; ++i) {
-#ifndef DNDEBUG
+#ifndef NDEBUG
     std::vector<unsigned> base_ind( ingrid->getDimension() ); ingrid->getIndices( shiftn, base_ind );
     for(unsigned j=0; j<gdirs.size(); ++j) plumed_dbg_assert( base_ind[gdirs[j]]==oind[j] );
 #endif
diff --git a/src/isdb/EMMIVox.cpp b/src/isdb/EMMIVox.cpp
new file mode 100644
index 0000000000..262a806da0
--- /dev/null
+++ b/src/isdb/EMMIVox.cpp
@@ -0,0 +1,1581 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2023 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+
+#ifdef __PLUMED_HAS_LIBTORCH
+#include "colvar/Colvar.h"
+#include "core/ActionRegister.h"
+#include "core/PlumedMain.h"
+#include "tools/Matrix.h"
+#include "core/GenericMolInfo.h"
+#include "core/ActionSet.h"
+#include "tools/File.h"
+#include "tools/OpenMP.h"
+#include <string>
+#include <cmath>
+#include <map>
+#include <numeric>
+#include <ctime>
+#include "tools/Random.h"
+
+#include <torch/torch.h>
+#include <torch/script.h>
+
+#ifndef M_PI
+#define M_PI           3.14159265358979323846
+#endif
+
+namespace PLMD {
+namespace isdb {
+
+//+PLUMEDOC ISDB_COLVAR EMMIVOX
+/*
+Bayesian single-structure and ensemble refinement with cryo-EM maps.
+
+This action implements the Bayesian approach for single-structure and ensemble refinement from cryo-EM maps introduced <a href="https://www.biorxiv.org/content/10.1101/2023.10.18.562710v1">here</a>.
+EMMIVox does not require fitting the cryo-EM map with a Gaussian Mixture Model, as done in \ref EMMI, but uses directly the voxels in the deposited map.
+
+When run in single-replica mode, this action allows atomistic, flexible refinement (and B-factors inference) of an individual structure into a density map.
+A coarse-grained forward model can also be used in combination with the MARTINI force field.
+Combined with a multi-replica framework (such as the -multi option in GROMACS), the user can model an ensemble of structures using
+the Metainference approach \cite Bonomi:2016ip . The approach can be used to model continous dynamics of flexible regions as well as semi-ordered waters, lipids, and ions.
+
+\warning
+    To use EMMIVOX, PLUMED must be linked against the LibTorch library as described \ref ISDB "here"
+
+\par Examples
+
+Complete tutorials for single-structure and ensemble refinement can be found <a href="https://github.com/maxbonomi/EMMIVox">here</a>.
+
+*/
+//+ENDPLUMEDOC
+
+class EMMIVOX : public Colvar {
+
+private:
+
+// temperature in kbt
+  double kbt_;
+// model - atom types
+  std::vector<unsigned> Model_type_;
+// model - list of atom sigmas - one per atom type
+  std::vector<Vector5d> Model_s_;
+// model - list of atom weights - one per atom type
+  std::vector<Vector5d> Model_w_;
+// model - map between residue/chain IDs and list of atoms
+  std::map< std::pair<unsigned,std::string>, std::vector<unsigned> > Model_resmap_;
+// model - list of residue/chain IDs per atom
+  std::vector< std::pair<unsigned,std::string> > Model_res_;
+// model - list of neighboring voxels per atom
+  std::vector< std::vector<unsigned> > Model_nb_;
+// model - map between residue/chain ID and bfactor
+  std::map< std::pair<unsigned, std::string>, double> Model_b_;
+// model - global list of residue/chain IDs
+  std::vector< std::pair<unsigned,std::string> > Model_rlist_;
+// model density
+  std::vector<double> ovmd_;
+
+// data map - voxel position
+  std::vector<Vector> Map_m_;
+// data map - density
+  std::vector<double> ovdd_;
+// data map - error
+  std::vector<double> exp_err_;
+
+// derivatives
+  std::vector<Vector> ovmd_der_;
+  std::vector<Vector> atom_der_;
+  std::vector<double> score_der_;
+// constants
+  double inv_sqrt2_, sqrt2_pi_, inv_pi2_;
+  std::vector<Vector5d> pref_;
+  std::vector<Vector5d> invs2_;
+  std::vector<Vector5d> cfact_;
+  std::vector<double> cut_;
+// metainference
+  unsigned nrep_;
+  unsigned replica_;
+  std::vector<double> ismin_;
+// neighbor list
+  double nl_dist_cutoff_;
+  double nl_gauss_cutoff_;
+  unsigned nl_stride_;
+  bool first_time_;
+  std::vector< std::pair<unsigned,unsigned> > nl_;
+  std::vector< std::pair<unsigned,unsigned> > ns_;
+  std::vector<Vector> refpos_;
+// averaging
+  bool no_aver_;
+// correlation;
+  bool do_corr_;
+// Monte Carlo stuff
+  Random   random_;
+  // Scale and Offset
+  double scale_;
+  double offset_;
+// Bfact Monte Carlo
+  double   dbfact_;
+  double   bfactmin_;
+  double   bfactmax_;
+  double   bfactsig_;
+  bool     bfactnoc_;
+  bool     bfactread_;
+  int      MCBstride_;
+  double   MCBaccept_;
+  double   MCBtrials_;
+// residue neighbor list
+  std::vector< std::vector<unsigned> > nl_res_;
+  bool bfactemin_;
+// Martini scattering factors
+  bool martini_;
+  // status stuff
+  unsigned int statusstride_;
+  std::string       statusfilename_;
+  OFile        statusfile_;
+  bool         first_status_;
+  // total energy and virial
+  double ene_;
+  Tensor virial_;
+  double eps_;
+  // model density file
+  unsigned int mapstride_;
+  std::string       mapfilename_;
+  // Libtorch stuff
+  bool gpu_;
+  torch::Tensor ovmd_gpu_;
+  torch::Tensor ovmd_der_gpu_;
+  torch::Tensor ismin_gpu_;
+  torch::Tensor ovdd_gpu_;
+  torch::Tensor Map_m_gpu_;
+  torch::Tensor pref_gpu_;
+  torch::Tensor invs2_gpu_;
+  torch::Tensor nl_id_gpu_;
+  torch::Tensor nl_im_gpu_;
+  torch::Tensor pref_nl_gpu_;
+  torch::Tensor invs2_nl_gpu_;
+  torch::Tensor Map_m_nl_gpu_;
+  torch::DeviceType device_t_;
+//
+// write file with model density
+  void write_model_density(long int step);
+// get median of vector
+  double get_median(std::vector<double> v);
+// read and write status
+  void read_status();
+  void print_status(long int step);
+// accept or reject
+  bool doAccept(double oldE, double newE, double kbt);
+// vector of close residues
+  void get_close_residues();
+// do MonteCarlo for Bfactor
+  void doMonteCarloBfact();
+// calculate model parameters
+  std::vector<double> get_Model_param(std::vector<AtomNumber> &atoms);
+// read data file
+  void get_exp_data(const std::string &datafile);
+// auxiliary methods
+  void prepare_gpu();
+  void initialize_Bfactor(double reso);
+  void get_auxiliary_vectors();
+  void push_auxiliary_gpu();
+// calculate overlap between two Gaussians
+  double get_overlap(const Vector &d_m, const Vector &m_m,
+                     const Vector5d &cfact, const Vector5d &m_s, double bfact);
+// update the neighbor list
+  void update_neighbor_list();
+// update data on device
+  void update_gpu();
+// update the neighbor sphere
+  void update_neighbor_sphere();
+  bool do_neighbor_sphere();
+// calculate forward model and score on device
+  void calculate_fmod();
+  void calculate_score();
+// calculate correlation
+  void calculate_corr();
+
+public:
+  static void registerKeywords( Keywords& keys );
+  explicit EMMIVOX(const ActionOptions&);
+// active methods:
+  void prepare() override;
+  void calculate() override;
+};
+
+PLUMED_REGISTER_ACTION(EMMIVOX,"EMMIVOX")
+
+void EMMIVOX::registerKeywords( Keywords& keys ) {
+  Colvar::registerKeywords( keys );
+  keys.add("atoms","ATOMS","atoms used in the calculation of the density map, typically all heavy atoms");
+  keys.add("compulsory","DATA_FILE","file with cryo-EM map");
+  keys.add("compulsory","RESOLUTION", "cryo-EM map resolution");
+  keys.add("compulsory","NORM_DENSITY","integral of experimental density");
+  keys.add("compulsory","WRITE_STRIDE","stride for writing status file");
+  keys.add("optional","NL_DIST_CUTOFF","neighbor list distance cutoff");
+  keys.add("optional","NL_GAUSS_CUTOFF","neighbor list Gaussian sigma cutoff");
+  keys.add("optional","NL_STRIDE","neighbor list update frequency");
+  keys.add("optional","SIGMA_MIN","minimum density error");
+  keys.add("optional","DBFACT","Bfactor MC step");
+  keys.add("optional","BFACT_MAX","Bfactor maximum value");
+  keys.add("optional","MCBFACT_STRIDE", "Bfactor MC stride");
+  keys.add("optional","BFACT_SIGMA","Bfactor sigma prior");
+  keys.add("optional","STATUS_FILE","write a file with all the data useful for restart");
+  keys.add("optional","SCALE","scale factor");
+  keys.add("optional","OFFSET","offset");
+  keys.add("optional","TEMP","temperature");
+  keys.add("optional","WRITE_MAP","file with model density");
+  keys.add("optional","WRITE_MAP_STRIDE","stride for writing model density to file");
+  keys.addFlag("NO_AVER",false,"no ensemble averaging in multi-replica mode");
+  keys.addFlag("CORRELATION",false,"calculate correlation coefficient");
+  keys.addFlag("GPU",false,"calculate EMMIVOX on GPU with Libtorch");
+  keys.addFlag("BFACT_NOCHAIN",false,"Do not use chain ID for Bfactor MC");
+  keys.addFlag("BFACT_READ",false,"Read Bfactor on RESTART (automatic with DBFACT>0)");
+  keys.addFlag("BFACT_MINIMIZE",false,"Accept only moves that decrease energy");
+  keys.addFlag("MARTINI",false,"Use Martini scattering factors");
+  componentsAreNotOptional(keys);
+  keys.addOutputComponent("scoreb","default","Bayesian score");
+  keys.addOutputComponent("scale", "default","scale factor");
+  keys.addOutputComponent("offset","default","offset");
+  keys.addOutputComponent("accB",  "default", "Bfactor MC acceptance");
+  keys.addOutputComponent("kbt",   "default", "temperature in energy unit");
+  keys.addOutputComponent("corr",  "CORRELATION", "correlation coefficient");
+}
+
+EMMIVOX::EMMIVOX(const ActionOptions&ao):
+  PLUMED_COLVAR_INIT(ao),
+  nl_dist_cutoff_(1.0), nl_gauss_cutoff_(3.0), nl_stride_(50),
+  first_time_(true), no_aver_(false), do_corr_(false),
+  scale_(1.), offset_(0.),
+  dbfact_(0.0), bfactmin_(0.05), bfactmax_(5.0),
+  bfactsig_(0.1), bfactnoc_(false), bfactread_(false),
+  MCBstride_(1), MCBaccept_(0.), MCBtrials_(0.), bfactemin_(false),
+  martini_(false), statusstride_(0), first_status_(true),
+  eps_(0.0001), mapstride_(0), gpu_(false)
+{
+  // set constants
+  inv_sqrt2_ = 1.0/sqrt(2.0);
+  sqrt2_pi_  = sqrt(2.0 / M_PI);
+  inv_pi2_   = 0.5 / M_PI / M_PI;
+
+  // list of atoms
+  std::vector<AtomNumber> atoms;
+  parseAtomList("ATOMS", atoms);
+
+  // file with experimental cryo-EM map
+  std::string datafile;
+  parse("DATA_FILE", datafile);
+
+  // neighbor list cutoffs
+  parse("NL_DIST_CUTOFF",nl_dist_cutoff_);
+  parse("NL_GAUSS_CUTOFF",nl_gauss_cutoff_);
+  // checks
+  if(nl_dist_cutoff_<=0. && nl_gauss_cutoff_<=0.) error("You must specify either NL_DIST_CUTOFF or NL_GAUSS_CUTOFF or both");
+  if(nl_gauss_cutoff_<=0.) nl_gauss_cutoff_ = 1.0e+10;
+  if(nl_dist_cutoff_<=0.) nl_dist_cutoff_ = 1.0e+10;
+  // neighbor list update stride
+  parse("NL_STRIDE",nl_stride_);
+  if(nl_stride_<=0) error("NL_STRIDE must be explicitly specified and positive");
+
+  // minimum value for error
+  double sigma_min = 0.2;
+  parse("SIGMA_MIN", sigma_min);
+  if(sigma_min<0.) error("SIGMA_MIN must be greater or equal to zero");
+
+  // status file parameters
+  parse("WRITE_STRIDE", statusstride_);
+  if(statusstride_<=0) error("you must specify a positive WRITE_STRIDE");
+  parse("STATUS_FILE",  statusfilename_);
+  if(statusfilename_=="") statusfilename_ = "EMMIStatus"+getLabel();
+
+  // integral of the experimetal density
+  double norm_d;
+  parse("NORM_DENSITY", norm_d);
+
+  // temperature
+  double temp=0.0;
+  parse("TEMP",temp);
+  // convert temp to kbt
+  if(temp>0.0) kbt_=plumed.getAtoms().getKBoltzmann()*temp;
+  else kbt_=plumed.getAtoms().getKbT();
+
+  // scale and offset
+  parse("SCALE", scale_);
+  parse("OFFSET",offset_);
+
+  // B-factors MC
+  parse("DBFACT",dbfact_);
+  // read Bfactors
+  parseFlag("BFACT_READ",bfactread_);
+  // do not use chains
+  parseFlag("BFACT_NOCHAIN",bfactnoc_);
+  // other parameters
+  if(dbfact_>0.) {
+    parse("MCBFACT_STRIDE",MCBstride_);
+    parse("BFACT_MAX",bfactmax_);
+    parse("BFACT_SIGMA",bfactsig_);
+    parseFlag("BFACT_MINIMIZE",bfactemin_);
+    // checks
+    if(MCBstride_<=0) error("you must specify a positive MCBFACT_STRIDE");
+    if(bfactmax_<=bfactmin_) error("you must specify a positive BFACT_MAX");
+    if(MCBstride_%nl_stride_!=0) error("MCBFACT_STRIDE must be multiple of NL_STRIDE");
+    if(bfactsig_<=0.) error("you must specify a positive BFACT_SIGMA");
+  }
+
+  // read map resolution
+  double reso;
+  parse("RESOLUTION", reso);
+  if(reso<=0.) error("RESOLUTION must be strictly positive");
+
+  // averaging or not
+  parseFlag("NO_AVER",no_aver_);
+
+  // calculate correlation coefficient
+  parseFlag("CORRELATION",do_corr_);
+
+  // write density file
+  parse("WRITE_MAP_STRIDE", mapstride_);
+  parse("WRITE_MAP", mapfilename_);
+  if(mapstride_>0 && mapfilename_=="") error("With WRITE_MAP_STRIDE you must specify WRITE_MAP");
+
+  // use GPU?
+  parseFlag("GPU",gpu_);
+  // set device
+  if (gpu_ && torch::cuda::is_available()) {
+    device_t_ = torch::kCUDA;
+  } else {
+    device_t_ = torch::kCPU;
+    gpu_ = false;
+  }
+
+// Martini model
+  parseFlag("MARTINI",martini_);
+
+  // check read
+  checkRead();
+
+  // set parallel stuff
+  unsigned mpisize=comm.Get_size();
+  if(mpisize>1) error("EMMIVOX supports only OpenMP parallelization");
+
+  // get number of replicas
+  if(no_aver_) {
+    nrep_ = 1;
+  } else {
+    nrep_ = multi_sim_comm.Get_size();
+  }
+  replica_ = multi_sim_comm.Get_rank();
+
+  if(nrep_>1 && dbfact_>0) error("Bfactor sampling not supported with ensemble averaging");
+
+  log.printf("  number of atoms involved : %u\n", atoms.size());
+  log.printf("  experimental density map : %s\n", datafile.c_str());
+  if(no_aver_) log.printf("  without ensemble averaging\n");
+  if(gpu_) {log.printf("  running on GPU \n");}
+  else {log.printf("  running on CPU \n");}
+  if(nl_dist_cutoff_ <1.0e+10) log.printf("  neighbor list distance cutoff : %lf\n", nl_dist_cutoff_);
+  if(nl_gauss_cutoff_<1.0e+10) log.printf("  neighbor list Gaussian sigma cutoff : %lf\n", nl_gauss_cutoff_);
+  log.printf("  neighbor list update stride : %u\n",  nl_stride_);
+  log.printf("  minimum density error : %f\n", sigma_min);
+  log.printf("  scale factor : %lf\n", scale_);
+  log.printf("  offset : %lf\n", offset_);
+  log.printf("  reading/writing to status file : %s\n", statusfilename_.c_str());
+  log.printf("  with stride : %u\n", statusstride_);
+  if(dbfact_>0) {
+    log.printf("  maximum Bfactor MC move : %f\n", dbfact_);
+    log.printf("  stride MC move : %u\n", MCBstride_);
+    log.printf("  using prior with sigma : %f\n", bfactsig_);
+  }
+  if(bfactread_) log.printf("  reading Bfactors from file : %s\n", statusfilename_.c_str());
+  log.printf("  temperature of the system in energy unit : %f\n", kbt_);
+  if(nrep_>1) {
+    log.printf("  number of replicas for averaging: %u\n", nrep_);
+    log.printf("  replica ID : %u\n", replica_);
+  }
+  if(mapstride_>0) {
+    log.printf("  writing model density to file : %s\n", mapfilename_.c_str());
+    log.printf("  with stride : %u\n", mapstride_);
+  }
+  if(martini_) log.printf("  using Martini scattering factors\n");
+
+  // calculate model constant parameters
+  std::vector<double> Model_w = get_Model_param(atoms);
+
+  // read experimental map and errors
+  get_exp_data(datafile);
+  log.printf("  number of voxels : %u\n", static_cast<unsigned>(ovdd_.size()));
+
+  // normalize atom weight map
+  double norm_m = accumulate(Model_w.begin(),  Model_w.end(),  0.0);
+  // renormalization and constant factor on atom types
+  for(unsigned i=0; i<Model_w_.size(); ++i) {
+    Vector5d cf;
+    for(unsigned j=0; j<5; ++j) {
+      Model_w_[i][j] *= norm_d / norm_m;
+      cf[j] = Model_w_[i][j]/pow( 2.0*pi, 1.5 );
+    }
+    cfact_.push_back(cf);
+  }
+
+  // median density
+  double ovdd_m = get_median(ovdd_);
+  // median experimental error
+  double err_m  = get_median(exp_err_);
+  // minimum error
+  double minerr = sigma_min*ovdd_m;
+  // print out statistics
+  log.printf("     median density : %lf\n", ovdd_m);
+  log.printf("     minimum error  : %lf\n", minerr);
+  log.printf("     median error   : %lf\n", err_m);
+  // populate ismin: cycle on all voxels
+  for(unsigned id=0; id<ovdd_.size(); ++id) {
+    // define smin
+    double smin = std::max(minerr, exp_err_[id]);
+    // and to ismin_
+    ismin_.push_back(1.0/smin);
+  }
+
+  // prepare gpu stuff: map centers, data, and error
+  prepare_gpu();
+
+  // initialize Bfactors
+  initialize_Bfactor(reso);
+
+  // read status file if restarting
+  if(getRestart() || bfactread_) read_status();
+
+  // prepare auxiliary vectors
+  get_auxiliary_vectors();
+
+  // prepare other vectors: data and derivatives
+  ovmd_.resize(ovdd_.size());
+  atom_der_.resize(Model_type_.size());
+  score_der_.resize(ovdd_.size());
+
+  // add components
+  addComponentWithDerivatives("scoreb"); componentIsNotPeriodic("scoreb");
+  addComponent("scale");                 componentIsNotPeriodic("scale");
+  addComponent("offset");                componentIsNotPeriodic("offset");
+  addComponent("kbt");                   componentIsNotPeriodic("kbt");
+  if(dbfact_>0)   {addComponent("accB"); componentIsNotPeriodic("accB");}
+  if(do_corr_)    {addComponent("corr"); componentIsNotPeriodic("corr");}
+
+  // initialize random seed
+  unsigned iseed = time(NULL)+replica_;
+  random_.setSeed(-iseed);
+
+  // request atoms
+  requestAtoms(atoms);
+
+  // print bibliography
+  log<<"  Bibliography "<<plumed.cite("Bonomi, Camilloni, Bioinformatics, 33, 3999 (2017)");
+  log<<plumed.cite("Hoff, Thomasen, Lindorff-Larsen, Bonomi, bioRxiv (2023) doi: 10.1101/2023.10.18.562710");
+  if(!no_aver_ && nrep_>1)log<<plumed.cite("Bonomi, Camilloni, Cavalli, Vendruscolo, Sci. Adv. 2, e150117 (2016)");
+  log<<"\n";
+}
+
+void EMMIVOX::prepare_gpu()
+{
+  // number of data points
+  int nd = ovdd_.size();
+  // 1) put ismin_ on device_t_
+  ismin_gpu_ = torch::from_blob(ismin_.data(), {nd}, torch::kFloat64).to(torch::kFloat32).to(device_t_);
+  // 2) put ovdd_ on device_t_
+  ovdd_gpu_  = torch::from_blob(ovdd_.data(),  {nd}, torch::kFloat64).to(torch::kFloat32).to(device_t_);
+  // 3) put Map_m_ on device_t_
+  std::vector<double> Map_m_gpu(3*nd);
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for(int i=0; i<nd; ++i) {
+    Map_m_gpu[i]      = Map_m_[i][0];
+    Map_m_gpu[i+nd]   = Map_m_[i][1];
+    Map_m_gpu[i+2*nd] = Map_m_[i][2];
+  }
+  // libtorch tensor
+  Map_m_gpu_ = torch::from_blob(Map_m_gpu.data(), {3,nd}, torch::kFloat64).clone().to(torch::kFloat32).to(device_t_);
+}
+
+void EMMIVOX::write_model_density(long int step)
+{
+  OFile ovfile;
+  ovfile.link(*this);
+  std::string num; Tools::convert(step,num);
+  std::string name = mapfilename_+"-"+num;
+  ovfile.open(name);
+  ovfile.setHeavyFlush();
+  ovfile.fmtField("%10.7e ");
+// write density
+  for(unsigned i=0; i<ovmd_.size(); ++i) {
+    ovfile.printField("Model", ovmd_[i]);
+    ovfile.printField("ModelScaled", scale_ * ovmd_[i] + offset_);
+    ovfile.printField("Data", ovdd_[i]);
+    ovfile.printField();
+  }
+  ovfile.close();
+}
+
+double EMMIVOX::get_median(std::vector<double> v)
+{
+// dimension of vector
+  unsigned size = v.size();
+// in case of only one entry
+  if (size==1) {
+    return v[0];
+  } else {
+    // reorder vector
+    sort(v.begin(), v.end());
+    // odd or even?
+    if (size%2==0) {
+      return (v[size/2-1]+v[size/2])/2.0;
+    } else {
+      return v[size/2];
+    }
+  }
+}
+
+void EMMIVOX::read_status()
+{
+  double MDtime;
+// open file
+  IFile *ifile = new IFile();
+  ifile->link(*this);
+  if(ifile->FileExist(statusfilename_)) {
+    ifile->open(statusfilename_);
+    while(ifile->scanField("MD_time", MDtime)) {
+      // read scale and offset
+      ifile->scanField("scale", scale_);
+      ifile->scanField("offset", offset_);
+      // read bfactors if doing fitting of reading it at restart
+      if(dbfact_>0 || bfactread_) {
+        // cycle on residues
+        for(unsigned ir=0; ir<Model_rlist_.size(); ++ir) {
+          // key: pair of residue/chain IDs
+          std::pair<unsigned,std::string> key = Model_rlist_[ir];
+          // convert ires to std::string
+          std::string num; Tools::convert(key.first,num);
+          // read entry
+          std::string ch = key.second;
+          if(ch==" ") ch="";
+          ifile->scanField("bf-"+num+":"+ch, Model_b_[key]);
+        }
+      }
+      // new line
+      ifile->scanField();
+    }
+    ifile->close();
+  } else {
+    error("Cannot find status file "+statusfilename_+"\n");
+  }
+  delete ifile;
+}
+
+void EMMIVOX::print_status(long int step)
+{
+// if first time open the file
+  if(first_status_) {
+    first_status_ = false;
+    statusfile_.link(*this);
+    statusfile_.open(statusfilename_);
+    statusfile_.setHeavyFlush();
+    statusfile_.fmtField("%10.7e ");
+  }
+// write fields
+  double MDtime = static_cast<double>(step)*getTimeStep();
+  statusfile_.printField("MD_time", MDtime);
+  // write scale and offset
+  statusfile_.printField("scale", scale_);
+  statusfile_.printField("offset", offset_);
+  // write bfactors only if doing fitting or reading bfactors
+  if(dbfact_>0 || bfactread_) {
+    // cycle on residues
+    for(unsigned ir=0; ir<Model_rlist_.size(); ++ir) {
+      // key: pair of residue/chain IDs
+      std::pair<unsigned,std::string> key = Model_rlist_[ir];
+      // bfactor from map
+      double bf = Model_b_[key];
+      // convert ires to std::string
+      std::string num; Tools::convert(key.first,num);
+      // print entry
+      statusfile_.printField("bf-"+num+":"+key.second, bf);
+    }
+  }
+  statusfile_.printField();
+}
+
+bool EMMIVOX::doAccept(double oldE, double newE, double kbt)
+{
+  bool accept = false;
+  // calculate delta energy
+  double delta = ( newE - oldE ) / kbt;
+  // if delta is negative always accept move
+  if( delta < 0.0 ) {
+    accept = true;
+  } else {
+    // otherwise extract random number
+    double s = random_.RandU01();
+    if( s < exp(-delta) ) { accept = true; }
+  }
+  return accept;
+}
+
+std::vector<double> EMMIVOX::get_Model_param(std::vector<AtomNumber> &atoms)
+{
+  // check if MOLINFO line is present
+  auto* moldat=plumed.getActionSet().selectLatest<GenericMolInfo*>(this);
+  if(!moldat) error("MOLINFO DATA not found\n");
+  log<<"  MOLINFO DATA found with label " <<moldat->getLabel()<<", using proper atom names\n";
+
+  // list of weights - one per atom
+  std::vector<double> Model_w;
+  // 5-Gaussians parameters
+  // map of atom types to A and B coefficients of scattering factor
+  // f(s) = A * exp(-B*s**2)
+  // B is in Angstrom squared
+  // Elastic atomic scattering factors of electrons for neutral atoms
+  // and s up to 6.0 A^-1: as implemented in PLUMED
+  // map between an atom type and an index
+  std::map<std::string, unsigned> type_map;
+  // atomistic types
+  type_map["C"]=0;  type_map["O"]=1;  type_map["N"]=2;
+  type_map["S"]=3;  type_map["P"]=4;  type_map["F"]=5;
+  type_map["NA"]=6; type_map["MG"]=7; type_map["CL"]=8;
+  type_map["CA"]=9; type_map["K"]=10; type_map["ZN"]=11;
+  // Martini types
+  type_map["ALA_BB"]=12;    type_map["ALA_SC1"]=13;   type_map["CYS_BB"]=14;
+  type_map["CYS_SC1"]=15;   type_map["ASP_BB"]=16;    type_map["ASP_SC1"]=17;
+  type_map["GLU_BB"]=18;    type_map["GLU_SC1"]=19;   type_map["PHE_BB"]=20;
+  type_map["PHE_SC1"]=21;   type_map["PHE_SC2"]=22;   type_map["PHE_SC3"]=23;
+  type_map["GLY_BB"]=24;    type_map["HIS_BB"]=25;    type_map["HIS_SC1"]=26;
+  type_map["HIS_SC2"]=27;   type_map["HIS_SC3"]=28;   type_map["ILE_BB"]=29;
+  type_map["ILE_SC1"]=30;   type_map["LYS_BB"]=31;    type_map["LYS_SC1"]=32;
+  type_map["LYS_SC2"]=33;   type_map["LEU_BB"]=34;    type_map["LEU_SC1"]=35;
+  type_map["MET_BB"]=36;    type_map["MET_SC1"]=37;   type_map["ASN_BB"]=38;
+  type_map["ASN_SC1"]=39;   type_map["PRO_BB"]=40;    type_map["PRO_SC1"]=41;
+  type_map["GLN_BB"]=42;    type_map["GLN_SC1"]=43;   type_map["ARG_BB"]=44;
+  type_map["ARG_SC1"]=45;   type_map["ARG_SC2"]=46;   type_map["SER_BB"]=47;
+  type_map["SER_SC1"]=48;   type_map["THR_BB"]=49;    type_map["THR_SC1"]=50;
+  type_map["VAL_BB"]=51;    type_map["VAL_SC1"]=52;   type_map["TRP_BB"]=53;
+  type_map["TRP_SC1"]=54;   type_map["TRP_SC2"]=55;   type_map["TRP_SC3"]=56;
+  type_map["TRP_SC4"]=57;   type_map["TRP_SC5"]=58;   type_map["TYR_BB"]=59;
+  type_map["TYR_SC1"]=60;   type_map["TYR_SC2"]=61;   type_map["TYR_SC3"]=62;
+  type_map["TYR_SC4"]=63;
+  // fill in sigma vector for atoms
+  Model_s_.push_back(0.01*Vector5d(0.114,1.0825,5.4281,17.8811,51.1341));   // C
+  Model_s_.push_back(0.01*Vector5d(0.0652,0.6184,2.9449,9.6298,28.2194));   // O
+  Model_s_.push_back(0.01*Vector5d(0.0541,0.5165,2.8207,10.6297,34.3764));  // N
+  Model_s_.push_back(0.01*Vector5d(0.0838,0.7788,4.3462,15.5846,44.63655)); // S
+  Model_s_.push_back(0.01*Vector5d(0.0977,0.9084,4.9654,18.5471,54.3648));  // P
+  Model_s_.push_back(0.01*Vector5d(0.0613,0.5753,2.6858,8.8214,25.6668));   // F
+  Model_s_.push_back(0.01*Vector5d(0.1684,1.7150,8.8386,50.8265,147.2073)); // NA
+  Model_s_.push_back(0.01*Vector5d(0.1356,1.3579,6.9255,32.3165,92.1138));  // MG
+  Model_s_.push_back(0.01*Vector5d(0.0694,0.6443,3.5351,12.5058,35.8633));  // CL
+  Model_s_.push_back(0.01*Vector5d(0.1742,1.8329,8.8407,47.4583,134.9613)); // CA
+  Model_s_.push_back(0.01*Vector5d(0.1660,1.6906,8.7447,46.7825,165.6923)); // K
+  Model_s_.push_back(0.01*Vector5d(0.0876,0.8650,3.8612,18.8726,64.7016));  // ZN
+  // fill in sigma vector for Martini beads
+  Model_s_.push_back(0.01*Vector5d(22.000000,22.000000,22.000000,22.000000,22.000000)); // ALA_BB
+  Model_s_.push_back(0.01*Vector5d(0.500000,0.500000,0.500000,0.500000,0.500000)); // ALA_SC1
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // CYS_BB
+  Model_s_.push_back(0.01*Vector5d(8.500000,8.500000,8.500000,8.500000,8.500000)); // CYS_SC1
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // ASP_BB
+  Model_s_.push_back(0.01*Vector5d(17.000000,17.000000,17.000000,17.000000,17.000000)); // ASP_SC1
+  Model_s_.push_back(0.01*Vector5d(22.000000,22.000000,22.000000,22.000000,22.000000)); // GLU_BB
+  Model_s_.push_back(0.01*Vector5d(24.000000,24.000000,24.000000,24.000000,24.000000)); // GLU_SC1
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // PHE_BB
+  Model_s_.push_back(0.01*Vector5d(17.500000,17.500000,17.500000,17.500000,17.500000)); // PHE_SC1
+  Model_s_.push_back(0.01*Vector5d(11.000000,11.000000,11.000000,11.000000,11.000000)); // PHE_SC2
+  Model_s_.push_back(0.01*Vector5d(11.000000,11.000000,11.000000,11.000000,11.000000)); // PHE_SC3
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // GLY_BB
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // HIS_BB
+  Model_s_.push_back(0.01*Vector5d(11.500000,11.500000,11.500000,11.500000,11.500000)); // HIS_SC1
+  Model_s_.push_back(0.01*Vector5d(9.000000,9.000000,9.000000,9.000000,9.000000)); // HIS_SC2
+  Model_s_.push_back(0.01*Vector5d(8.500000,8.500000,8.500000,8.500000,8.500000)); // HIS_SC3
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // ILE_BB
+  Model_s_.push_back(0.01*Vector5d(25.500000,25.500000,25.500000,25.500000,25.500000)); // ILE_SC1
+  Model_s_.push_back(0.01*Vector5d(22.000000,22.000000,22.000000,22.000000,22.000000)); // LYS_BB
+  Model_s_.push_back(0.01*Vector5d(18.000000,18.000000,18.000000,18.000000,18.000000)); // LYS_SC1
+  Model_s_.push_back(0.01*Vector5d(11.000000,11.000000,11.000000,11.000000,11.000000)); // LYS_SC2
+  Model_s_.push_back(0.01*Vector5d(22.000000,22.000000,22.000000,22.000000,22.000000)); // LEU_BB
+  Model_s_.push_back(0.01*Vector5d(21.500000,21.500000,21.500000,21.500000,21.500000)); // LEU_SC1
+  Model_s_.push_back(0.01*Vector5d(22.000000,22.000000,22.000000,22.000000,22.000000)); // MET_BB
+  Model_s_.push_back(0.01*Vector5d(22.500000,22.500000,22.500000,22.500000,22.500000)); // MET_SC1
+  Model_s_.push_back(0.01*Vector5d(22.000000,22.000000,22.000000,22.000000,22.000000)); // ASN_BB
+  Model_s_.push_back(0.01*Vector5d(18.500000,18.500000,18.500000,18.500000,18.500000)); // ASN_SC1
+  Model_s_.push_back(0.01*Vector5d(23.500000,23.500000,23.500000,23.500000,23.500000)); // PRO_BB
+  Model_s_.push_back(0.01*Vector5d(17.500000,17.500000,17.500000,17.500000,17.500000)); // PRO_SC1
+  Model_s_.push_back(0.01*Vector5d(22.000000,22.000000,22.000000,22.000000,22.000000)); // GLN_BB
+  Model_s_.push_back(0.01*Vector5d(24.500000,24.500000,24.500000,24.500000,24.500000)); // GLN_SC1
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // ARG_BB
+  Model_s_.push_back(0.01*Vector5d(18.000000,18.000000,18.000000,18.000000,18.000000)); // ARG_SC1
+  Model_s_.push_back(0.01*Vector5d(18.000000,18.000000,18.000000,18.000000,18.000000)); // ARG_SC2
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // SER_BB
+  Model_s_.push_back(0.01*Vector5d(9.000000,9.000000,9.000000,9.000000,9.000000)); // SER_SC1
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // THR_BB
+  Model_s_.push_back(0.01*Vector5d(17.000000,17.000000,17.000000,17.000000,17.000000)); // THR_SC1
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // VAL_BB
+  Model_s_.push_back(0.01*Vector5d(18.000000,18.000000,18.000000,18.000000,18.000000)); // VAL_SC1
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // TRP_BB
+  Model_s_.push_back(0.01*Vector5d(11.500000,11.500000,11.500000,11.500000,11.500000)); // TRP_SC1
+  Model_s_.push_back(0.01*Vector5d(9.000000,9.000000,9.000000,9.000000,9.000000)); // TRP_SC2
+  Model_s_.push_back(0.01*Vector5d(11.000000,11.000000,11.000000,11.000000,11.000000)); // TRP_SC3
+  Model_s_.push_back(0.01*Vector5d(11.000000,11.000000,11.000000,11.000000,11.000000)); // TRP_SC4
+  Model_s_.push_back(0.01*Vector5d(9.500000,9.500000,9.500000,9.500000,9.500000)); // TRP_SC5
+  Model_s_.push_back(0.01*Vector5d(23.000000,23.000000,23.000000,23.000000,23.000000)); // TYR_BB
+  Model_s_.push_back(0.01*Vector5d(12.000000,12.000000,12.000000,12.000000,12.000000)); // TYR_SC1
+  Model_s_.push_back(0.01*Vector5d(11.000000,11.000000,11.000000,11.000000,11.000000)); // TYR_SC2
+  Model_s_.push_back(0.01*Vector5d(11.000000,11.000000,11.000000,11.000000,11.000000)); // TYR_SC3
+  Model_s_.push_back(0.01*Vector5d(8.500000,8.500000,8.500000,8.500000,8.500000)); // TYR_SC4
+  // fill in weight vector for atoms
+  Model_w_.push_back(Vector5d(0.0489,0.2091,0.7537,1.1420,0.3555)); // C
+  Model_w_.push_back(Vector5d(0.0365,0.1729,0.5805,0.8814,0.3121)); // O
+  Model_w_.push_back(Vector5d(0.0267,0.1328,0.5301,1.1020,0.4215)); // N
+  Model_w_.push_back(Vector5d(0.0915,0.4312,1.0847,2.4671,1.0852)); // S
+  Model_w_.push_back(Vector5d(0.1005,0.4615,1.0663,2.5854,1.2725)); // P
+  Model_w_.push_back(Vector5d(0.0382,0.1822,0.5972,0.7707,0.2130)); // F
+  Model_w_.push_back(Vector5d(0.1260,0.6442,0.8893,1.8197,1.2988)); // NA
+  Model_w_.push_back(Vector5d(0.1130,0.5575,0.9046,2.1580,1.4735)); // MG
+  Model_w_.push_back(Vector5d(0.0799,0.3891,1.0037,2.3332,1.0507)); // CL
+  Model_w_.push_back(Vector5d(0.2355,0.9916,2.3959,3.7252,2.5647)); // CA
+  Model_w_.push_back(Vector5d(0.2149,0.8703,2.4999,2.3591,3.0318)); // K
+  Model_w_.push_back(Vector5d(0.1780,0.8096,1.6744,1.9499,1.4495)); // ZN
+  // fill in weight vector for Martini beads
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // ALA_BB
+  Model_w_.push_back(Vector5d(0.100000,0.100000,0.100000,0.100000,0.100000)); // ALA_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // CYS_BB
+  Model_w_.push_back(Vector5d(1.100000,1.100000,1.100000,1.100000,1.100000)); // CYS_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // ASP_BB
+  Model_w_.push_back(Vector5d(1.700000,1.700000,1.700000,1.700000,1.700000)); // ASP_SC1
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // GLU_BB
+  Model_w_.push_back(Vector5d(2.300000,2.300000,2.300000,2.300000,2.300000)); // GLU_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // PHE_BB
+  Model_w_.push_back(Vector5d(1.400000,1.400000,1.400000,1.400000,1.400000)); // PHE_SC1
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // PHE_SC2
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // PHE_SC3
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // GLY_BB
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // HIS_BB
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // HIS_SC1
+  Model_w_.push_back(Vector5d(0.800000,0.800000,0.800000,0.800000,0.800000)); // HIS_SC2
+  Model_w_.push_back(Vector5d(0.800000,0.800000,0.800000,0.800000,0.800000)); // HIS_SC3
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // ILE_BB
+  Model_w_.push_back(Vector5d(2.000000,2.000000,2.000000,2.000000,2.000000)); // ILE_SC1
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // LYS_BB
+  Model_w_.push_back(Vector5d(1.400000,1.400000,1.400000,1.400000,1.400000)); // LYS_SC1
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // LYS_SC2
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // LEU_BB
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // LEU_SC1
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // MET_BB
+  Model_w_.push_back(Vector5d(2.300000,2.300000,2.300000,2.300000,2.300000)); // MET_SC1
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // ASN_BB
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // ASN_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // PRO_BB
+  Model_w_.push_back(Vector5d(1.400000,1.400000,1.400000,1.400000,1.400000)); // PRO_SC1
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // GLN_BB
+  Model_w_.push_back(Vector5d(2.300000,2.300000,2.300000,2.300000,2.300000)); // GLN_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // ARG_BB
+  Model_w_.push_back(Vector5d(1.400000,1.400000,1.400000,1.400000,1.400000)); // ARG_SC1
+  Model_w_.push_back(Vector5d(1.800000,1.800000,1.800000,1.800000,1.800000)); // ARG_SC2
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // SER_BB
+  Model_w_.push_back(Vector5d(0.800000,0.800000,0.800000,0.800000,0.800000)); // SER_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // THR_BB
+  Model_w_.push_back(Vector5d(1.400000,1.400000,1.400000,1.400000,1.400000)); // THR_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // VAL_BB
+  Model_w_.push_back(Vector5d(1.400000,1.400000,1.400000,1.400000,1.400000)); // VAL_SC1
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // TRP_BB
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // TRP_SC1
+  Model_w_.push_back(Vector5d(0.800000,0.800000,0.800000,0.800000,0.800000)); // TRP_SC2
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // TRP_SC3
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // TRP_SC4
+  Model_w_.push_back(Vector5d(0.800000,0.800000,0.800000,0.800000,0.800000)); // TRP_SC5
+  Model_w_.push_back(Vector5d(1.900000,1.900000,1.900000,1.900000,1.900000)); // TYR_BB
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // TYR_SC1
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // TYR_SC2
+  Model_w_.push_back(Vector5d(0.900000,0.900000,0.900000,0.900000,0.900000)); // TYR_SC3
+  Model_w_.push_back(Vector5d(0.800000,0.800000,0.800000,0.800000,0.800000)); // TYR_SC4
+  // cycle on atoms
+  for(unsigned i=0; i<atoms.size(); ++i) {
+    // get atom name
+    std::string name = moldat->getAtomName(atoms[i]);
+    // get residue name
+    std::string resname = moldat->getResidueName(atoms[i]);
+    // type of atoms/bead
+    std::string type_s;
+    // Martini model
+    if(martini_) {
+      type_s = resname+"_"+name;
+      // Atomistic model
+    } else {
+      char type;
+      // get atom type
+      char first = name.at(0);
+      // GOLDEN RULE: type is first letter, if not a number
+      if (!isdigit(first)) {
+        type = first;
+        // otherwise is the second
+      } else {
+        type = name.at(1);
+      }
+      // convert to std::string
+      type_s = std::string(1,type);
+      // special cases
+      if(name=="SOD" || name=="NA" || name =="Na") type_s = "NA";
+      if(name=="MG"  || name=="Mg")                type_s = "MG";
+      if(name=="CLA" || name=="CL" || name =="Cl") type_s = "CL";
+      if((resname=="CAL" || resname=="CA") && (name=="CAL" || name=="CA" || name =="C0")) type_s = "CA";
+      if(name=="POT" || name=="K")                 type_s = "K";
+      if(name=="ZN"  || name=="Zn")                type_s = "ZN";
+    }
+    // check if key in map
+    if(type_map.find(type_s) != type_map.end()) {
+      // save atom type
+      Model_type_.push_back(type_map[type_s]);
+      // this will be normalized in the final density
+      Vector5d w = Model_w_[type_map[type_s]];
+      Model_w.push_back(w[0]+w[1]+w[2]+w[3]+w[4]);
+      // get residue id
+      unsigned ires = moldat->getResidueNumber(atoms[i]);
+      // and chain
+      std::string c ("*");
+      if(!bfactnoc_) c = moldat->getChainID(atoms[i]);
+      // define pair residue/chain IDs
+      std::pair<unsigned,std::string> key = std::make_pair(ires,c);
+      // add to map between residue/chain and list of atoms
+      Model_resmap_[key].push_back(i);
+      // and global list of residue/chain per atom
+      Model_res_.push_back(key);
+      // initialize Bfactor map
+      Model_b_[key] = 0.0;
+    } else {
+      error("Wrong atom type "+type_s+" from atom name "+name+"\n");
+    }
+  }
+  // create ordered vector of residue-chain IDs
+  for(unsigned i=0; i<Model_res_.size(); ++i) {
+    std::pair<unsigned,std::string> key = Model_res_[i];
+    // search in Model_rlist_
+    if(find(Model_rlist_.begin(), Model_rlist_.end(), key) == Model_rlist_.end())
+      Model_rlist_.push_back(key);
+  }
+  // return weights
+  return Model_w;
+}
+
+// read experimental data file in PLUMED format:
+void EMMIVOX::get_exp_data(const std::string &datafile)
+{
+  Vector pos;
+  double dens, err;
+  int idcomp;
+
+// open file
+  IFile *ifile = new IFile();
+  if(ifile->FileExist(datafile)) {
+    ifile->open(datafile);
+    while(ifile->scanField("Id",idcomp)) {
+      ifile->scanField("Pos_0",pos[0]);
+      ifile->scanField("Pos_1",pos[1]);
+      ifile->scanField("Pos_2",pos[2]);
+      ifile->scanField("Density",dens);
+      ifile->scanField("Error",err);
+      // voxel center
+      Map_m_.push_back(pos);
+      // experimental density
+      ovdd_.push_back(dens);
+      // error
+      exp_err_.push_back(err);
+      // new line
+      ifile->scanField();
+    }
+    ifile->close();
+  } else {
+    error("Cannot find DATA_FILE "+datafile+"\n");
+  }
+  delete ifile;
+}
+
+void EMMIVOX::initialize_Bfactor(double reso)
+{
+  double bfactini = 0.0;
+  // if doing Bfactor Monte Carlo
+  if(dbfact_>0) {
+    // initialize B factor based on empirical relation between resolution and average bfactor
+    // calculated on ~8000 cryo-EM data with resolution < 5 Ang
+    // Bfact = A*reso**2+B; with A=6.95408 B=-2.45697/100.0 nm^2
+    bfactini = 6.95408*reso*reso - 0.01*2.45697;
+    // check for min and max
+    bfactini = std::min(bfactmax_, std::max(bfactmin_, bfactini));
+  }
+  // set initial Bfactor
+  for(std::map< std::pair<unsigned,std::string>, double>::iterator it=Model_b_.begin(); it!=Model_b_.end(); ++it) {
+    it->second = bfactini;
+  }
+  log.printf("  experimental map resolution : %3.2f\n", reso);
+  // if doing Bfactor Monte Carlo
+  if(dbfact_>0) {
+    log.printf("  minimum Bfactor value : %3.2f\n", bfactmin_);
+    log.printf("  maximum Bfactor value : %3.2f\n", bfactmax_);
+    log.printf("  initial Bfactor value : %3.2f\n", bfactini);
+  }
+}
+
+// prepare auxiliary vectors
+void EMMIVOX::get_auxiliary_vectors()
+{
+// number of atoms
+  unsigned natoms = Model_res_.size();
+// clear lists
+  pref_.clear(); invs2_.clear(); cut_.clear();
+// resize
+  pref_.resize(natoms); invs2_.resize(natoms); cut_.resize(natoms);
+// cycle on all atoms
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for(unsigned im=0; im<natoms; ++im) {
+    // get atom type
+    unsigned atype = Model_type_[im];
+    // get residue/chain IDs
+    std::pair<unsigned,std::string> key = Model_res_[im];
+    // get bfactor
+    double bfact = Model_b_[key];
+    // sigma for 5 gaussians
+    Vector5d m_s = Model_s_[atype];
+    // calculate constant quantities
+    Vector5d pref, invs2;
+    // calculate cutoff
+    double n = 0.0;
+    double d = 0.0;
+    for(unsigned j=0; j<5; ++j) {
+      // total value of b
+      double m_b = m_s[j] + bfact/4.0;
+      // calculate invs2
+      invs2[j] = 1.0/(inv_pi2_*m_b);
+      // prefactor
+      pref[j]  = cfact_[atype][j] * pow(invs2[j],1.5);
+      // cutoff
+      n += pref[j] / invs2[j];
+      d += pref[j];
+    }
+    // put into global lists
+    pref_[im]  = pref;
+    invs2_[im] = invs2;
+    cut_[im] = std::min(nl_dist_cutoff_, sqrt(n/d)*nl_gauss_cutoff_);
+  }
+  // push to GPU
+  push_auxiliary_gpu();
+}
+
+void EMMIVOX::push_auxiliary_gpu()
+{
+  // 1) create vector of pref_ and invs2_
+  int natoms = Model_type_.size();
+  std::vector<double> pref(5*natoms), invs2(5*natoms);
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for(int i=0; i<natoms; ++i) {
+    for(int j=0; j<5; ++j) {
+      pref[i+j*natoms]  = pref_[i][j];
+      invs2[i+j*natoms] = invs2_[i][j];
+    }
+  }
+  // 2) initialize gpu tensors
+  pref_gpu_  = torch::from_blob(pref.data(),  {5,natoms}, torch::kFloat64).clone().to(torch::kFloat32).to(device_t_);
+  invs2_gpu_ = torch::from_blob(invs2.data(), {5,natoms}, torch::kFloat64).clone().to(torch::kFloat32).to(device_t_);
+}
+
+void EMMIVOX::get_close_residues()
+{
+  // clear neighbor list
+  nl_res_.clear(); nl_res_.resize(Model_rlist_.size());
+
+  // loop in parallel
+  #pragma omp parallel num_threads(OpenMP::getNumThreads())
+  {
+    // private variable
+    std::vector< std::vector<unsigned> > nl_res_l(Model_rlist_.size());
+    // cycle on residues/chains #1
+    #pragma omp for
+    for(unsigned i=0; i<Model_rlist_.size()-1; ++i) {
+
+      // key1: pair of residue/chain IDs
+      std::pair<unsigned,std::string> key1 = Model_rlist_[i];
+
+      // cycle over residues/chains #2
+      for(unsigned j=i+1; j<Model_rlist_.size(); ++j) {
+
+        // key2: pair of residue/chain IDs
+        std::pair<unsigned,std::string> key2 = Model_rlist_[j];
+
+        // set flag neighbor
+        bool neigh = false;
+
+        // cycle over all the atoms belonging to key1
+        for(unsigned im1=0; im1<Model_resmap_[key1].size(); ++im1) {
+          // get atom position #1
+          Vector pos1 = getPosition(Model_resmap_[key1][im1]);
+          // cycle over all the atoms belonging to key2
+          for(unsigned im2=0; im2<Model_resmap_[key2].size(); ++im2) {
+            // get atom position #2
+            Vector pos2 = getPosition(Model_resmap_[key2][im2]);
+            // if closer than 0.5 nm, then residues key1 and key2 are neighbors
+            if(delta(pos1,pos2).modulo()<0.5) {
+              // set neighbors
+              neigh = true;
+              // and exit
+              break;
+            }
+          }
+          // check if neighbor already found
+          if(neigh) break;
+        }
+
+        // if neighbors, add to local list
+        if(neigh) {
+          nl_res_l[i].push_back(j);
+          nl_res_l[j].push_back(i);
+        }
+      }
+    }
+    // add to global list
+    #pragma omp critical
+    {
+      for(unsigned i=0; i<nl_res_.size(); ++i)
+        nl_res_[i].insert(nl_res_[i].end(), nl_res_l[i].begin(), nl_res_l[i].end());
+    }
+  }
+}
+
+void EMMIVOX::doMonteCarloBfact()
+{
+// update residue neighbor list
+  get_close_residues();
+
+// cycle over residues/chains
+  for(unsigned ir=0; ir<Model_rlist_.size(); ++ir) {
+
+    // key: pair of residue/chain IDs
+    std::pair<unsigned,std::string> key = Model_rlist_[ir];
+    // old bfactor
+    double bfactold = Model_b_[key];
+
+    // propose move in bfactor
+    double bfactnew = bfactold + dbfact_ * ( 2.0 * random_.RandU01() - 1.0 );
+    // check boundaries
+    if(bfactnew > bfactmax_) {bfactnew = 2.0*bfactmax_ - bfactnew;}
+    if(bfactnew < bfactmin_) {bfactnew = 2.0*bfactmin_ - bfactnew;}
+
+    // useful quantities
+    std::map<unsigned, double> deltaov;
+
+    #pragma omp parallel num_threads(OpenMP::getNumThreads())
+    {
+      // private variables
+      std::map<unsigned, double> deltaov_l;
+      #pragma omp for
+      // cycle over all the atoms belonging to key (residue/chain)
+      for(unsigned ia=0; ia<Model_resmap_[key].size(); ++ia) {
+
+        // get atom id
+        unsigned im = Model_resmap_[key][ia];
+        // get atom type
+        unsigned atype = Model_type_[im];
+        // sigma for 5 Gaussians
+        Vector5d m_s = Model_s_[atype];
+        // prefactors
+        Vector5d cfact = cfact_[atype];
+        // and position
+        Vector pos = getPosition(im);
+
+        // cycle on all the neighboring voxels affected by a change in Bfactor
+        for(unsigned i=0; i<Model_nb_[im].size(); ++i) {
+          // voxel id
+          unsigned id = Model_nb_[im][i];
+          // get contribution to density in id before change
+          double dold = get_overlap(Map_m_[id], pos, cfact, m_s, bfactold);
+          // get contribution after change
+          double dnew = get_overlap(Map_m_[id], pos, cfact, m_s, bfactnew);
+          // update delta density
+          deltaov_l[id] += dnew-dold;
+        }
+      }
+      // add to global list
+      #pragma omp critical
+      {
+        for(std::map<unsigned,double>::iterator itov=deltaov_l.begin(); itov!=deltaov_l.end(); ++itov)
+          deltaov[itov->first] += itov->second;
+      }
+    }
+
+    // now calculate new and old score
+    double old_ene = 0.0;
+    double new_ene = 0.0;
+
+    // cycle on all affected voxels
+    for(std::map<unsigned,double>::iterator itov=deltaov.begin(); itov!=deltaov.end(); ++itov) {
+      // id of the component
+      unsigned id = itov->first;
+      // new value
+      double ovmdnew = ovmd_[id]+itov->second;
+      // deviations
+      double devold = scale_ * ovmd_[id] + offset_ - ovdd_[id];
+      double devnew = scale_ * ovmdnew   + offset_ - ovdd_[id];
+      // inverse of sigma_min
+      double ismin = ismin_[id];
+      // scores
+      if(devold==0.0) {
+        old_ene += -kbt_ * std::log( 0.5 * sqrt2_pi_ * ismin );
+      } else {
+        old_ene += -kbt_ * std::log( 0.5 / devold * erf ( devold * inv_sqrt2_ * ismin ));
+      }
+      if(devnew==0.0) {
+        new_ene += -kbt_ * std::log( 0.5 * sqrt2_pi_ * ismin );
+      } else {
+        new_ene += -kbt_ * std::log( 0.5 / devnew * erf ( devnew * inv_sqrt2_ * ismin ));
+      }
+    }
+
+    // list of neighboring residues
+    std::vector<unsigned> close = nl_res_[ir];
+    // add restraint to keep Bfactors of close residues close
+    for(unsigned i=0; i<close.size(); ++i) {
+      // residue/chain IDs of neighbor
+      std::pair<unsigned,std::string> keyn = Model_rlist_[close[i]];
+      // deviations
+      double devold = bfactold - Model_b_[keyn];
+      double devnew = bfactnew - Model_b_[keyn];
+      // inverse of sigma_min
+      double ismin = 1.0 / bfactsig_;
+      // scores
+      if(devold==0.0) {
+        old_ene += -kbt_ * std::log( 0.5 * sqrt2_pi_ * ismin );
+      } else {
+        old_ene += -kbt_ * std::log( 0.5 / devold * erf ( devold * inv_sqrt2_ * ismin ));
+      }
+      if(devnew==0.0) {
+        new_ene += -kbt_ * std::log( 0.5 * sqrt2_pi_ * ismin );
+      } else {
+        new_ene += -kbt_ * std::log( 0.5 / devnew * erf ( devnew * inv_sqrt2_ * ismin ));
+      }
+    }
+
+    // increment number of trials
+    MCBtrials_ += 1.0;
+
+    // accept or reject
+    bool accept = false;
+    if(bfactemin_) {
+      if(new_ene < old_ene) accept = true;
+    } else {
+      accept = doAccept(old_ene, new_ene, kbt_);
+    }
+
+    // in case of acceptance
+    if(accept) {
+      // update acceptance rate
+      MCBaccept_ += 1.0;
+      // update bfactor
+      Model_b_[key] = bfactnew;
+      // change all the ovmd_ affected
+      for(std::map<unsigned,double>::iterator itov=deltaov.begin(); itov!=deltaov.end(); ++itov)
+        ovmd_[itov->first] += itov->second;
+    }
+
+  } // end cycle on bfactors
+
+// update auxiliary lists (to update pref_gpu_, invs2_gpu_, and cut_ on CPU/GPU)
+  get_auxiliary_vectors();
+// update neighbor list (new cut_ + update pref_nl_gpu_ and invs2_nl_gpu_ on GPU)
+  update_neighbor_list();
+// recalculate fmod (to update derivatives)
+  calculate_fmod();
+}
+
+// get overlap
+double EMMIVOX::get_overlap(const Vector &d_m, const Vector &m_m,
+                            const Vector5d &cfact, const Vector5d &m_s, double bfact)
+{
+  // calculate vector difference
+  Vector md = delta(m_m, d_m);
+  // norm squared
+  double md2 = md[0]*md[0]+md[1]*md[1]+md[2]*md[2];
+  // cycle on 5 Gaussians
+  double ov_tot = 0.0;
+  for(unsigned j=0; j<5; ++j) {
+    // total value of b
+    double m_b = m_s[j]+bfact/4.0;
+    // calculate invs2
+    double invs2 = 1.0/(inv_pi2_*m_b);
+    // final calculation
+    ov_tot += cfact[j] * pow(invs2, 1.5) * std::exp(-0.5 * md2 * invs2);
+  }
+  return ov_tot;
+}
+
+void EMMIVOX::update_neighbor_sphere()
+{
+  // number of atoms
+  unsigned natoms = Model_type_.size();
+  // clear neighbor sphere
+  ns_.clear();
+  // store reference positions
+  refpos_ = getPositions();
+
+  // cycle on voxels - in parallel
+  #pragma omp parallel num_threads(OpenMP::getNumThreads())
+  {
+    // private variables
+    std::vector< std::pair<unsigned,unsigned> > ns_l;
+    #pragma omp for
+    for(unsigned id=0; id<ovdd_.size(); ++id) {
+      // grid point
+      Vector d_m = Map_m_[id];
+      // cycle on atoms
+      for(unsigned im=0; im<natoms; ++im) {
+        // calculate distance
+        double dist = delta(getPosition(im), d_m).modulo();
+        // add to local list
+        if(dist<=2.0*cut_[im]) ns_l.push_back(std::make_pair(id,im));
+      }
+    }
+    // add to global list
+    #pragma omp critical
+    ns_.insert(ns_.end(), ns_l.begin(), ns_l.end());
+  }
+}
+
+bool EMMIVOX::do_neighbor_sphere()
+{
+  std::vector<double> dist(getPositions().size());
+  bool update = false;
+
+// calculate displacement
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for(unsigned im=0; im<dist.size(); ++im) {
+    dist[im] = delta(getPosition(im),refpos_[im]).modulo()/cut_[im];
+  }
+
+// check if update or not
+  double maxdist = *max_element(dist.begin(), dist.end());
+  if(maxdist>=1.0) update=true;
+
+// return if update or not
+  return update;
+}
+
+void EMMIVOX::update_neighbor_list()
+{
+  // number of atoms
+  unsigned natoms = Model_type_.size();
+  // clear neighbor list
+  nl_.clear();
+
+  // cycle on neighbour sphere - in parallel
+  #pragma omp parallel num_threads(OpenMP::getNumThreads())
+  {
+    // private variables
+    std::vector< std::pair<unsigned,unsigned> > nl_l;
+    #pragma omp for
+    for(unsigned long long i=0; i<ns_.size(); ++i) {
+      // calculate distance
+      double dist = delta(Map_m_[ns_[i].first], getPosition(ns_[i].second)).modulo();
+      // add to local neighbour list
+      if(dist<=cut_[ns_[i].second]) nl_l.push_back(ns_[i]);
+    }
+    // add to global list
+    #pragma omp critical
+    nl_.insert(nl_.end(), nl_l.begin(), nl_l.end());
+  }
+
+  // new dimension of neighbor list
+  unsigned long long nl_size = nl_.size();
+  // now resize derivatives
+  ovmd_der_.resize(nl_size);
+
+  // in case of B-factors sampling - at the right step
+  if(dbfact_>0 && getStep()%MCBstride_==0) {
+    // clear vectors
+    Model_nb_.clear(); Model_nb_.resize(natoms);
+    // cycle over the neighbor list to creat a list of voxels per atom
+    #pragma omp parallel num_threads(OpenMP::getNumThreads())
+    {
+      // private variables
+      std::vector< std::vector<unsigned> > Model_nb_l(natoms);
+      #pragma omp for
+      for(unsigned long long i=0; i<nl_size; ++i) {
+        Model_nb_l[nl_[i].second].push_back(nl_[i].first);
+      }
+      // add to global list
+      #pragma omp critical
+      {
+        for(unsigned i=0; i<natoms; ++i)
+          Model_nb_[i].insert(Model_nb_[i].end(), Model_nb_l[i].begin(), Model_nb_l[i].end());
+      }
+    }
+  }
+
+  // transfer data to gpu
+  update_gpu();
+}
+
+void EMMIVOX::update_gpu()
+{
+  // dimension of neighbor list
+  long long nl_size = nl_.size();
+  // create useful vectors
+  std::vector<int> nl_id(nl_size), nl_im(nl_size);
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for(unsigned long long i=0; i<nl_size; ++i) {
+    nl_id[i] = static_cast<int>(nl_[i].first);
+    nl_im[i] = static_cast<int>(nl_[i].second);
+  }
+  // create tensors on device
+  nl_id_gpu_ = torch::from_blob(nl_id.data(), {nl_size}, torch::kInt32).clone().to(device_t_);
+  nl_im_gpu_ = torch::from_blob(nl_im.data(), {nl_size}, torch::kInt32).clone().to(device_t_);
+  // now we need to create pref_nl_gpu_ [5,nl_size]
+  pref_nl_gpu_  = torch::index_select(pref_gpu_,1,nl_im_gpu_);
+  // and invs2_nl_gpu_ [5,nl_size]
+  invs2_nl_gpu_ = torch::index_select(invs2_gpu_,1,nl_im_gpu_);
+  // and Map_m_nl_gpu_ [3,nl_size]
+  Map_m_nl_gpu_ = torch::index_select(Map_m_gpu_,1,nl_id_gpu_);
+}
+
+void EMMIVOX::prepare()
+{
+  if(getExchangeStep()) first_time_=true;
+}
+
+// calculate forward model on gpu
+void EMMIVOX::calculate_fmod()
+{
+  // number of atoms
+  int natoms = Model_type_.size();
+  // number of data points
+  int nd = ovdd_.size();
+
+  // fill positions in in parallel
+  std::vector<double> posg(3*natoms);
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for (int i=0; i<natoms; ++i) {
+    // fill vectors
+    posg[i]          = getPosition(i)[0];
+    posg[i+natoms]   = getPosition(i)[1];
+    posg[i+2*natoms] = getPosition(i)[2];
+  }
+  // transfer positions to pos_gpu [3,natoms]
+  torch::Tensor pos_gpu = torch::from_blob(posg.data(), {3,natoms}, torch::kFloat64).to(torch::kFloat32).to(device_t_);
+  // create pos_nl_gpu_ [3,nl_size]
+  torch::Tensor pos_nl_gpu = torch::index_select(pos_gpu,1,nl_im_gpu_);
+  // calculate vector difference [3,nl_size]
+  torch::Tensor md = Map_m_nl_gpu_ - pos_nl_gpu;
+  // calculate norm squared by column [1,nl_size]
+  torch::Tensor md2 = torch::sum(md*md,0);
+  // calculate density [5,nl_size]
+  torch::Tensor ov = pref_nl_gpu_ * torch::exp(-0.5 * md2 * invs2_nl_gpu_);
+  // and derivatives [5,nl_size]
+  ovmd_der_gpu_ = invs2_nl_gpu_ * ov;
+  // sum density over 5 columns [1,nl_size]
+  ov = torch::sum(ov,0);
+  // sum contributions from the same atom
+  auto options = torch::TensorOptions().device(device_t_).dtype(torch::kFloat32);
+  ovmd_gpu_ = torch::zeros({nd}, options);
+  ovmd_gpu_.index_add_(0, nl_id_gpu_, ov);
+  // sum derivatives over 5 rows [1,nl_size] and multiply by md [3,nl_size]
+  ovmd_der_gpu_ = md * torch::sum(ovmd_der_gpu_,0);
+
+  // in case of metainference: average them across replicas
+  if(!no_aver_ && nrep_>1) {
+    // communicate ovmd_gpu_ to CPU [1, nd]
+    torch::Tensor ovmd_cpu = ovmd_gpu_.detach().to(torch::kCPU).to(torch::kFloat64);
+    // and put them in ovmd_
+    ovmd_ = std::vector<double>(ovmd_cpu.data_ptr<double>(), ovmd_cpu.data_ptr<double>() + ovmd_cpu.numel());
+    // sum across replicas
+    multi_sim_comm.Sum(&ovmd_[0], nd);
+    // and divide by number of replicas
+    double escale = 1.0 / static_cast<double>(nrep_);
+    for(int i=0; i<nd; ++i) ovmd_[i] *= escale;
+    // put back on device
+    ovmd_gpu_ = torch::from_blob(ovmd_.data(), {nd}, torch::kFloat64).to(torch::kFloat32).to(device_t_);
+  }
+
+  // communicate back model density
+  // this is needed only in certain situations
+  long int step = getStep();
+  bool do_comm = false;
+  if(mapstride_>0 && step%mapstride_==0) do_comm = true;
+  if(dbfact_>0    && step%MCBstride_==0) do_comm = true;
+  if(do_corr_) do_comm = true;
+  // in case of metainference: already communicated
+  if(!no_aver_ && nrep_>1) do_comm = false;
+  if(do_comm) {
+    // communicate ovmd_gpu_ to CPU [1, nd]
+    torch::Tensor ovmd_cpu = ovmd_gpu_.detach().to(torch::kCPU).to(torch::kFloat64);
+    // and put them in ovmd_
+    ovmd_ = std::vector<double>(ovmd_cpu.data_ptr<double>(), ovmd_cpu.data_ptr<double>() + ovmd_cpu.numel());
+  }
+}
+
+// calculate score
+void EMMIVOX::calculate_score()
+{
+  // number of atoms
+  int natoms = Model_type_.size();
+
+  // calculate deviation model/data [1, nd]
+  torch::Tensor dev = scale_ * ovmd_gpu_ + offset_ - ovdd_gpu_;
+  // error function [1, nd]
+  torch::Tensor errf = torch::erf( dev * inv_sqrt2_ * ismin_gpu_ );
+  // take care of dev = zero
+  torch::Tensor zeros_d = torch::ne(dev, 0.0);
+  // redefine dev
+  dev = dev * zeros_d + eps_ * torch::logical_not(zeros_d);
+  // take care of errf = zero
+  torch::Tensor zeros_e = torch::ne(errf, 0.0);
+  // redefine errf
+  errf = errf * zeros_e + eps_ * torch::logical_not(zeros_e);
+  // logical AND: both dev and errf different from zero
+  torch::Tensor zeros = torch::logical_and(zeros_d, zeros_e);
+  // energy - with limit dev going to zero
+  torch::Tensor ene = 0.5 * ( errf / dev * zeros + torch::logical_not(zeros) * sqrt2_pi_ *  ismin_gpu_);
+  // logarithm and sum
+  ene = -kbt_ * torch::sum(torch::log(ene));
+  // and derivatives [1, nd]
+  torch::Tensor d_der = -kbt_ * zeros * ( sqrt2_pi_ * torch::exp( -0.5 * dev * dev * ismin_gpu_ * ismin_gpu_ ) * ismin_gpu_ / errf - 1.0 / dev );
+  // tensor for derivatives wrt atoms [1, nl_size]
+  torch::Tensor der_gpu = torch::index_select(d_der,0,nl_id_gpu_);
+  // multiply by ovmd_der_gpu_ and scale [3, nl_size]
+  der_gpu = ovmd_der_gpu_ * scale_ * der_gpu;
+  // sum contributions for each atom
+  auto options = torch::TensorOptions().device(device_t_).dtype(torch::kFloat32);
+  torch::Tensor atoms_der_gpu = torch::zeros({3,natoms}, options);
+  atoms_der_gpu.index_add_(1, nl_im_gpu_, der_gpu);
+
+  // FINAL STUFF
+  //
+  // 1) communicate total energy to CPU
+  torch::Tensor ene_cpu = ene.detach().to(torch::kCPU).to(torch::kFloat64);
+  ene_ = *ene_cpu.data_ptr<double>();
+  // with marginal, simply multiply by number of replicas!
+  if(!no_aver_ && nrep_>1) ene_ *= static_cast<double>(nrep_);
+  //
+  // 2) communicate derivatives to CPU
+  torch::Tensor atom_der_cpu = atoms_der_gpu.detach().to(torch::kCPU).to(torch::kFloat64);
+  // convert to std::vector<double>
+  std::vector<double> atom_der = std::vector<double>(atom_der_cpu.data_ptr<double>(), atom_der_cpu.data_ptr<double>() + atom_der_cpu.numel());
+  // and put in atom_der_
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for(int i=0; i<natoms; ++i) {
+    atom_der_[i] = Vector(atom_der[i],atom_der[i+natoms],atom_der[i+2*natoms]);
+  }
+  //
+  // 3) calculate virial on CPU
+  Tensor virial;
+  // declare omp reduction for Tensors
+  #pragma omp declare reduction( sumTensor : Tensor : omp_out += omp_in )
+
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads()) reduction (sumTensor : virial)
+  for(int i=0; i<natoms; ++i) {
+    virial += Tensor(getPosition(i), -atom_der_[i]);
+  }
+  // store virial
+  virial_ = virial;
+}
+
+void EMMIVOX::calculate()
+{
+  // get time step
+  long int step = getStep();
+
+  // set temperature value
+  getPntrToComponent("kbt")->set(kbt_);
+
+  // neighbor list update
+  if(first_time_ || getExchangeStep() || step%nl_stride_==0) {
+    // check if time to update neighbor sphere
+    bool update = false;
+    if(first_time_ || getExchangeStep()) update = true;
+    else update = do_neighbor_sphere();
+    // update neighbor sphere
+    if(update) update_neighbor_sphere();
+    // update neighbor list
+    update_neighbor_list();
+    // set flag
+    first_time_=false;
+  }
+
+  // calculate forward model
+  calculate_fmod();
+
+  // Monte Carlo on bfactors
+  if(dbfact_>0) {
+    double acc = 0.0;
+    // do Monte Carlo
+    if(step%MCBstride_==0 && !getExchangeStep() && step>0) doMonteCarloBfact();
+    // calculate acceptance ratio
+    if(MCBtrials_>0) acc = MCBaccept_ / MCBtrials_;
+    // set value
+    getPntrToComponent("accB")->set(acc);
+  }
+
+  // calculate score
+  calculate_score();
+
+  // set score, virial, and derivatives
+  Value* score = getPntrToComponent("scoreb");
+  score->set(ene_);
+  setBoxDerivatives(score, virial_);
+  #pragma omp parallel for
+  for(unsigned i=0; i<atom_der_.size(); ++i) setAtomsDerivatives(score, i, atom_der_[i]);
+  // set scale and offset value
+  getPntrToComponent("scale")->set(scale_);
+  getPntrToComponent("offset")->set(offset_);
+  // calculate correlation coefficient
+  if(do_corr_) calculate_corr();
+  // PRINT other quantities to files
+  // - status file
+  if(step%statusstride_==0) print_status(step);
+  // - density file
+  if(mapstride_>0 && step%mapstride_==0) write_model_density(step);
+}
+
+void EMMIVOX::calculate_corr()
+{
+// number of data points
+  double nd = static_cast<double>(ovdd_.size());
+// average ovmd_ and ovdd_
+  double ave_md = std::accumulate(ovmd_.begin(), ovmd_.end(), 0.) / nd;
+  double ave_dd = std::accumulate(ovdd_.begin(), ovdd_.end(), 0.) / nd;
+// calculate correlation
+  double num = 0.;
+  double den1 = 0.;
+  double den2 = 0.;
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads()) reduction( + : num, den1, den2)
+  for(unsigned i=0; i<ovdd_.size(); ++i) {
+    double md = ovmd_[i]-ave_md;
+    double dd = ovdd_[i]-ave_dd;
+    num  += md*dd;
+    den1 += md*md;
+    den2 += dd*dd;
+  }
+// correlation coefficient
+  double cc = num / sqrt(den1*den2);
+// set plumed
+  getPntrToComponent("corr")->set(cc);
+}
+
+
+}
+}
+
+#endif
diff --git a/src/isdb/SAXS.cpp b/src/isdb/SAXS.cpp
index d88d88f4cf..000640ccdb 100644
--- a/src/isdb/SAXS.cpp
+++ b/src/isdb/SAXS.cpp
@@ -25,6 +25,7 @@
  Extension for the middleman algorithm (now removed) by Max Muehlbauer
  Refactoring for hySAXS Martini form factors for Nucleic Acids by Cristina Paissoni
  Refactoring for hySAS OneBead form factors with solvent correction by Federico Ballabio and Riccardo Capelli
+ Resolution function by Henrique Musseli Cezar
 */
 
 #include "MetainferenceBase.h"
@@ -35,6 +36,8 @@
 #include "tools/Communicator.h"
 #include "tools/Pbc.h"
 #include "tools/PDB.h"
+#include "tools/Tools.h"
+#include "tools/IFile.h"
 
 #include <map>
 #include <iterator>
@@ -65,37 +68,55 @@ namespace isdb {
 /*
 Calculates SAXS intensity.
 
-SAXS intensities are calculated for a set of scattering vectors using QVALUE keywords that are numbered starting
-from 1. Form factors can be either assigned using a polynomial expansion to any order by using the PARAMETERS
-keywords or automatically assigned to atoms using the ATOMISTIC flag by reading a PDB file.
-Alternatively to the atomistic representation, two types of coarse-grained mapping are available:
-- MARTINI (based on the 2.2 non-polarizable version). The user should provide a mapping file represented by a PDB
-file that contains both the all-atom and MARTINI representations;
-- ONEBEAD. The user should provide an all-atom PDB file via MOLINFO before the SAXS instruction. In this case,
-PLUMED computes the COM of every residue and creates a virtual bead on which the SAXS calculations are performed.
-
-Regarding ONEBEAD, it is possible to take into account the solvation layer contribution to the SAXS intensity by
-adding a correction term just for the solvent accessible residues: the form factor of amino acids that have a SASA
-(computed via LCPO algorithm) larger than a user-defined threshold are corrected according to a user-defined electron
-density term. SASA stride calculation can be modified using SOLVATION_STRIDE, that by default is set to 100 steps,
-while the surface cut-off can be modified with SASA_CUTOFF.
+SAXS intensities are calculated for a set of scattering vectors using QVALUE keywords numbered from 1.
+Form factors can be assigned either by polynomial expansion of any order by using the PARAMETERS keywords, or
+automatically matched to atoms using the ATOMISTIC flag by reading a PDB file. Alternatively to the atomistic
+representation, two types of coarse-grained mapping are available:
+- MARTINI.
+- ONEBEAD.
+
+Whether for PARAMETERS, ATOMISTIC, and ONEBEAD the user must provide an all-atom PDB file via MOLINFO before the
+SAXS instruction. MARTINI requires a mapping scheme consisting of a PDB file that contains both the all-atom
+and MARTINI representations, and a bead position file (e.g., bead1: CENTER ATOMS=1,5,7,11,12 WEIGHTS=14,12,12,
+12,16).
+
+ONEBEAD scheme consists in a single-bead per amino acid residue or three-bead for nucleic acid residue (one for
+the phosphate group, one for the pentose sugar, one for the nucleobase). PLUMED creates a virtual bead on which
+the SAXS calculations are performed, centred on the COM of all atoms belonging to the bead. It is possible to
+account for the contribution of the solvation layer to the SAXS intensity by adding a correction term for the
+solvent accessible beads only: the form factors of the amino acids / phosphate groups / pentose sugars /
+nucleobases with a SASA (computed via LCPO algorithm) greater than a threshold are corrected according to an
+electron density term. Both the surface cut-off threshold and the electron density term can be set by the user
+with the SASA_CUTOFF and SOLVATION_CORRECTION keywords. Moreover, SASA stride calculation can be modified using
+SOLVATION_STRIDE, which is set to 10 steps by default.
+ONEBEAD requires an additional PDB file to perform mapping conversion, which must be provided via TEMPLATE
+keyword. This PDB file should only include the atoms for which the SAXS intensity will be computed.
+The AMBER OL3 (RNA) and OL15 (DNA) naming is required for nucleic acids.
+Two additional bead types are available for DNA and RNA besides phosphate group, pentose sugar, and nucleobase:
+- 5'-end pentose sugar capped with an hydroxyl moiety at C5' (the residue name in the PDB must be followed by
+"5", e.g., DC5 or C5 for cytosine in DNA and RNA, respectively);
+- 3'-end pentose sugar capped with an hydroxyl moiety at C3' (the residue name in the PDB must be followed by
+"3", e.g., DC3 or C3 for cytosine in DNA and RNA, respectively).
+
+Experimental reference intensities can be added using the EXPINT keywords. All these values must be normalised
+to the SAXS intensity at q = 0. To facilitate this operation, the SCALE_EXPINT keyword can be used to provide
+the intensity at q = 0. Each EXPINT is divided by SCALE_EXPINT.
 The maximum QVALUE for ONEBEAD is set to 0.3 inverse angstroms.
-The solvent density, that by default is set to 0.334 electrons per cubic angstrom (bulk water), can be modified using
-the SOLVDENS keyword.
-ONEBEAD requires an additional PDB file to perform mapping conversion, which must be provided via TEMPLATE keyword.
-This PDB file should only include the atoms for which the SAXS intensity will be computed. For nucleic acids,
-the AMBER OL3 (RNA) and OL15 (DNA) naming is required. By default, the 5' terminus is considered capped with an hydroxyl
-moiety on C5'. If your structure contains a phosphate group at the 5' terminus, you should rename the nucleotide as a
-non-terminal one (e.g., change nucleotide name from DC5 to DC).
-
-Experimental reference intensities can be added using the EXPINT keywords.
-By default SAXS is calculated using Debye on CPU, by adding the GPU flag it is possible to solve the equation on a
-GPU if the ARRAYFIRE libraries are installed and correctly linked.
+The solvent density, that by default is set to 0.334 electrons per cubic angstrom (bulk water), can be modified
+using the SOLVDENS keyword.
+
+The ABSOLUTE flag can be used in order to calculate intensities in the absolute scale. It is only available for
+the ATOMISTIC scheme and cannot be used with SCALE_EXPINT.
+
+By default SAXS is calculated using Debye on CPU, by adding the GPU flag it is possible to solve the equation on
+a GPU if the ARRAYFIRE libraries are installed and correctly linked.
 \ref METAINFERENCE can be activated using DOSCORE and the other relevant keywords.
 
 \par Examples
-in the following example the SAXS intensities are calculated using one bead per residue approximation.
-Form factors are selected depending on the pdb file indicated in the MOLINFO.
+in the following example the SAXS intensities are calculated using single-bead per residue approximation, with a
+SASA threshold of 1 square nanometer and a solvation term of 0.04. Each experimental intensity is divided by
+1.4002, which is the corresponding theoretical intensity value at q = 0. The form factors are selected according
+to the PDB file specified by TEMPLATE keyword.
 
 \plumedfile
 MOLINFO STRUCTURE=template_AA.pdb
@@ -122,7 +143,7 @@ QVALUE9=0.27 EXPINT9=0.0122775
 QVALUE10=0.30 EXPINT10=0.00880634
 ... SAXS
 
-PRINT ARG=(SAXS\.q-.*),(SAXS\.exp-.*) FILE=colvar STRIDE=1
+PRINT ARG=(SAXS\.q-.*),(SAXS\.exp-.*) FILE=saxsdata STRIDE=1
 
 \endplumedfile
 
@@ -133,34 +154,55 @@ PRINT ARG=(SAXS\.q-.*),(SAXS\.exp-.*) FILE=colvar STRIDE=1
 /*
 Calculates SANS intensity.
 
-SANS intensities are calculated for a set of scattering vectors using QVALUE keywords that are numbered starting
-from 1. Form factors are automatically assigned to atoms using the ATOMISTIC flag by reading a PDB file or, alternatively,
-a ONEBEAD implementation is available, but it is necessary use the MOLINFO instruction before the initialization of
-SANS directive. Regarding ONEBEAD, it is possible to take into account the solvation layer contribution to the
-SANS intensity by adding a correction term just for the solvent accessible residues: the form factor of amino
-acids that have a SASA (computed via LCPO algorithm) larger than a user-defined threshold are corrected according
-to a user-defined term. SASA stride calculation can be modified using SOLVATION_STRIDE, that by default is set to
-100 steps, while the surface cut-off can be modified with SASA_CUTOFF. In ONEBEAD implementation the deuteration of
-the solvent-exposed residues is chosen with a probability equal to the deuterium concentration in the buffer.
-The deuterated residues are updated with a stride equal to SOLVATION_STRIDE. The fraction of deuterated water
-can be set with DEUTER_CONC, the default value is 0.
-ONEBEAD requires an additional PDB file to perform mapping conversion, which must be provided via TEMPLATE keyword.
-This PDB file should only include the atoms for which the SANS intensity will be computed. For nucleic acids,
-the AMBER OL3 (RNA) and OL15 (DNA) naming is required. By default, the 5' terminus is considered capped with an hydroxyl
-moiety on C5'. If your structure contains a phosphate group at the 5' terminus, you should rename the nucleotide as a
-non-terminal one (e.g., change nucleotide name from DC5 to DC).
-
-PLEASE NOTE: at the moment, we DO NOT explicitly take into account deuterated residues in the ATOMISTIC representation,
-but we correct the solvent contribution via the DEUTER_CONC keyword.
-
-Experimental reference intensities can be added using the EXPINT keywords.
+SANS intensities are calculated for a set of scattering vectors using QVALUE keywords numbered from 1.
+Form factors are automatically assigned to atoms using the ATOMISTIC flag by reading a PDB file, by reading
+the scattering lengths with the PARAMETERS keyword from input or with the PARAMETERSFILE keyword or, alternatively,
+a ONEBEAD coarse-grained implementation is available.
+
+Both for ATOMISTIC and ONEBEAD the user must provide an all-atom PDB file via MOLINFO before the SANS instruction.
+
+ONEBEAD scheme consists in a single-bead per amino acid residue or three-bead for nucleic acid residue (one for
+the phosphate group, one for the pentose sugar, one for the nucleobase). PLUMED creates a virtual bead on which
+the SANS calculations are performed, centred on the COM of all atoms belonging to the bead. It is possible to
+account for the contribution of the solvation layer to the SAXS intensity by adding a correction term for the
+solvent accessible beads only: the form factors of the amino acids / phosphate groups / pentose sugars /
+nucleobases with a SASA (computed via LCPO algorithm) greater than a threshold are corrected according to an
+electron density term. Both the surface cut-off threshold and the electron density term can be set by the user
+with the SASA_CUTOFF and SOLVATION_CORRECTION keywords. Moreover, SASA stride calculation can be modified using
+SOLVATION_STRIDE, which is set to 10 steps by default. The deuteration of the solvent-exposed residues is chosen
+with a probability equal to the deuterium concentration in the buffer. The deuterated residues are updated with a
+stride equal to SOLVATION_STRIDE. The fraction of deuterated water can be set with DEUTER_CONC, the default value
+is 0.
+ONEBEAD requires an additional PDB file to perform mapping conversion, which must be provided via TEMPLATE
+keyword. This PDB file should only include the atoms for which the SANS intensity will be computed.
+The AMBER OL3 (RNA) and OL15 (DNA) naming is required for nucleic acids.
+Two additional bead types are available for DNA and RNA besides phosphate group, pentose sugar, and nucleobase:
+- 5'-end pentose sugar capped with an hydroxyl moiety at C5' (the residue name in the PDB must be followed by "5",
+e.g., DC5 or C5 for cytosine in DNA and RNA, respectively);
+- 3'-end pentose sugar capped with an hydroxyl moiety at C3' (the residue name in the PDB must be followed by "3",
+e.g., DC3 or C3 for cytosine in DNA and RNA, respectively).
+
+PLEASE NOTE: at the moment, we DO NOT explicitly take into account deuterated residues in the ATOMISTIC
+representation, but we correct the solvent contribution via the DEUTER_CONC keyword.
+
+Experimental reference intensities can be added using the EXPINT keywords. All these values must be normalised
+to the SANS intensity at q = 0. To facilitate this operation, the SCALE_EXPINT keyword can be used to provide
+the intensity at q = 0. Each EXPINT is divided by SCALE_EXPINT.
+The maximum QVALUE for ONEBEAD is set to 0.3 inverse angstroms.
+The solvent density, that by default is set to 0.334 electrons per cubic angstrom (bulk water), can be modified
+using the SOLVDENS keyword.
+
+The ABSOLUTE flag can be used in order to calculate intensities in the absolute scale. It is only available for
+the ATOMISTIC scheme and cannot be used with SCALE_EXPINT.
+
 By default SANS is calculated using Debye on CPU, by adding the GPU flag it is possible to solve the equation on a
 GPU if the ARRAYFIRE libraries are installed and correctly linked.
 \ref METAINFERENCE can be activated using DOSCORE and the other relevant keywords.
 
 \par Examples
-in the following example the SANS intensities are calculated using default scattering lengths with atom nuclei detected
-from the pdb file indicated in the MOLINFO. The fraction of deuterated water is set to 0.48.
+in the following example the SANS intensities are calculated at atomistic resolution. The form factors are assigned
+according to the PDB file specified in the MOLINFO. Each experimental intensity is divided by 1.4002, which is the
+corresponding theoretical intensity value at q = 0. The deuterated water fraction is set to 48%.
 
 \plumedfile
 MOLINFO STRUCTURE=template_AA.pdb
@@ -183,7 +225,7 @@ QVALUE9=0.27 EXPINT9=0.0122775
 QVALUE10=0.30 EXPINT10=0.00880634
 ... SANS
 
-PRINT ARG=(SANS\.q-.*),(SANS\.exp-.*) FILE=colvar STRIDE=1
+PRINT ARG=(SANS\.q-.*),(SANS\.exp-.*) FILE=sansdata STRIDE=1
 
 \endplumedfile
 
@@ -209,16 +251,27 @@ class SAXS :
          DG_3TE, DG_5TE, DG_TE3, DG_TE5, DT_BB1, DT_BB2, DT_BB3, DT_SC1, DT_SC2, DT_SC3, DT_3TE,
          DT_5TE, DT_TE3, DT_TE5, NMARTINI
        };
-  enum { TRP, TYR, PHE, HIS, HIP, ARG, LYS, CYS, ASP, GLU, ILE, LEU,
-         MET, ASN, PRO, GLN, SER, THR, VAL, ALA, GLY,
-         NUC_A, NUC_C, NUC_T, NUC_G, NUC_U, BB_DNA, BB_DNA_T, BB_RNA, BB_RNA_T, NONEBEAD
+  enum { TRP, TYR, PHE, HIS, HIP, ARG, LYS, CYS, ASP, GLU, ILE, LEU, MET, ASN, PRO, GLN, SER, THR, VAL, ALA, GLY,
+         BASE_A, BASE_C, BASE_T, BASE_G, BASE_U,
+         BB_DNA, BB_DNA_5, BB_DNA_3,
+         BB_RNA, BB_RNA_5, BB_RNA_3,
+         BB_PO2,
+         NONEBEAD
        };
+  struct SplineCoeffs {
+    double a;
+    double b;
+    double c;
+    double d;
+    double x;
+  };
   bool saxs;
+  bool absolute;
   bool pbc;
   bool serial;
   bool gpu;
   bool onebead;
-  std::string template_name;
+  bool resolution;
   bool isFirstStep;
   int  deviceid;
   unsigned nres;
@@ -232,7 +285,7 @@ class SAXS :
   std::vector<std::vector<double> > FF_value_mixed;
   std::vector<std::vector<double> > FF_value;
   std::vector<std::vector<float> >  FFf_value;
-  //SANS:
+  // SANS:
   std::vector<std::vector<double> > FF_value_vacuum_H;
   std::vector<std::vector<double> > FF_value_solv_H;
   std::vector<std::vector<double> > FF_value_mixed_H;
@@ -250,27 +303,35 @@ class SAXS :
   std::vector<double> Iq0_mix;
   double Iq0;
 
-  //SANS:
+  // SANS:
   std::vector<double> Iq0_vac_H;
   std::vector<double> Iq0_solv_H;
   std::vector<double> Iq0_mix_H;
   std::vector<double> Iq0_vac_D;
   std::vector<double> Iq0_mix_D;
+  unsigned int Nj;
+  std::vector<std::vector<double> > qj_list;
+  std::vector<std::vector<double> > Rij;
+  std::vector<double> sigma_res;
+
 
   void calculate_gpu(std::vector<Vector> &pos, std::vector<Vector> &deriv);
   void calculate_cpu(std::vector<Vector> &pos, std::vector<Vector> &deriv);
   void getMartiniFFparam(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter);
-  void getOnebeadparam(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac, std::vector<std::vector<long double> > &parameter_mix, std::vector<std::vector<long double> > &parameter_solv, std::vector<unsigned> residue_atom);
-  void getOnebeadMapping(const std::vector<AtomNumber> &atoms);
+  void getOnebeadparam(const PDB &pdb, const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac, std::vector<std::vector<long double> > &parameter_mix, std::vector<std::vector<long double> > &parameter_solv, std::vector<unsigned> residue_atom);
+  unsigned getOnebeadMapping(const PDB &pdb, const std::vector<AtomNumber> &atoms);
   double calculateAFF(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &FF_tmp, const double rho);
   std::map<std::string, std::vector<double> > setupLCPOparam();
   void readLCPOparam(const std::vector<std::vector<std::string> > &AtomResidueName, unsigned natoms);
   void calcNlist(std::vector<std::vector<int> > &Nlist);
   void sasa_calculate(std::vector<bool> &solv_res);
-  //SANS:
-  void getOnebeadparam_sansH(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_H, std::vector<std::vector<long double> > &parameter_mix_H, std::vector<std::vector<long double> > &parameter_solv_H);
-  void getOnebeadparam_sansD(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_D, std::vector<std::vector<long double> > &parameter_mix_D);
+  // SANS:
+  void getOnebeadparam_sansH(const PDB &pdb, const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_H, std::vector<std::vector<long double> > &parameter_mix_H, std::vector<std::vector<long double> > &parameter_solv_H);
+  void getOnebeadparam_sansD(const PDB &pdb, const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_D, std::vector<std::vector<long double> > &parameter_mix_D);
   double calculateAFFsans(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &FF_tmp, const double deuter_conc);
+  void resolution_function();
+  std::vector<SplineCoeffs> spline_coeffs(std::vector<double> &x, std::vector<double> &y);
+  inline double interpolation(std::vector<SplineCoeffs> &coeffs, double x);
 
 public:
   static void registerKeywords( Keywords& keys );
@@ -285,31 +346,36 @@ PLUMED_REGISTER_ACTION(SAXS,"SANS")
 void SAXS::registerKeywords(Keywords& keys) {
   componentsAreNotOptional(keys);
   MetainferenceBase::registerKeywords(keys);
-  keys.addFlag("NOPBC",false,"ignore the periodic boundary conditions when calculating distances");
+  keys.addFlag("NOPBC",false,"Ignore the periodic boundary conditions when calculating distances");
   keys.addFlag("SERIAL",false,"Perform the calculation in serial - for debug purpose");
   keys.add("compulsory","DEVICEID","-1","Identifier of the GPU to be used");
-  keys.addFlag("GPU",false,"calculate SAXS using ARRAYFIRE on an accelerator device");
-  keys.addFlag("ATOMISTIC",false,"calculate SAXS for an atomistic model");
-  keys.addFlag("MARTINI",false,"calculate SAXS for a Martini model");
+  keys.addFlag("GPU",false,"Calculate SAXS using ARRAYFIRE on an accelerator device");
+  keys.addFlag("ABSOLUTE",false,"Absolute intensity: the intensities for each q-value are not normalised for the intensity at q=0.");
+  keys.addFlag("ATOMISTIC",false,"Calculate SAXS for an atomistic model");
+  keys.addFlag("MARTINI",false,"Calculate SAXS for a Martini model");
   keys.addFlag("ONEBEAD",false,"calculate SAXS for a single bead model");
   keys.add("compulsory","TEMPLATE","template.pdb","A PDB file is required for ONEBEAD mapping");
   keys.add("atoms","ATOMS","The atoms to be included in the calculation, e.g. the whole protein");
   keys.add("numbered","QVALUE","Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, ...");
   keys.add("numbered","PARAMETERS","Used parameter Keywords like PARAMETERS1, PARAMETERS2. These are used to calculate the form factor for the \\f$i\\f$th atom/bead");
+  keys.add("optional","PARAMETERSFILE","Read the PARAMETERS from a file");
   keys.add("compulsory","DEUTER_CONC","0.","Fraction of deuterated solvent");
   keys.add("compulsory","SOLVDENS","0.334","Density of the solvent to be used for the correction of atomistic form factors");
-  keys.add("compulsory","SOLVATION_CORRECTION","0.0","Hydration layer electron density correction (ONEBEAD only)");
+  keys.add("compulsory","SOLVATION_CORRECTION","0.0","Solvation layer electron density correction (ONEBEAD only)");
   keys.add("compulsory","SASA_CUTOFF","1.0","SASA value to consider a residue as exposed to the solvent (ONEBEAD only)");
   keys.add("numbered","EXPINT","Add an experimental value for each q value");
-  keys.add("compulsory","SOLVATION_STRIDE","100","Number of steps between every new residues solvation estimation via LCPO (ONEBEAD only)");
+  keys.add("numbered","SIGMARES","Variance of Gaussian distribution describing the deviation in the scattering angle for each q value");
+  keys.add("compulsory","N","10","Number of points in the resolution function integral");
+  keys.add("compulsory","SOLVATION_STRIDE","10","Number of steps between every new residues solvation estimation via LCPO (ONEBEAD only)");
   keys.add("compulsory","SCALE_EXPINT","1.0","Scaling value for experimental data normalization");
-  keys.addOutputComponent("q","default","the # SAXS of q");
-  keys.addOutputComponent("exp","EXPINT","the # experimental intensity");
+  keys.addOutputComponent("q","default","The # SAXS of q");
+  keys.addOutputComponent("exp","EXPINT","The # experimental intensity");
 }
 
 SAXS::SAXS(const ActionOptions&ao):
   PLUMED_METAINF_INIT(ao),
   saxs(true),
+  absolute(false),
   pbc(true),
   serial(false),
   gpu(false),
@@ -364,12 +430,20 @@ SAXS::SAXS(const ActionOptions&ao):
   onebead=false;
   parseFlag("ONEBEAD",onebead);
   if(onebead) log.printf("  using ONEBEAD form factors\n");
+  bool fromfile=false;
+  std::string parametersfile;
+  parse("PARAMETERSFILE",parametersfile);
+  if (parametersfile.length() != 0) fromfile=true;
+  if(fromfile) log.printf("  will read form factors from file\n");
+  parseFlag("ABSOLUTE",absolute);
 
   if(martini&&atomistic) error("You cannot use MARTINI and ATOMISTIC at the same time");
   if(martini&&onebead) error("You cannot use MARTINI and ONEBEAD at the same time");
   if(onebead&&atomistic) error("You cannot use ONEBEAD and ATOMISTIC at the same time");
   if((martini)&&(!saxs)) error("MARTINI cannot be used with SANS");
-  if((!atomistic)&&(!martini)&&(!onebead)&&(!saxs)) error("External PARAMETERS cannot be used with SANS");
+  if((fromfile)&&((atomistic)||(martini)||(onebead))) {
+    error("You cannot read parameters from file and use ATOMISTIC/MARTINI/ONEBEAD");
+  }
 
   unsigned ntarget=0;
   for(unsigned i=0;; ++i) {
@@ -395,13 +469,16 @@ SAXS::SAXS(const ActionOptions&ao):
   double scale_expint=1.;
   parse("SCALE_EXPINT",scale_expint);
 
+  if((!atomistic&&absolute)||(absolute&&scale_expint!=1)) error("ABSOLUTE can be used only combined with ATOMISTIC without SCALE_EXPINT");
+  if(atomistic) log.printf("  Scale for intensities: %s\n", absolute ? "absolute" : "normalised");
+
   double correction = 0.00;
   parse("SOLVATION_CORRECTION", correction);
   rho_corr=rho-correction;
   if(onebead) log.printf("  Solvation density contribution: %lf\n", correction);
-  if((atomistic||martini)&&(rho_corr!=rho)) log.printf("  Solvation density contribution is taken into account in ONEBEAD only\n");
+  if((atomistic||martini||fromfile)&&(rho_corr!=rho)) log.printf("  Solvation density contribution is taken into account in ONEBEAD only\n");
 
-  solv_stride = 100;
+  solv_stride = 10;
   parse("SOLVATION_STRIDE", solv_stride);
   if(solv_stride < 1.) error("SOLVATION_STRIDE must be greater than 0");
   if(onebead&&(rho_corr!=rho)) log.printf("  SASA calculation stride: %u\n", solv_stride);
@@ -412,23 +489,27 @@ SAXS::SAXS(const ActionOptions&ao):
 
   deuter_conc = 0.;
   parse("DEUTER_CONC", deuter_conc);
+  if ((deuter_conc)&&(fromfile)) error("DEUTER_CONC cannot be used with PARAMETERSFILE");
   if(deuter_conc < 0. || deuter_conc > 1.) error("DEUTER_CONC must be in 0-1 range");
   if ((atomistic||onebead)&&(!saxs)) log.printf("  Solvent deuterium fraction: %lf/1.000000\n", deuter_conc);
 
+  PDB pdb;
   if(onebead) {
+    std::string template_name;
     parse("TEMPLATE",template_name);
     log.printf("  Template for ONEBEAD mapping conversion: %s\n", template_name.c_str());
+    if( !pdb.read(template_name,plumed.getAtoms().usingNaturalUnits(),1.) ) plumed_merror("missing input file " + template_name);
   }
 
-  // Here we perform the preliminary mapping for onebead representation
+  // preliminary mapping for onebead representation
   if(onebead) {
     LCPOparam.resize(size);
-    getOnebeadMapping(atoms);
+    nres = getOnebeadMapping(pdb, atoms);
     if(saxs) {
       Iq0_vac.resize(nres);
       Iq0_solv.resize(nres);
       Iq0_mix.resize(nres);
-    } else { //SANS
+    } else { // SANS
       Iq0_vac_H.resize(nres);
       Iq0_solv_H.resize(nres);
       Iq0_mix_H.resize(nres);
@@ -445,8 +526,7 @@ SAXS::SAXS(const ActionOptions&ao):
   std::vector<std::vector<long double> > FF_tmp_vac;
   std::vector<std::vector<long double> > FF_tmp_mix;
   std::vector<std::vector<long double> > FF_tmp_solv;
-  std::vector<std::vector<long double> > parameter;
-  //SANS
+  // SANS
   std::vector<std::vector<long double> > FF_tmp_vac_H;
   std::vector<std::vector<long double> > FF_tmp_mix_H;
   std::vector<std::vector<long double> > FF_tmp_solv_H;
@@ -455,36 +535,119 @@ SAXS::SAXS(const ActionOptions&ao):
   std::vector<std::vector<long double> > parameter_H;
   std::vector<std::vector<long double> > parameter_D;
 
-  if(!atomistic&&!martini&&!onebead) {
-    //read in parameter std::vector
-    parameter.resize(size);
-    ntarget=0;
-    for(unsigned i=0; i<size; ++i) {
-      if( !parseNumberedVector( "PARAMETERS", i+1, parameter[i]) ) break;
-      ntarget++;
+  if(!atomistic&&!martini&&!onebead&&!fromfile) { // read PARAMETERS from PLUMED file
+    if (saxs) {
+      // read in parameter std::vector
+      std::vector<std::vector<long double> > parameter;
+      parameter.resize(size);
+      ntarget=0;
+      for(unsigned i=0; i<size; ++i) {
+        if( !parseNumberedVector( "PARAMETERS", i+1, parameter[i]) ) break;
+        ntarget++;
+      }
+      if( ntarget!=size ) error("found wrong number of parameter std::vectors");
+      FF_tmp.resize(numq,std::vector<long double>(size));
+      for(unsigned i=0; i<size; ++i) {
+        atoi[i]=i;
+        for(unsigned k=0; k<numq; ++k) {
+          for(unsigned j=0; j<parameter[i].size(); ++j) {
+            FF_tmp[k][i]+= parameter[i][j]*std::pow(static_cast<long double>(q_list[k]),j);
+          }
+        }
+      }
+      for(unsigned i=0; i<size; ++i) Iq0+=parameter[i][0];
+      Iq0 *= Iq0;
     }
-    if( ntarget!=size ) error("found wrong number of parameter std::vectors");
-    FF_tmp.resize(numq,std::vector<long double>(size));
-    for(unsigned i=0; i<size; ++i) {
-      atoi[i]=i;
-      for(unsigned k=0; k<numq; ++k) {
-        for(unsigned j=0; j<parameter[i].size(); ++j) {
-          FF_tmp[k][i]+= parameter[i][j]*std::pow(static_cast<long double>(q_list[k]),j);
+    else { // SANS
+      std::vector<long double> parameter;
+      parameter.resize(size);
+      ntarget=0;
+      for(unsigned i=0; i<size; ++i) {
+        if( !parseNumbered( "PARAMETERS", i+1, parameter[i]) ) break;
+        ntarget++;
+      }
+      if( ntarget!=size ) error("found wrong number of parameter std::vectors");
+      FF_tmp.resize(numq,std::vector<long double>(size));
+      for(unsigned i=0; i<size; ++i) {
+        atoi[i]=i;
+        for(unsigned k=0; k<numq; ++k) {
+          FF_tmp[k][i]+= parameter[i];
         }
       }
+      for(unsigned i=0; i<size; ++i) Iq0+=parameter[i];
+      Iq0 *= Iq0;
+    }
+  } else if (fromfile) { // read PARAMETERS from user-provided file
+    log.printf("  Reading PARAMETERS from file: %s\n", parametersfile.c_str());
+    if (saxs) {
+      FF_tmp.resize(numq,std::vector<long double>(size));
+      std::vector<std::vector<long double> > parameter;
+      parameter.resize(size);
+
+      IFile ifile;
+      ifile.open(parametersfile);
+      std::string line;
+
+      ntarget=0;
+      while(ifile.getline(line)) {
+        Tools::ltrim(line);
+        Tools::trimComments(line);
+        if (line.empty()) continue;
+        if (ntarget > size) error("PARAMETERSFILE has more PARAMETERS than there are scattering centers");
+        std::string num; Tools::convert(ntarget+1,num);
+        std::vector<std::string> lineread{line};
+        if (!Tools::parseVector(lineread, "PARAMETERS"+num, parameter[ntarget], -1)) error("Missing PARAMETERS or PARAMETERS not sorted");
+        ntarget++;
+      }
+      if( ntarget!=size ) error("found wrong number of PARAMETERS in file");
+
+      for(unsigned i=0; i<size; ++i) {
+        atoi[i]=i;
+        for(unsigned k=0; k<numq; ++k) {
+          for(unsigned j=0; j<parameter[i].size(); ++j) {
+            FF_tmp[k][i]+= parameter[i][j]*std::pow(static_cast<long double>(q_list[k]),j);
+          }
+        }
+      }
+      for(unsigned i=0; i<size; ++i) Iq0+=parameter[i][0];
+      Iq0 *= Iq0;
+    } else { // SANS
+      FF_tmp.resize(numq,std::vector<long double>(size));
+
+      IFile ifile;
+      ifile.open(parametersfile);
+      std::string line;
+
+      ntarget=0;
+      while(ifile.getline(line)) {
+        Tools::ltrim(line);
+        Tools::trimComments(line);
+        if (line.empty()) continue;
+        if (ntarget > size) error("PARAMETERSFILE has more PARAMETERS than there are scattering centers");
+        std::string num; Tools::convert(ntarget+1,num);
+        std::vector<std::string> lineread{line};
+        long double scatlen;
+        atoi[ntarget]=ntarget;
+        if (!Tools::parse(lineread, "PARAMETERS"+num, scatlen, -1)) error("Missing PARAMETERS or PARAMETERS not sorted");
+        for(unsigned k=0; k<numq; ++k) {
+          FF_tmp[k][ntarget] = scatlen;
+        }
+        ntarget++;
+      }
+      if( ntarget!=size ) error("found wrong number of PARAMETERS in file");
+      for(unsigned i=0; i<size; ++i) Iq0+=FF_tmp[0][i];
+      Iq0 *= Iq0;
     }
-    for(unsigned i=0; i<size; ++i) Iq0+=parameter[i][0];
-    Iq0 *= Iq0;
   } else if(onebead) {
     if(saxs) {
-      //read in parameter std::vector
+      // read built-in ONEBEAD parameters
       FF_tmp_vac.resize(numq,std::vector<long double>(NONEBEAD));
       FF_tmp_mix.resize(numq,std::vector<long double>(NONEBEAD));
       FF_tmp_solv.resize(numq,std::vector<long double>(NONEBEAD));
       std::vector<std::vector<long double> > parameter_vac(NONEBEAD);
       std::vector<std::vector<long double> > parameter_mix(NONEBEAD);
       std::vector<std::vector<long double> > parameter_solv(NONEBEAD);
-      getOnebeadparam(atoms, parameter_vac, parameter_mix, parameter_solv,residue_atom);
+      getOnebeadparam(pdb, atoms, parameter_vac, parameter_mix, parameter_solv,residue_atom);
       for(unsigned i=0; i<NONEBEAD; ++i) {
         for(unsigned k=0; k<numq; ++k) {
           for(unsigned j=0; j<parameter_vac[i].size(); ++j) {
@@ -503,8 +666,8 @@ SAXS::SAXS(const ActionOptions&ao):
         Iq0_mix[i]=parameter_mix[atoi[i]][0];
         Iq0_solv[i]=parameter_solv[atoi[i]][0];
       }
-    } else { //SANS
-      //read in parameter std::vector
+    } else { // SANS
+      // read built-in ONEBEAD parameters
       FF_tmp_vac_H.resize(numq,std::vector<long double>(NONEBEAD));
       FF_tmp_mix_H.resize(numq,std::vector<long double>(NONEBEAD));
       FF_tmp_solv_H.resize(numq,std::vector<long double>(NONEBEAD));
@@ -515,11 +678,11 @@ SAXS::SAXS(const ActionOptions&ao):
       std::vector<std::vector<long double> > parameter_solv_H(NONEBEAD);
       std::vector<std::vector<long double> > parameter_vac_D(NONEBEAD);
       std::vector<std::vector<long double> > parameter_mix_D(NONEBEAD);
-      getOnebeadparam_sansH(atoms, parameter_vac_H, parameter_mix_H, parameter_solv_H);
-      getOnebeadparam_sansD(atoms, parameter_vac_D, parameter_mix_D);
+      getOnebeadparam_sansH(pdb, atoms, parameter_vac_H, parameter_mix_H, parameter_solv_H);
+      getOnebeadparam_sansD(pdb, atoms, parameter_vac_D, parameter_mix_D);
       for(unsigned i=0; i<NONEBEAD; ++i) {
         for(unsigned k=0; k<numq; ++k) {
-          for(unsigned j=0; j<parameter_vac_H[i].size(); ++j) { //same number of parameters
+          for(unsigned j=0; j<parameter_vac_H[i].size(); ++j) { // same number of parameters
             FF_tmp_vac_H[k][i]+= parameter_vac_H[i][j]*std::pow(static_cast<long double>(q_list[k]),j);
             FF_tmp_vac_D[k][i]+= parameter_vac_D[i][j]*std::pow(static_cast<long double>(q_list[k]),j);
           }
@@ -541,8 +704,9 @@ SAXS::SAXS(const ActionOptions&ao):
       }
     }
   } else if(martini) {
-    //read in parameter std::vector
+    // read built-in MARTINI parameters
     FF_tmp.resize(numq,std::vector<long double>(NMARTINI));
+    std::vector<std::vector<long double> > parameter;
     parameter.resize(NMARTINI);
     getMartiniFFparam(atoms, parameter);
     for(unsigned i=0; i<NMARTINI; ++i) {
@@ -574,6 +738,23 @@ SAXS::SAXS(const ActionOptions&ao):
   if(ntarget==numq) exp=true;
   if(getDoScore()&&!exp) error("with DOSCORE you need to set the EXPINT values");
 
+  sigma_res.resize( numq );
+  resolution=false;
+  ntarget=0;
+  for(unsigned i=0; i<numq; ++i) {
+    if( !parseNumbered( "SIGMARES", i+1, sigma_res[i] ) ) break;
+    ntarget++;
+  }
+  if(ntarget!=numq && ntarget!=0) error("found wrong number of SIGMARES values");
+  if(ntarget==numq) resolution=true;
+
+  if(gpu && resolution) error("Resolution function is not supported in GPUs");
+
+  Nj = 10;
+  parse("N", Nj);
+  if (Nj < 2) error("N should be larger than 1");
+  if (resolution) log.printf("  Resolution function with N: %d\n", Nj);
+
   if(!gpu) {
     FF_rank.resize(numq);
     unsigned n_atom_types;
@@ -605,7 +786,7 @@ SAXS::SAXS(const ActionOptions&ao):
             FF_value_mixed[i][k] = static_cast<double>(FF_tmp_mix[k][i]);
             FF_value_solv[i][k] = static_cast<double>(FF_tmp_solv[k][i]);
           }
-        } else { //SANS
+        } else { // SANS
           for(unsigned i=0; i<n_atom_types; ++i) {
             FF_value_vacuum_H[i][k] = static_cast<double>(FF_tmp_vac_H[k][i]);
             FF_value_mixed_H[i][k] = static_cast<double>(FF_tmp_mix_H[k][i]);
@@ -625,7 +806,7 @@ SAXS::SAXS(const ActionOptions&ao):
         FF_value_vacuum.resize(n_atom_types,std::vector<double>(numq));
         FF_value_solv.resize(n_atom_types,std::vector<double>(numq));
         FF_value_mixed.resize(n_atom_types,std::vector<double>(numq));
-      } else { //SANS
+      } else { // SANS
         FF_value_vacuum_H.resize(n_atom_types,std::vector<double>(numq));
         FF_value_solv_H.resize(n_atom_types,std::vector<double>(numq));
         FF_value_mixed_H.resize(n_atom_types,std::vector<double>(numq));
@@ -647,7 +828,7 @@ SAXS::SAXS(const ActionOptions&ao):
             FF_value_mixed[i][k] = static_cast<double>(FF_tmp_mix[k][i]);
             FF_value_solv[i][k] = static_cast<double>(FF_tmp_solv[k][i]);
           }
-        } else { //SANS
+        } else { // SANS
           for(unsigned i=0; i<n_atom_types; ++i) {
             FF_value_vacuum_H[i][k] = static_cast<double>(FF_tmp_vac_H[k][i]);
             FF_value_mixed_H[i][k] = static_cast<double>(FF_tmp_mix_H[k][i]);
@@ -692,16 +873,29 @@ SAXS::SAXS(const ActionOptions&ao):
 
   // convert units to nm^-1
   for(unsigned i=0; i<numq; ++i) {
-    q_list[i]=q_list[i]*10.0;    //factor 10 to convert from A^-1 to nm^-1
+    q_list[i]=q_list[i]*10.0;    // factor 10 to convert from A^-1 to nm^-1
+    if (resolution) sigma_res[i]=sigma_res[i]*10.0;
+  }
+
+  // compute resolution function after converting units
+  if (resolution) {
+    qj_list.resize(numq, std::vector<double>(Nj));
+    Rij.resize(numq, std::vector<double>(Nj));
+    // compute Rij and qj_list
+    resolution_function();
   }
+
   log<<"  Bibliography ";
   if(martini) {
-    log<<plumed.cite("Niebling, Björling, Westenhoff, J Appl Crystallogr 47, 1190–1198 (2014).");
-    log<<plumed.cite("Paissoni, Jussupow, Camilloni, J Appl Crystallogr 52, 394-402 (2019).");
+    log<<plumed.cite("Niebling, Björling, Westenhoff, J Appl Crystallogr 47, 1190–1198 (2014)");
+    log<<plumed.cite("Paissoni, Jussupow, Camilloni, J Appl Crystallogr 52, 394-402 (2019)");
   }
   if(atomistic) {
-    log<<plumed.cite("Fraser, MacRae, Suzuki, J. Appl. Crystallogr., 11, 693–694 (1978).");
-    log<<plumed.cite("Brown, Fox, Maslen, O'Keefe, Willis, International Tables for Crystallography C, 554–595 (International Union of Crystallography, 2006).");
+    log<<plumed.cite("Fraser, MacRae, Suzuki, J. Appl. Crystallogr., 11, 693–694 (1978)");
+    log<<plumed.cite("Brown, Fox, Maslen, O'Keefe, Willis, International Tables for Crystallography C, 554–595 (International Union of Crystallography, 2006)");
+  }
+  if(resolution) {
+    log<<plumed.cite("Pedersen, Posselt, Mortensen, J. Appl. Crystallogr., 23, 321–333 (1990)");
   }
 
   log<< plumed.cite("Bonomi, Camilloni, Bioinformatics, 33, 3999 (2017)");
@@ -717,7 +911,7 @@ SAXS::SAXS(const ActionOptions&ao):
   checkRead();
 }
 
-//calculates SASA neighbor list
+// calculates SASA neighbor list
 void SAXS::calcNlist(std::vector<std::vector<int> > &Nlist)
 {
   unsigned natoms = getNumberOfAtoms();
@@ -738,16 +932,19 @@ void SAXS::calcNlist(std::vector<std::vector<int> > &Nlist)
 
 }
 
-//calculates SASA according to LCPO algorithm
-void SAXS::sasa_calculate(std::vector<bool> &solv_res)
-{
+// calculates SASA according to LCPO algorithm
+void SAXS::sasa_calculate(std::vector<bool> &solv_res) {
   unsigned natoms = getNumberOfAtoms();
   std::vector<std::vector<int> > Nlist(natoms);
   calcNlist(Nlist);
   std::vector<double> sasares(nres, 0.);
-  for(unsigned i = 0; i < natoms; ++i) {
-    if(LCPOparam[i].size()>1) {
-      if(LCPOparam[i][1]>0.0) {
+
+  #pragma omp parallel num_threads(OpenMP::getNumThreads())
+  {
+    std::vector<double> private_sasares(nres, 0.);
+    #pragma omp for
+    for (unsigned i = 0; i < natoms; ++i) {
+      if (LCPOparam[i].size() > 1 && LCPOparam[i][1] > 0.0) {
         double Aij = 0.0;
         double Aijk = 0.0;
         double Ajk = 0.0;
@@ -771,13 +968,19 @@ void SAXS::sasa_calculate(std::vector<bool> &solv_res)
           Ajk += Ajkt;
         }
         double sasai = (LCPOparam[i][1]*S1+LCPOparam[i][2]*Aij+LCPOparam[i][3]*Ajk+LCPOparam[i][4]*Aijk);
-        if (sasai > 0 ) {
-          sasares[residue_atom[i]] += sasai/100.;
+        if (sasai > 0) {
+          private_sasares[residue_atom[i]] += sasai / 100.0;
         }
       }
     }
+    #pragma omp critical
+    { // combining private_sasares into sasares
+      for (unsigned i = 0; i < nres; ++i) {
+        sasares[i] += private_sasares[i];
+      }
+    }
   }
-  for(unsigned i=0; i<nres; ++i) {
+  for(unsigned i=0; i<nres; ++i) { // updating solv_res based on sasares
     if(sasares[i]>sasa_cutoff) solv_res[i] = 1;
     else solv_res[i] = 0;
   }
@@ -958,6 +1161,62 @@ void SAXS::calculate_cpu(std::vector<Vector> &pos, std::vector<Vector> &deriv)
     comm.Sum(&sum[0], numq);
   }
 
+  if (resolution) {
+    // get spline for scatering curve
+    std::vector<SplineCoeffs> scatt_coeffs = spline_coeffs(q_list, sum);
+
+    // get spline for the derivatives
+    // copy the deriv to a new vector and zero deriv
+    std::vector<Vector> old_deriv(deriv);
+    memset(&deriv[0][0], 0.0, deriv.size() * sizeof deriv[0]);
+
+    unsigned nt=OpenMP::getNumThreads();
+    for (unsigned i=rank; i<size; i+=stride) {
+      std::vector<double> deriv_i_x(numq);
+      std::vector<double> deriv_i_y(numq);
+      std::vector<double> deriv_i_z(numq);
+
+      std::vector<SplineCoeffs> deriv_coeffs_x;
+      std::vector<SplineCoeffs> deriv_coeffs_y;
+      std::vector<SplineCoeffs> deriv_coeffs_z;
+      for (unsigned k=0; k<numq; k++) {
+        unsigned kdx = k*size;
+        deriv_i_x[k] = old_deriv[kdx+i][0];
+        deriv_i_y[k] = old_deriv[kdx+i][1];
+        deriv_i_z[k] = old_deriv[kdx+i][2];
+      }
+      deriv_coeffs_x = spline_coeffs(q_list, deriv_i_x);
+      deriv_coeffs_y = spline_coeffs(q_list, deriv_i_y);
+      deriv_coeffs_z = spline_coeffs(q_list, deriv_i_z);
+
+      // compute derivative with the smearing using the resolution function
+      #pragma omp parallel for num_threads(nt)
+      for (unsigned k=0; k<numq; k++) {
+        unsigned kdx = k*size;
+        double dq = qj_list[k][1] - qj_list[k][0];
+        for (unsigned j=0; j<Nj; j++) {
+          deriv[kdx+i][0] += Rij[k][j] * interpolation(deriv_coeffs_x, qj_list[k][j]) * dq;
+          deriv[kdx+i][1] += Rij[k][j] * interpolation(deriv_coeffs_y, qj_list[k][j]) * dq;
+          deriv[kdx+i][2] += Rij[k][j] * interpolation(deriv_coeffs_z, qj_list[k][j]) * dq;
+        }
+      }
+    }
+
+    if(!serial) {
+      comm.Sum(&deriv[0][0], 3*deriv.size());
+    }
+
+    // compute the smeared spectra using the resolution function
+    #pragma omp parallel for num_threads(nt)
+    for (unsigned i=0; i<numq; i++) {
+      sum[i] = 0.;
+      double dq = qj_list[i][1] - qj_list[i][0];
+      for (unsigned j=0; j<Nj; j++) {
+        sum[i] += Rij[i][j] * interpolation(scatt_coeffs, qj_list[i][j]) * dq;
+      }
+    }
+  }
+
   for (unsigned k=0; k<numq; ++k) {
     sum[k]+=FF_rank[k];
     std::string num; Tools::convert(k,num);
@@ -984,22 +1243,21 @@ void SAXS::calculate()
 
   std::vector<Vector> beads_pos(beads_size);
   if(onebead) {
-    // mapping
-    unsigned atom_id = 0;
-    for(unsigned i=0; i<nres; ++i) {
-      /* calculate center and derivatives */
+    for(unsigned resid=0; resid<nres; resid++) {
       double sum_mass = 0.;
       Vector sum_pos = Vector(0,0,0);
-      for(unsigned j=0; j<atoms_per_bead[i]; ++j) {
-        aa_deriv[atom_id] = Vector(atoms_masses[atom_id],atoms_masses[atom_id],atoms_masses[atom_id]);
-        sum_pos += atoms_masses[atom_id] * getPosition(atom_id); // getPosition(first_atom+atom_id)
-        sum_mass += atoms_masses[atom_id];
-        // atom_id is updated to stay in sync with masses vector
-        atom_id++;
+      for(unsigned atom_id=0; atom_id<size; atom_id++) {
+        if(residue_atom[atom_id] == resid) {
+          aa_deriv[atom_id] = Vector(atoms_masses[atom_id],atoms_masses[atom_id],atoms_masses[atom_id]);
+          sum_pos += atoms_masses[atom_id] * getPosition(atom_id); // getPosition(first_atom+atom_id)
+          sum_mass += atoms_masses[atom_id];
+        }
       }
-      beads_pos[i] = sum_pos/sum_mass;
-      for(unsigned j=atom_id-atoms_per_bead[i]; j<atom_id; ++j) {
-        aa_deriv[j] /= sum_mass;
+      beads_pos[resid] = sum_pos/sum_mass;
+      for(unsigned atom_id=0; atom_id<size; atom_id++) {
+        if(residue_atom[atom_id] == resid) {
+          aa_deriv[atom_id] /= sum_mass;
+        }
       }
     }
     // SASA
@@ -1043,7 +1301,7 @@ void SAXS::calculate()
           }
         }
       }
-    } else { //SANS
+    } else { // SANS
       std::vector<bool> deut_res(nres, 0);
       double solv_sc_length = 0.1*(0.580 + 2.*((1. - deuter_conc) * (-0.374) + deuter_conc * 0.667)); // per water electron (10 electrons)
       double rho_sans = rho * solv_sc_length;
@@ -1183,76 +1441,32 @@ void SAXS::update() {
   if(getWstride()>0&& (getStep()%getWstride()==0 || getCPT()) ) writeStatus();
 }
 
-void SAXS::getOnebeadMapping(const std::vector<AtomNumber> &atoms) {
-  // Here we read the chain information
-  PDB pdb;
-  if( !pdb.read(template_name,plumed.getAtoms().usingNaturalUnits(),1.) ) plumed_merror("missing input file " + template_name);
+unsigned SAXS::getOnebeadMapping(const PDB &pdb, const std::vector<AtomNumber> &atoms) {
   std::vector<std::string> chains; pdb.getChainNames( chains );
-  std::vector<bool> isprotein_chain(chains.size(),0);
-  std::vector<unsigned> res_per_chain(chains.size(),0);
-  std::vector<unsigned> cumulative_res_per_chain(chains.size()+1,0); // to have a mock chain N+1
-  std::vector<AtomNumber> chain_start(chains.size()+1); // to have a mock chain N+1
-
-  for (unsigned i=0; i<chains.size(); ++i) {
-    unsigned start,end;
-    AtomNumber astart,aend;
-    std::string errmsg;
-    pdb.getResidueRange( chains[i], start, end, errmsg );
-    res_per_chain[i]=end-start+1;
-    for (unsigned j=0; j<=i; ++j) {
-      pdb.getAtomRange( chains[j], astart, aend, errmsg );
-      std::string Rname = pdb.getResidueName(astart);
-      Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
-      if(MolDataClass::allowedResidue("dna",Rname)||MolDataClass::allowedResidue("rna",Rname)) {
-        cumulative_res_per_chain[i+1] += 2*res_per_chain[j];
-        isprotein_chain[j]=0;
-      } else {
-        cumulative_res_per_chain[i+1] += res_per_chain[j];
-        isprotein_chain[j]=1;
-      }
-    }
-    pdb.getAtomRange( chains[i], astart, aend, errmsg );
-    chain_start[i] = astart;
-    chain_start[i+1].setIndex(aend.index()+1);
-  }
+  std::vector<std::vector<std::string> > AtomResidueName;
 
-  nres = cumulative_res_per_chain[chains.size()];
-  atoms_per_bead.resize(nres);
   atoms_masses.resize(atoms.size());
   residue_atom.resize(atoms.size());
-  auto* moldat=plumed.getActionSet().selectLatest<GenericMolInfo*>(this);
-  std::vector<std::vector<std::string> > AtomResidueName;
-  if( moldat ) {
-    for (unsigned ch_id=0; ch_id<chains.size(); ++ch_id) {
-      unsigned first_res = moldat->getResidueNumber(chain_start[ch_id]);
-      AtomResidueName.resize(2);
-      log.printf("  ONEBEAD residue mapping on %u residues for chain ID %d\n", res_per_chain[ch_id], ch_id);
-      for(unsigned i=chain_start[ch_id].index(); i<chain_start[ch_id+1].index(); ++i) {
-        std::string Aname = moldat->getAtomName(atoms[i]);
-        std::string Rname = moldat->getResidueName(atoms[i]);
-        Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
+
+  // cycle over chains
+  for(unsigned i=0; i<chains.size(); ++i) {
+    unsigned start, end;
+    std::string errmsg;
+    pdb.getResidueRange(chains[i], start, end, errmsg);
+    AtomResidueName.resize(2);
+    // cycle over residues
+    for(unsigned res=start; res<=end; res++) {
+      std::string Rname = pdb.getResidueName(res, chains[i]);
+      Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
+      std::vector<AtomNumber> res_atoms = pdb.getAtomsInResidue(res, chains[i]);
+      unsigned first_time=1;
+      std::vector<std::vector<unsigned> > tmp_residue_atom; tmp_residue_atom.resize(3);
+      // cycle over atoms
+      for(unsigned a=0; a<res_atoms.size(); a++) {
+        // operations shared among all beads
+        std::string Aname=pdb.getAtomName(res_atoms[a]);
         AtomResidueName[0].push_back(Aname);
         AtomResidueName[1].push_back(Rname);
-        if(isprotein_chain[ch_id]) {
-          atoms_per_bead[moldat->getResidueNumber(atoms[i])-first_res+cumulative_res_per_chain[ch_id]]++;
-          residue_atom[i] = moldat->getResidueNumber(atoms[i])-first_res+cumulative_res_per_chain[ch_id];
-        }
-        else {
-          //check for backbone and sidechain in nucleic acids
-          if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-              Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-              Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-              Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-              Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-              Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-            atoms_per_bead[(moldat->getResidueNumber(atoms[i])-first_res)*2 + cumulative_res_per_chain[ch_id]]++;
-            residue_atom[i] = (moldat->getResidueNumber(atoms[i])-first_res)*2 + cumulative_res_per_chain[ch_id];
-          }
-          else {
-            atoms_per_bead[(moldat->getResidueNumber(atoms[i])-first_res)*2 + 1 + cumulative_res_per_chain[ch_id]]++;
-            residue_atom[i] = (moldat->getResidueNumber(atoms[i])-first_res)*2 + 1 +cumulative_res_per_chain[ch_id];
-          }
-        }
         char type;
         char first = Aname.at(0);
         // We assume that element symbol is first letter, if not a number
@@ -1262,21 +1476,65 @@ void SAXS::getOnebeadMapping(const std::vector<AtomNumber> &atoms) {
         } else {
           type = Aname.at(1);
         }
-        if (type == 'H') atoms_masses[i] = 1.008;
-        else if (type == 'C') atoms_masses[i] = 12.011;
-        else if (type == 'N') atoms_masses[i] = 14.007;
-        else if (type == 'O') atoms_masses[i] = 15.999;
-        else if (type == 'S') atoms_masses[i] = 32.065;
-        else if (type == 'P') atoms_masses[i] = 30.974;
+        if (type == 'H') atoms_masses[res_atoms[a].index()] = 1.008;
+        else if(type == 'C') atoms_masses[res_atoms[a].index()] = 12.011;
+        else if(type == 'N') atoms_masses[res_atoms[a].index()] = 14.007;
+        else if(type == 'O') atoms_masses[res_atoms[a].index()] = 15.999;
+        else if(type == 'S') atoms_masses[res_atoms[a].index()] = 32.065;
+        else if(type == 'P') atoms_masses[res_atoms[a].index()] = 30.974;
         else {
           error("Unknown element in mass extraction\n");
         }
+        if(pdb.allowedResidue("protein",Rname)) {
+          if(first_time) {
+            atoms_per_bead.push_back(res_atoms.size());
+            first_time = 0;
+          }
+          residue_atom[res_atoms[a].index()] = atoms_per_bead.size()-1;
+        } else {
+          // check for nucleic acids
+          // Pentose bead
+          if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  || Aname=="O3'"  ||
+              Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  || Aname=="C1'"  || Aname=="H5'"  ||
+              Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  || Aname=="H2'"  || Aname=="H2''" ||
+              Aname=="H2'2" || Aname=="H1'"  || Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" ||
+              Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T"  ||
+              Aname=="H3T" ) {
+            tmp_residue_atom[0].push_back(res_atoms[a].index());
+          }
+          // Nucleobase bead
+          else if(Aname=="N1"  || Aname=="N2"  || Aname=="N3"  || Aname=="N4"  || Aname=="N6"  ||
+                  Aname=="N7"  || Aname=="N9"  || Aname=="C2"  || Aname=="C4"  || Aname=="C5"  ||
+                  Aname=="C6"  || Aname=="C7"  || Aname=="C8"  || Aname=="O2"  || Aname=="O4"  ||
+                  Aname=="O6"  || Aname=="H1"  || Aname=="H2"  || Aname=="H3"  || Aname=="H5"  ||
+                  Aname=="H6"  || Aname=="H8"  || Aname=="H21" || Aname=="H22" || Aname=="H41" ||
+                  Aname=="H42" || Aname=="H61" || Aname=="H62" || Aname=="H71" || Aname=="H72" ||
+                  Aname=="H73" ) {
+            tmp_residue_atom[1].push_back(res_atoms[a].index());
+          }
+          // PO2 bead
+          else if(Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" || Aname=="O1P" ||
+                  Aname=="O2P" || Aname=="O3P" ) {
+            tmp_residue_atom[2].push_back(res_atoms[a].index());
+          }
+          // error
+          else error("Atom name "+Aname+" cannot be indexed to any bead. Check the PDB.");
+        }
+      }
+      if(!pdb.allowedResidue("protein",Rname)) {
+        atoms_per_bead.push_back(tmp_residue_atom[0].size());
+        for(unsigned tmp_i=0; tmp_i<tmp_residue_atom[0].size(); tmp_i++) residue_atom[tmp_residue_atom[0][tmp_i]]=atoms_per_bead.size()-1;
+        atoms_per_bead.push_back(tmp_residue_atom[1].size());
+        for(unsigned tmp_i=0; tmp_i<tmp_residue_atom[1].size(); tmp_i++) residue_atom[tmp_residue_atom[1][tmp_i]]=atoms_per_bead.size()-1;
+        if(tmp_residue_atom[2].size()>0) {
+          atoms_per_bead.push_back(tmp_residue_atom[2].size());
+          for(unsigned tmp_i=0; tmp_i<tmp_residue_atom[2].size(); tmp_i++) residue_atom[tmp_residue_atom[2][tmp_i]]=atoms_per_bead.size()-1;
+        }
       }
     }
-    readLCPOparam(AtomResidueName, atoms.size());
-  } else {
-    error("MOLINFO DATA not found\n");
   }
+  readLCPOparam(AtomResidueName, atoms.size());
+  return atoms_per_bead.size();
 }
 
 void SAXS::getMartiniFFparam(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter)
@@ -2679,7 +2937,7 @@ void SAXS::getMartiniFFparam(const std::vector<AtomNumber> &atoms, std::vector<s
   }
 }
 
-void SAXS::getOnebeadparam(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac, std::vector<std::vector<long double> > &parameter_mix, std::vector<std::vector<long double> > &parameter_solv, std::vector<unsigned> residue_atom)
+void SAXS::getOnebeadparam(const PDB &pdb, const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac, std::vector<std::vector<long double> > &parameter_mix, std::vector<std::vector<long double> > &parameter_solv, std::vector<unsigned> residue_atom)
 {
 
   parameter_solv[TRP].push_back(60737.60249988003);
@@ -3186,557 +3444,760 @@ void SAXS::getOnebeadparam(const std::vector<AtomNumber> &atoms, std::vector<std
   parameter_vac[HIS].push_back(-19307.35836837878);
   parameter_vac[HIS].push_back(4780.831414992477);
 
-  //NUCLEIC ACIDS
-
-  parameter_solv[BB_DNA].push_back(29058.794048259362);
-  parameter_solv[BB_DNA].push_back(-163.90176335172552);
-  parameter_solv[BB_DNA].push_back(-72448.65451349212);
-  parameter_solv[BB_DNA].push_back(-27133.44556190471);
-  parameter_solv[BB_DNA].push_back(202903.4156791921);
-  parameter_solv[BB_DNA].push_back(-179712.90127901718);
-  parameter_solv[BB_DNA].push_back(50376.13482553027);
-
-  parameter_solv[BB_DNA_T].push_back(22737.624100119025);
-  parameter_solv[BB_DNA_T].push_back(-102.72714886664163);
-  parameter_solv[BB_DNA_T].push_back(-43685.329677789705);
-  parameter_solv[BB_DNA_T].push_back(-12564.259374093454);
-  parameter_solv[BB_DNA_T].push_back(83454.87540484876);
-  parameter_solv[BB_DNA_T].push_back(-60367.15652138888);
-  parameter_solv[BB_DNA_T].push_back(13507.33372986899);
-
-  parameter_solv[BB_RNA].push_back(32029.71842497462);
-  parameter_solv[BB_RNA].push_back(-140.693173545175);
-  parameter_solv[BB_RNA].push_back(-85763.45734623617);
-  parameter_solv[BB_RNA].push_back(-30042.38278248406);
-  parameter_solv[BB_RNA].push_back(253350.7778563679);
-  parameter_solv[BB_RNA].push_back(-235352.9406536495);
-  parameter_solv[BB_RNA].push_back(68941.90521759259);
-
-  parameter_solv[BB_RNA_T].push_back(25574.406400119024);
-  parameter_solv[BB_RNA_T].push_back(-132.03433541174888);
-  parameter_solv[BB_RNA_T].push_back(-52143.42667897374);
-  parameter_solv[BB_RNA_T].push_back(-16688.13425337558);
-  parameter_solv[BB_RNA_T].push_back(110317.06058702814);
-  parameter_solv[BB_RNA_T].push_back(-83753.7710820843);
-  parameter_solv[BB_RNA_T].push_back(19887.133560665752);
-
-  parameter_solv[NUC_A].push_back(13282.562500119211);
-  parameter_solv[NUC_A].push_back(-76.4512418150107);
-  parameter_solv[NUC_A].push_back(-28376.06993975573);
-  parameter_solv[NUC_A].push_back(-9972.910778631242);
-  parameter_solv[NUC_A].push_back(65873.8634277666);
-  parameter_solv[NUC_A].push_back(-52064.33493584656);
-  parameter_solv[NUC_A].push_back(12931.608991480814);
-
-  parameter_solv[NUC_C].push_back(10600.76160011891);
-  parameter_solv[NUC_C].push_back(-49.1671820468823);
-  parameter_solv[NUC_C].push_back(-20239.837635314965);
-  parameter_solv[NUC_C].push_back(-6020.289884557556);
-  parameter_solv[NUC_C].push_back(39632.19729555643);
-  parameter_solv[NUC_C].push_back(-28954.82953079656);
-  parameter_solv[NUC_C].push_back(6551.552568872256);
-
-  parameter_solv[NUC_G].push_back(15470.384400119929);
-  parameter_solv[NUC_G].push_back(-93.80217149938235);
-  parameter_solv[NUC_G].push_back(-36188.71011289895);
-  parameter_solv[NUC_G].push_back(-13717.940902527609);
-  parameter_solv[NUC_G].push_back(95660.40349471728);
-  parameter_solv[NUC_G].push_back(-81264.7013881852);
-  parameter_solv[NUC_G].push_back(21842.6444458418);
-
-  parameter_solv[NUC_T].push_back(17210.81610011936);
-  parameter_solv[NUC_T].push_back(-93.10189802920198);
-  parameter_solv[NUC_T].push_back(-36466.51927689958);
-  parameter_solv[NUC_T].push_back(-12425.556157169323);
-  parameter_solv[NUC_T].push_back(83847.42780892516);
-  parameter_solv[NUC_T].push_back(-66735.64997846575);
-  parameter_solv[NUC_T].push_back(16757.346398750706);
-
-  parameter_solv[NUC_U].push_back(10909.802500119395);
-  parameter_solv[NUC_U].push_back(-46.177012959269156);
-  parameter_solv[NUC_U].push_back(-20149.661906446432);
-  parameter_solv[NUC_U].push_back(-5590.224343622286);
-  parameter_solv[NUC_U].push_back(37169.156234764625);
-  parameter_solv[NUC_U].push_back(-26475.511196594205);
-  parameter_solv[NUC_U].push_back(5808.163719968646);
-
-  parameter_mix[BB_DNA].push_back(31417.210878019756);
-  parameter_mix[BB_DNA].push_back(-225.35152563190917);
-  parameter_mix[BB_DNA].push_back(-77222.5236172451);
-  parameter_mix[BB_DNA].push_back(-32952.643470954165);
-  parameter_mix[BB_DNA].push_back(223711.01723782741);
-  parameter_mix[BB_DNA].push_back(-194545.67145813679);
-  parameter_mix[BB_DNA].push_back(53382.038254287465);
-
-  parameter_mix[BB_DNA_T].push_back(18696.097442039274);
-  parameter_mix[BB_DNA_T].push_back(-56.29408880833801);
-  parameter_mix[BB_DNA_T].push_back(-30486.108599707615);
-  parameter_mix[BB_DNA_T].push_back(-6524.195857141153);
-  parameter_mix[BB_DNA_T].push_back(45280.801426864426);
-  parameter_mix[BB_DNA_T].push_back(-29007.986165679937);
-  parameter_mix[BB_DNA_T].push_back(5488.566965501818);
-
-  parameter_mix[BB_RNA].push_back(35804.726831403445);
-  parameter_mix[BB_RNA].push_back(-231.20987833988966);
-  parameter_mix[BB_RNA].push_back(-95658.57231330329);
-  parameter_mix[BB_RNA].push_back(-40611.43002046368);
-  parameter_mix[BB_RNA].push_back(303070.3169122729);
-  parameter_mix[BB_RNA].push_back(-279758.57389241207);
-  parameter_mix[BB_RNA].push_back(81354.700424647);
-
-  parameter_mix[BB_RNA_T].push_back(22386.632764279162);
-  parameter_mix[BB_RNA_T].push_back(-85.76357131061273);
-  parameter_mix[BB_RNA_T].push_back(-39499.12778052851);
-  parameter_mix[BB_RNA_T].push_back(-10231.656265149017);
-  parameter_mix[BB_RNA_T].push_back(68497.34012231101);
-  parameter_mix[BB_RNA_T].push_back(-47452.566152065985);
-  parameter_mix[BB_RNA_T].push_back(10043.018582060682);
-
-  parameter_mix[NUC_A].push_back(15897.31116611889);
-  parameter_mix[NUC_A].push_back(-67.86385836889977);
-  parameter_mix[NUC_A].push_back(-28851.754660618037);
-  parameter_mix[NUC_A].push_back(-8144.431688164017);
-  parameter_mix[NUC_A].push_back(53606.39083087141);
-  parameter_mix[NUC_A].push_back(-38083.512438618265);
-  parameter_mix[NUC_A].push_back(8293.4710801009);
-
-  parameter_mix[NUC_C].push_back(11733.282887159898);
-  parameter_mix[NUC_C].push_back(-38.76782336605739);
-  parameter_mix[NUC_C].push_back(-19318.8695615639);
-  parameter_mix[NUC_C].push_back(-4507.922720906114);
-  parameter_mix[NUC_C].push_back(30576.622743462478);
-  parameter_mix[NUC_C].push_back(-20132.493222325884);
-  parameter_mix[NUC_C].push_back(3947.8759531451587);
-
-  parameter_mix[NUC_G].push_back(19146.612417237815);
-  parameter_mix[NUC_G].push_back(-102.37300139672753);
-  parameter_mix[NUC_G].push_back(-38719.482723324);
-  parameter_mix[NUC_G].push_back(-13238.503233795162);
-  parameter_mix[NUC_G].push_back(87311.68970397109);
-  parameter_mix[NUC_G].push_back(-68367.31594619181);
-  parameter_mix[NUC_G].push_back(16816.093414604587);
-
-  parameter_mix[NUC_T].push_back(17050.440260819163);
-  parameter_mix[NUC_T].push_back(-76.33750600643374);
-  parameter_mix[NUC_T].push_back(-31849.53909671501);
-  parameter_mix[NUC_T].push_back(-9484.498992751434);
-  parameter_mix[NUC_T].push_back(62881.895771680494);
-  parameter_mix[NUC_T].push_back(-46531.948557759);
-  parameter_mix[NUC_T].push_back(10734.19632988482);
-
-  parameter_mix[NUC_U].push_back(11904.095265219024);
-  parameter_mix[NUC_U].push_back(-34.67490795356871);
-  parameter_mix[NUC_U].push_back(-18842.25061300054);
-  parameter_mix[NUC_U].push_back(-3993.0905792808558);
-  parameter_mix[NUC_U].push_back(27663.472346340215);
-  parameter_mix[NUC_U].push_back(-17577.245647333217);
-  parameter_mix[NUC_U].push_back(3273.1436479347813);
-
-  parameter_vac[BB_DNA].push_back(8492.187935178288);
-  parameter_vac[BB_DNA].push_back(-62.34823298223726);
-  parameter_vac[BB_DNA].push_back(-18616.231303173976);
-  parameter_vac[BB_DNA].push_back(-8049.8631745937155);
-  parameter_vac[BB_DNA].push_back(50460.29181663689);
-  parameter_vac[BB_DNA].push_back(-41358.23782550479);
-  parameter_vac[BB_DNA].push_back(10593.14190032583);
-
-  parameter_vac[BB_DNA_T].push_back(3843.234214262163);
-  parameter_vac[BB_DNA_T].push_back(-6.423078416284451);
-  parameter_vac[BB_DNA_T].push_back(-5112.121638696313);
-  parameter_vac[BB_DNA_T].push_back(-713.8373583426671);
-  parameter_vac[BB_DNA_T].push_back(5547.545382516272);
-  parameter_vac[BB_DNA_T].push_back(-2973.5659871174234);
-  parameter_vac[BB_DNA_T].push_back(407.2789106630427);
-
-  parameter_vac[BB_RNA].push_back(10006.299302908385);
-  parameter_vac[BB_RNA].push_back(-80.3658887489301);
-  parameter_vac[BB_RNA].push_back(-24677.655509815195);
-  parameter_vac[BB_RNA].push_back(-11895.70609276621);
-  parameter_vac[BB_RNA].push_back(79171.29759202032);
-  parameter_vac[BB_RNA].push_back(-70822.65791263926);
-  parameter_vac[BB_RNA].push_back(19929.78505662073);
-
-  parameter_vac[BB_RNA_T].push_back(4899.051406033406);
-  parameter_vac[BB_RNA_T].push_back(-12.295884124653027);
-  parameter_vac[BB_RNA_T].push_back(-7278.7430174360425);
-  parameter_vac[BB_RNA_T].push_back(-1402.9588129822223);
-  parameter_vac[BB_RNA_T].push_back(9923.559764495292);
-  parameter_vac[BB_RNA_T].push_back(-6088.6721919494685);
-  parameter_vac[BB_RNA_T].push_back(1075.8668297369268);
-
-  parameter_vac[NUC_A].push_back(4756.697028810353);
-  parameter_vac[NUC_A].push_back(-12.158940777596825);
-  parameter_vac[NUC_A].push_back(-7106.473423381665);
-  parameter_vac[NUC_A].push_back(-1376.2951856687541);
-  parameter_vac[NUC_A].push_back(9747.132258354424);
-  parameter_vac[NUC_A].push_back(-5900.026639464405);
-  parameter_vac[NUC_A].push_back(1004.6226396273622);
-
-  parameter_vac[NUC_C].push_back(3246.6989756746507);
-  parameter_vac[NUC_C].push_back(-6.125037784865955);
-  parameter_vac[NUC_C].push_back(-4280.673165723341);
-  parameter_vac[NUC_C].push_back(-684.0183023949685);
-  parameter_vac[NUC_C].push_back(5077.066099690227);
-  parameter_vac[NUC_C].push_back(-2870.3223802413463);
-  parameter_vac[NUC_C].push_back(434.514123417136);
-
-  parameter_vac[NUC_G].push_back(5924.105658596057);
-  parameter_vac[NUC_G].push_back(-23.098867183298587);
-  parameter_vac[NUC_G].push_back(-10149.694299018556);
-  parameter_vac[NUC_G].push_back(-2753.032928954016);
-  parameter_vac[NUC_G].push_back(18240.022217495694);
-  parameter_vac[NUC_G].push_back(-12749.8676324882);
-  parameter_vac[NUC_G].push_back(2715.5080722412);
-
-  parameter_vac[NUC_T].push_back(4222.889713694404);
-  parameter_vac[NUC_T].push_back(-12.15861456306705);
-  parameter_vac[NUC_T].push_back(-6395.502897894041);
-  parameter_vac[NUC_T].push_back(-1421.3942549301019);
-  parameter_vac[NUC_T].push_back(9757.061008720137);
-  parameter_vac[NUC_T].push_back(-6399.630933839128);
-  parameter_vac[NUC_T].push_back(1258.987422560543);
-
-  parameter_vac[NUC_U].push_back(3247.251361465539);
-  parameter_vac[NUC_U].push_back(-5.210937918455019);
-  parameter_vac[NUC_U].push_back(-4125.152407621087);
-  parameter_vac[NUC_U].push_back(-575.1762725336071);
-  parameter_vac[NUC_U].push_back(4457.601885104328);
-  parameter_vac[NUC_U].push_back(-2368.68091734053);
-  parameter_vac[NUC_U].push_back(313.22936400021354);
-
-  auto* moldat=plumed.getActionSet().selectLatest<GenericMolInfo*>(this);
-  if( moldat ) {
-    for(unsigned i=0; i<atoms.size(); ++i) {
-      std::string Aname = moldat->getAtomName(atoms[i]);
-      std::string Rname = moldat->getResidueName(atoms[i]);
-      Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
-      if(Rname=="ALA") {
-        atoi[residue_atom[i]]=ALA;
-      } else if(Rname=="ARG") {
-        atoi[residue_atom[i]]=ARG;
-      } else if(Rname=="ASN") {
-        atoi[residue_atom[i]]=ASN;
-      } else if(Rname=="ASP") {
-        atoi[residue_atom[i]]=ASP;
-      } else if(Rname=="CYS") {
-        atoi[residue_atom[i]]=CYS;
-      } else if(Rname=="GLN") {
-        atoi[residue_atom[i]]=GLN;
-      } else if(Rname=="GLU") {
-        atoi[residue_atom[i]]=GLU;
-      } else if(Rname=="GLY") {
-        atoi[residue_atom[i]]=GLY;
-      } else if(Rname=="HIS") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HID") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HIE") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HIP") {
-        atoi[residue_atom[i]]=HIP;
-        // CHARMM NAMING FOR PROTONATION STATES OF HISTIDINE
-      } else if(Rname=="HSD") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HSE") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HSP") {
-        atoi[residue_atom[i]]=HIP;
-      } else if(Rname=="ILE") {
-        atoi[residue_atom[i]]=ILE;
-      } else if(Rname=="LEU") {
-        atoi[residue_atom[i]]=LEU;
-      } else if(Rname=="LYS") {
-        atoi[residue_atom[i]]=LYS;
-      } else if(Rname=="MET") {
-        atoi[residue_atom[i]]=MET;
-      } else if(Rname=="PHE") {
-        atoi[residue_atom[i]]=PHE;
-      } else if(Rname=="PRO") {
-        atoi[residue_atom[i]]=PRO;
-      } else if(Rname=="SER") {
-        atoi[residue_atom[i]]=SER;
-      } else if(Rname=="THR") {
-        atoi[residue_atom[i]]=THR;
-      } else if(Rname=="TRP") {
-        atoi[residue_atom[i]]=TRP;
-      } else if(Rname=="TYR") {
-        atoi[residue_atom[i]]=TYR;
-      } else if(Rname=="VAL") {
-        atoi[residue_atom[i]]=VAL;
-      }
-      // NUCLEIC ACIDS
-      else if(Rname=="G") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="G3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="G5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="U") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="U3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="U5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="A") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="A3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="A5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="C") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="C3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="C5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DG") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DG3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DG5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DT") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DT3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DT5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DA") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DA3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DA5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DC") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DC3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DC5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else error("Residue not known: "+Rname);
+  // NUCLEIC ACIDS
+
+  parameter_solv[BB_PO2].push_back(575.5201001192197);
+  parameter_solv[BB_PO2].push_back(-0.6126595489733868);
+  parameter_solv[BB_PO2].push_back(-623.3371092254897);
+  parameter_solv[BB_PO2].push_back(-68.05795957022156);
+  parameter_solv[BB_PO2].push_back(561.8052621243662);
+  parameter_solv[BB_PO2].push_back(-283.39573309540344);
+  parameter_solv[BB_PO2].push_back(35.55001698010027);
+
+  parameter_solv[BB_DNA].push_back(21211.009600118316);
+  parameter_solv[BB_DNA].push_back(-90.18805990529991);
+  parameter_solv[BB_DNA].push_back(-39731.1337351215);
+  parameter_solv[BB_DNA].push_back(-10920.373563712878);
+  parameter_solv[BB_DNA].push_back(72882.21702424977);
+  parameter_solv[BB_DNA].push_back(-51747.487078112754);
+  parameter_solv[BB_DNA].push_back(11308.67842901876);
+
+  parameter_solv[BB_DNA_5].push_back(22737.624100119025);
+  parameter_solv[BB_DNA_5].push_back(-102.72714886664163);
+  parameter_solv[BB_DNA_5].push_back(-43685.329677789705);
+  parameter_solv[BB_DNA_5].push_back(-12564.259374093454);
+  parameter_solv[BB_DNA_5].push_back(83454.87540484876);
+  parameter_solv[BB_DNA_5].push_back(-60367.15652138888);
+  parameter_solv[BB_DNA_5].push_back(13507.33372986899);
+
+  parameter_solv[BB_DNA_3].push_back(22737.62410011902);
+  parameter_solv[BB_DNA_3].push_back(-101.57816684452263);
+  parameter_solv[BB_DNA_3].push_back(-43488.53670557616);
+  parameter_solv[BB_DNA_3].push_back(-12345.056184958417);
+  parameter_solv[BB_DNA_3].push_back(81963.5236411489);
+  parameter_solv[BB_DNA_3].push_back(-58791.59443618196);
+  parameter_solv[BB_DNA_3].push_back(13003.199362335576);
+
+  parameter_solv[BB_RNA].push_back(23953.752900120977);
+  parameter_solv[BB_RNA].push_back(-117.35779348824401);
+  parameter_solv[BB_RNA].push_back(-47644.41735332837);
+  parameter_solv[BB_RNA].push_back(-14641.556643789863);
+  parameter_solv[BB_RNA].push_back(96893.48627050382);
+  parameter_solv[BB_RNA].push_back(-72249.62534169314);
+  parameter_solv[BB_RNA].push_back(16792.05552105538);
+
+  parameter_solv[BB_RNA_5].push_back(25574.406400119024);
+  parameter_solv[BB_RNA_5].push_back(-131.99642772933734);
+  parameter_solv[BB_RNA_5].push_back(-52136.51404531249);
+  parameter_solv[BB_RNA_5].push_back(-16682.14273917604);
+  parameter_solv[BB_RNA_5].push_back(110278.019216394);
+  parameter_solv[BB_RNA_5].push_back(-83715.92027818545);
+  parameter_solv[BB_RNA_5].push_back(19875.891337706045);
+
+  parameter_solv[BB_RNA_3].push_back(25574.406400119024);
+  parameter_solv[BB_RNA_3].push_back(-127.96875237036166);
+  parameter_solv[BB_RNA_3].push_back(-51407.183917584385);
+  parameter_solv[BB_RNA_3].push_back(-15922.900669975606);
+  parameter_solv[BB_RNA_3].push_back(105078.58889106264);
+  parameter_solv[BB_RNA_3].push_back(-78289.16276190648);
+  parameter_solv[BB_RNA_3].push_back(18156.83214344118);
+
+  parameter_solv[BASE_A].push_back(13282.562500119211);
+  parameter_solv[BASE_A].push_back(-76.45124168404048);
+  parameter_solv[BASE_A].push_back(-28376.06994108963);
+  parameter_solv[BASE_A].push_back(-9972.910773722022);
+  parameter_solv[BASE_A].push_back(65873.86341939073);
+  parameter_solv[BASE_A].push_back(-52064.33492910885);
+  parameter_solv[BASE_A].push_back(12931.608989412513);
+
+  parameter_solv[BASE_C].push_back(10600.76160011891);
+  parameter_solv[BASE_C].push_back(-49.1670871249108);
+  parameter_solv[BASE_C].push_back(-20239.818742072875);
+  parameter_solv[BASE_C].push_back(-6020.278780090207);
+  parameter_solv[BASE_C].push_back(39632.13288981881);
+  parameter_solv[BASE_C].push_back(-28954.779736165576);
+  parameter_solv[BASE_C].push_back(6551.541109526305);
+
+  parameter_solv[BASE_G].push_back(15470.384400119934);
+  parameter_solv[BASE_G].push_back(-93.8013620200972);
+  parameter_solv[BASE_G].push_back(-36188.29687013545);
+  parameter_solv[BASE_G].push_back(-13717.685098209471);
+  parameter_solv[BASE_G].push_back(95658.18473657136);
+  parameter_solv[BASE_G].push_back(-81262.37811451119);
+  parameter_solv[BASE_G].push_back(21841.903930943085);
+
+  parameter_solv[BASE_T].push_back(17210.81610011936);
+  parameter_solv[BASE_T].push_back(-93.10189802920208);
+  parameter_solv[BASE_T].push_back(-36466.51927689957);
+  parameter_solv[BASE_T].push_back(-12425.55615716932);
+  parameter_solv[BASE_T].push_back(83847.427808925);
+  parameter_solv[BASE_T].push_back(-66735.64997846584);
+  parameter_solv[BASE_T].push_back(16757.3463987507);
+
+  parameter_solv[BASE_U].push_back(10909.802500119395);
+  parameter_solv[BASE_U].push_back(-46.17712672768298);
+  parameter_solv[BASE_U].push_back(-20149.67695512526);
+  parameter_solv[BASE_U].push_back(-5590.242961204435);
+  parameter_solv[BASE_U].push_back(37169.2740983132);
+  parameter_solv[BASE_U].push_back(-26475.631627167604);
+  parameter_solv[BASE_U].push_back(5808.201015156168);
+
+  parameter_mix[BB_PO2].push_back(1487.2888381188868);
+  parameter_mix[BB_PO2].push_back(-0.6155376265599789);
+  parameter_mix[BB_PO2].push_back(-1181.5076027691764);
+  parameter_mix[BB_PO2].push_back(-66.25027450710594);
+  parameter_mix[BB_PO2].push_back(697.0421991965113);
+  parameter_mix[BB_PO2].push_back(-261.8559466354847);
+  parameter_mix[BB_PO2].push_back(9.974337082362194);
+
+  parameter_mix[BB_DNA].push_back(17766.29474499878);
+  parameter_mix[BB_DNA].push_back(-48.97330188566253);
+  parameter_mix[BB_DNA].push_back(-28199.563596327207);
+  parameter_mix[BB_DNA].push_back(-5623.82085602494);
+  parameter_mix[BB_DNA].push_back(39646.22954828498);
+  parameter_mix[BB_DNA].push_back(-24658.81157651943);
+  parameter_mix[BB_DNA].push_back(4453.73906293146);
+
+  parameter_mix[BB_DNA_5].push_back(18696.09744203927);
+  parameter_mix[BB_DNA_5].push_back(-56.29408880833802);
+  parameter_mix[BB_DNA_5].push_back(-30486.108599707608);
+  parameter_mix[BB_DNA_5].push_back(-6524.195857141158);
+  parameter_mix[BB_DNA_5].push_back(45280.80142686446);
+  parameter_mix[BB_DNA_5].push_back(-29007.98616567993);
+  parameter_mix[BB_DNA_5].push_back(5488.566965501818);
+
+  parameter_mix[BB_DNA_3].push_back(18696.097442039274);
+  parameter_mix[BB_DNA_3].push_back(-55.5645003501971);
+  parameter_mix[BB_DNA_3].push_back(-30422.262113654506);
+  parameter_mix[BB_DNA_3].push_back(-6409.659659309089);
+  parameter_mix[BB_DNA_3].push_back(44605.76043515699);
+  parameter_mix[BB_DNA_3].push_back(-28295.62152988411);
+  parameter_mix[BB_DNA_3].push_back(5262.5765863484);
+
+  parameter_mix[BB_RNA].push_back(21356.177105457366);
+  parameter_mix[BB_RNA].push_back(-76.73490647754872);
+  parameter_mix[BB_RNA].push_back(-36845.234814782816);
+  parameter_mix[BB_RNA].push_back(-9066.559625582728);
+  parameter_mix[BB_RNA].push_back(61167.998793390485);
+  parameter_mix[BB_RNA].push_back(-41467.23384423218);
+  parameter_mix[BB_RNA].push_back(8518.937793863257);
+
+  parameter_mix[BB_RNA_5].push_back(22386.63276427916);
+  parameter_mix[BB_RNA_5].push_back(-85.70426456933487);
+  parameter_mix[BB_RNA_5].push_back(-39490.50298502025);
+  parameter_mix[BB_RNA_5].push_back(-10223.702594972712);
+  parameter_mix[BB_RNA_5].push_back(68450.60459618448);
+  parameter_mix[BB_RNA_5].push_back(-47409.91098159006);
+  parameter_mix[BB_RNA_5].push_back(10031.136138513202);
+
+  parameter_mix[BB_RNA_3].push_back(22386.63276427916);
+  parameter_mix[BB_RNA_3].push_back(-81.93760812351479);
+  parameter_mix[BB_RNA_3].push_back(-39031.70571520093);
+  parameter_mix[BB_RNA_3].push_back(-9666.316086142708);
+  parameter_mix[BB_RNA_3].push_back(65120.07128126262);
+  parameter_mix[BB_RNA_3].push_back(-44110.13603681317);
+  parameter_mix[BB_RNA_3].push_back(9036.76498256983);
+
+  parameter_mix[BASE_A].push_back(15897.31116611889);
+  parameter_mix[BASE_A].push_back(-67.86385832953485);
+  parameter_mix[BASE_A].push_back(-28851.754660951636);
+  parameter_mix[BASE_A].push_back(-8144.431687170413);
+  parameter_mix[BASE_A].push_back(53606.39082954489);
+  parameter_mix[BASE_A].push_back(-38083.51243782253);
+  parameter_mix[BASE_A].push_back(8293.47107993253);
+
+  parameter_mix[BASE_C].push_back(11733.2828871599);
+  parameter_mix[BASE_C].push_back(-38.76775400274115);
+  parameter_mix[BASE_C].push_back(-19318.84666423464);
+  parameter_mix[BASE_C].push_back(-4507.915522704176);
+  parameter_mix[BASE_C].push_back(30576.57671286052);
+  parameter_mix[BASE_C].push_back(-20132.46696910844);
+  parameter_mix[BASE_C].push_back(3947.8727087996162);
+
+  parameter_mix[BASE_G].push_back(19146.612417237808);
+  parameter_mix[BASE_G].push_back(-102.37046638004914);
+  parameter_mix[BASE_G].push_back(-38718.96478190546);
+  parameter_mix[BASE_G].push_back(-13238.106081860074);
+  parameter_mix[BASE_G].push_back(87309.07460288722);
+  parameter_mix[BASE_G].push_back(-68364.82442984737);
+  parameter_mix[BASE_G].push_back(16815.362401369);
+
+  parameter_mix[BASE_T].push_back(17050.440260819163);
+  parameter_mix[BASE_T].push_back(-76.33750600643376);
+  parameter_mix[BASE_T].push_back(-31849.539096715005);
+  parameter_mix[BASE_T].push_back(-9484.498992751434);
+  parameter_mix[BASE_T].push_back(62881.895771680494);
+  parameter_mix[BASE_T].push_back(-46531.948557759024);
+  parameter_mix[BASE_T].push_back(10734.196329884822);
+
+  parameter_mix[BASE_U].push_back(11904.095265219023);
+  parameter_mix[BASE_U].push_back(-34.67511054915295);
+  parameter_mix[BASE_U].push_back(-18842.275003104005);
+  parameter_mix[BASE_U].push_back(-3993.1174764890684);
+  parameter_mix[BASE_U].push_back(27663.625106762345);
+  parameter_mix[BASE_U].push_back(-17577.387831701515);
+  parameter_mix[BASE_U].push_back(3273.183903219142);
+
+  parameter_vac[BB_PO2].push_back(960.8822037291127);
+  parameter_vac[BB_PO2].push_back(-0.09312135742159174);
+  parameter_vac[BB_PO2].push_back(-469.39643497461844);
+  parameter_vac[BB_PO2].push_back(-9.779346709041985);
+  parameter_vac[BB_PO2].push_back(162.1581550003227);
+  parameter_vac[BB_PO2].push_back(-37.06686233305618);
+  parameter_vac[BB_PO2].push_back(-4.695586672655664);
+
+  parameter_vac[BB_DNA].push_back(3720.2522996838984);
+  parameter_vac[BB_DNA].push_back(-5.4229642176938);
+  parameter_vac[BB_DNA].push_back(-4800.897672711981);
+  parameter_vac[BB_DNA].push_back(-597.2274673070993);
+  parameter_vac[BB_DNA].push_back(4825.908840953665);
+  parameter_vac[BB_DNA].push_back(-2451.397454446564);
+  parameter_vac[BB_DNA].push_back(294.93071756645685);
+
+  parameter_vac[BB_DNA_5].push_back(3843.234214262163);
+  parameter_vac[BB_DNA_5].push_back(-6.423078416284452);
+  parameter_vac[BB_DNA_5].push_back(-5112.1216386963115);
+  parameter_vac[BB_DNA_5].push_back(-713.8373583426668);
+  parameter_vac[BB_DNA_5].push_back(5547.545382516269);
+  parameter_vac[BB_DNA_5].push_back(-2973.5659871174225);
+  parameter_vac[BB_DNA_5].push_back(407.2789106630427);
+
+  parameter_vac[BB_DNA_3].push_back(3843.234214262163);
+  parameter_vac[BB_DNA_3].push_back(-6.268636561475645);
+  parameter_vac[BB_DNA_3].push_back(-5103.192931218086);
+  parameter_vac[BB_DNA_3].push_back(-693.8705734390547);
+  parameter_vac[BB_DNA_3].push_back(5443.979645097035);
+  parameter_vac[BB_DNA_3].push_back(-2871.4337477324893);
+  parameter_vac[BB_DNA_3].push_back(377.3062915349831);
+
+  parameter_vac[BB_RNA].push_back(4760.071443398374);
+  parameter_vac[BB_RNA].push_back(-11.0990475402486);
+  parameter_vac[BB_RNA].push_back(-6934.713566418421);
+  parameter_vac[BB_RNA].push_back(-1256.5202524085096);
+  parameter_vac[BB_RNA].push_back(9024.962587066922);
+  parameter_vac[BB_RNA].push_back(-5386.842667932241);
+  parameter_vac[BB_RNA].push_back(907.42947751372);
+
+  parameter_vac[BB_RNA_5].push_back(4899.051406033406);
+  parameter_vac[BB_RNA_5].push_back(-12.279240472628238);
+  parameter_vac[BB_RNA_5].push_back(-7276.273570813667);
+  parameter_vac[BB_RNA_5].push_back(-1400.9520839250868);
+  parameter_vac[BB_RNA_5].push_back(9912.215823228895);
+  parameter_vac[BB_RNA_5].push_back(-6079.2565270404075);
+  parameter_vac[BB_RNA_5].push_back(1073.53428175472);
+
+  parameter_vac[BB_RNA_3].push_back(4899.051406033406);
+  parameter_vac[BB_RNA_3].push_back(-11.642804195148194);
+  parameter_vac[BB_RNA_3].push_back(-7213.774619570996);
+  parameter_vac[BB_RNA_3].push_back(-1317.4463949342964);
+  parameter_vac[BB_RNA_3].push_back(9450.928929264686);
+  parameter_vac[BB_RNA_3].push_back(-5643.856117200917);
+  parameter_vac[BB_RNA_3].push_back(949.4698817407918);
+
+  parameter_vac[BASE_A].push_back(4756.697028810353);
+  parameter_vac[BASE_A].push_back(-12.158940746852812);
+  parameter_vac[BASE_A].push_back(-7106.473423744205);
+  parameter_vac[BASE_A].push_back(-1376.295184173137);
+  parameter_vac[BASE_A].push_back(9747.132255557788);
+  parameter_vac[BASE_A].push_back(-5900.026637038756);
+  parameter_vac[BASE_A].push_back(1004.6226388342955);
+
+  parameter_vac[BASE_C].push_back(3246.698975674651);
+  parameter_vac[BASE_C].push_back(-6.125036521218687);
+  parameter_vac[BASE_C].push_back(-4280.666521437201);
+  parameter_vac[BASE_C].push_back(-684.0183580843932);
+  parameter_vac[BASE_C].push_back(5077.062889522692);
+  parameter_vac[BASE_C].push_back(-2870.3239317750963);
+  parameter_vac[BASE_C].push_back(434.51551177863547);
+
+  parameter_vac[BASE_G].push_back(5924.105658596052);
+  parameter_vac[BASE_G].push_back(-23.097956587232552);
+  parameter_vac[BASE_G].push_back(-10149.526301285418);
+  parameter_vac[BASE_G].push_back(-2752.9166169522528);
+  parameter_vac[BASE_G].push_back(18239.32985385683);
+  parameter_vac[BASE_G].push_back(-12749.277858800957);
+  parameter_vac[BASE_G].push_back(2715.354663787367);
+
+  parameter_vac[BASE_T].push_back(4222.889713694404);
+  parameter_vac[BASE_T].push_back(-12.15861456306705);
+  parameter_vac[BASE_T].push_back(-6395.50289789404);
+  parameter_vac[BASE_T].push_back(-1421.3942549301012);
+  parameter_vac[BASE_T].push_back(9757.061008720135);
+  parameter_vac[BASE_T].push_back(-6399.630933839126);
+  parameter_vac[BASE_T].push_back(1258.9874225605438);
+
+  parameter_vac[BASE_U].push_back(3247.251361465539);
+  parameter_vac[BASE_U].push_back(-5.211020853261115);
+  parameter_vac[BASE_U].push_back(-4125.165310360279);
+  parameter_vac[BASE_U].push_back(-575.1860235473902);
+  parameter_vac[BASE_U].push_back(4457.6562621371495);
+  parameter_vac[BASE_U].push_back(-2368.7250146912766);
+  parameter_vac[BASE_U].push_back(313.23997718445014);
+
+  for(unsigned i=0; i<atoms.size(); ++i) {
+    std::string Aname = pdb.getAtomName(atoms[i]);
+    std::string Rname = pdb.getResidueName(atoms[i]);
+    Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
+    if(Rname=="ALA") {
+      atoi[residue_atom[i]]=ALA;
+    } else if(Rname=="ARG") {
+      atoi[residue_atom[i]]=ARG;
+    } else if(Rname=="ASN") {
+      atoi[residue_atom[i]]=ASN;
+    } else if(Rname=="ASP") {
+      atoi[residue_atom[i]]=ASP;
+    } else if(Rname=="CYS") {
+      atoi[residue_atom[i]]=CYS;
+    } else if(Rname=="GLN") {
+      atoi[residue_atom[i]]=GLN;
+    } else if(Rname=="GLU") {
+      atoi[residue_atom[i]]=GLU;
+    } else if(Rname=="GLY") {
+      atoi[residue_atom[i]]=GLY;
+    } else if(Rname=="HIS") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HID") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HIE") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HIP") {
+      atoi[residue_atom[i]]=HIP;
+      // CHARMM NAMING FOR PROTONATION STATES OF HISTIDINE
+    } else if(Rname=="HSD") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HSE") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HSP") {
+      atoi[residue_atom[i]]=HIP;
+    } else if(Rname=="ILE") {
+      atoi[residue_atom[i]]=ILE;
+    } else if(Rname=="LEU") {
+      atoi[residue_atom[i]]=LEU;
+    } else if(Rname=="LYS") {
+      atoi[residue_atom[i]]=LYS;
+    } else if(Rname=="MET") {
+      atoi[residue_atom[i]]=MET;
+    } else if(Rname=="PHE") {
+      atoi[residue_atom[i]]=PHE;
+    } else if(Rname=="PRO") {
+      atoi[residue_atom[i]]=PRO;
+    } else if(Rname=="SER") {
+      atoi[residue_atom[i]]=SER;
+    } else if(Rname=="THR") {
+      atoi[residue_atom[i]]=THR;
+    } else if(Rname=="TRP") {
+      atoi[residue_atom[i]]=TRP;
+    } else if(Rname=="TYR") {
+      atoi[residue_atom[i]]=TYR;
+    } else if(Rname=="VAL") {
+      atoi[residue_atom[i]]=VAL;
     }
-  } else {
-    error("MOLINFO DATA not found\n");
+    // NUCLEIC ACIDS
+    // nucleobases are not automatically populated as an additional check on the health of the PDB.
+    // RNA - G
+    else if(Rname=="G") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if( Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                 Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                 Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                 Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - G3
+    } else if(Rname=="G3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - G5
+    } else if(Rname=="G5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U
+    } else if(Rname=="U") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if( Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                 Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                 Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U3
+    } else if(Rname=="U3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U5
+    } else if(Rname=="U5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A
+    } else if(Rname=="A") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A3
+    } else if(Rname=="A3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A5
+    } else if(Rname=="A5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C
+    } else if(Rname=="C") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C3
+    } else if(Rname=="C3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C5
+    } else if(Rname=="C5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G
+    } else if(Rname=="DG") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G3
+    } else if(Rname=="DG3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G5
+    } else if(Rname=="DG5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T
+    } else if(Rname=="DT") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T3
+    } else if(Rname=="DT3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T5
+    } else if(Rname=="DT5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A
+    } else if(Rname=="DA") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A3
+    } else if(Rname=="DA3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A5
+    } else if(Rname=="DA5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C
+    } else if(Rname=="DC") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C3
+    } else if(Rname=="DC3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C5
+    } else if(Rname=="DC5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+    } else error("Residue not known: "+Rname);
   }
 }
 
-void SAXS::getOnebeadparam_sansH(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_H, std::vector<std::vector<long double> > &parameter_mix_H, std::vector<std::vector<long double> > &parameter_solv_H)
+void SAXS::getOnebeadparam_sansH(const PDB &pdb, const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_H, std::vector<std::vector<long double> > &parameter_mix_H, std::vector<std::vector<long double> > &parameter_solv_H)
 {
   parameter_solv_H[TRP].push_back(60737.60249988011);
   parameter_solv_H[TRP].push_back(-77.77344118516487);
@@ -4241,557 +4702,761 @@ void SAXS::getOnebeadparam_sansH(const std::vector<AtomNumber> &atoms, std::vect
   parameter_vac_H[HIS].push_back(-11.60826210271092);
   parameter_vac_H[HIS].push_back(-1.7359607560773076);
 
-  //NUCLEIC ACIDS
-
-  parameter_solv_H[BB_DNA].push_back(29058.794048259362);
-  parameter_solv_H[BB_DNA].push_back(-163.90176335172552);
-  parameter_solv_H[BB_DNA].push_back(-72448.65451349212);
-  parameter_solv_H[BB_DNA].push_back(-27133.44556190471);
-  parameter_solv_H[BB_DNA].push_back(202903.4156791921);
-  parameter_solv_H[BB_DNA].push_back(-179712.90127901718);
-  parameter_solv_H[BB_DNA].push_back(50376.13482553027);
-
-  parameter_solv_H[BB_DNA_T].push_back(22737.624100119025);
-  parameter_solv_H[BB_DNA_T].push_back(-102.72714886664163);
-  parameter_solv_H[BB_DNA_T].push_back(-43685.329677789705);
-  parameter_solv_H[BB_DNA_T].push_back(-12564.259374093454);
-  parameter_solv_H[BB_DNA_T].push_back(83454.87540484876);
-  parameter_solv_H[BB_DNA_T].push_back(-60367.15652138888);
-  parameter_solv_H[BB_DNA_T].push_back(13507.33372986899);
-
-  parameter_solv_H[BB_RNA].push_back(32029.71842497462);
-  parameter_solv_H[BB_RNA].push_back(-140.693173545175);
-  parameter_solv_H[BB_RNA].push_back(-85763.45734623617);
-  parameter_solv_H[BB_RNA].push_back(-30042.38278248406);
-  parameter_solv_H[BB_RNA].push_back(253350.7778563679);
-  parameter_solv_H[BB_RNA].push_back(-235352.9406536495);
-  parameter_solv_H[BB_RNA].push_back(68941.90521759259);
-
-  parameter_solv_H[BB_RNA_T].push_back(25574.406400119024);
-  parameter_solv_H[BB_RNA_T].push_back(-132.03433541174888);
-  parameter_solv_H[BB_RNA_T].push_back(-52143.42667897374);
-  parameter_solv_H[BB_RNA_T].push_back(-16688.13425337558);
-  parameter_solv_H[BB_RNA_T].push_back(110317.06058702814);
-  parameter_solv_H[BB_RNA_T].push_back(-83753.7710820843);
-  parameter_solv_H[BB_RNA_T].push_back(19887.133560665752);
-
-  parameter_solv_H[NUC_A].push_back(13282.562500119211);
-  parameter_solv_H[NUC_A].push_back(-76.4512418150107);
-  parameter_solv_H[NUC_A].push_back(-28376.06993975573);
-  parameter_solv_H[NUC_A].push_back(-9972.910778631242);
-  parameter_solv_H[NUC_A].push_back(65873.8634277666);
-  parameter_solv_H[NUC_A].push_back(-52064.33493584656);
-  parameter_solv_H[NUC_A].push_back(12931.608991480814);
-
-  parameter_solv_H[NUC_C].push_back(10600.76160011891);
-  parameter_solv_H[NUC_C].push_back(-49.1671820468823);
-  parameter_solv_H[NUC_C].push_back(-20239.837635314965);
-  parameter_solv_H[NUC_C].push_back(-6020.289884557556);
-  parameter_solv_H[NUC_C].push_back(39632.19729555643);
-  parameter_solv_H[NUC_C].push_back(-28954.82953079656);
-  parameter_solv_H[NUC_C].push_back(6551.552568872256);
-
-  parameter_solv_H[NUC_G].push_back(15470.384400119929);
-  parameter_solv_H[NUC_G].push_back(-93.80217149938235);
-  parameter_solv_H[NUC_G].push_back(-36188.71011289895);
-  parameter_solv_H[NUC_G].push_back(-13717.940902527609);
-  parameter_solv_H[NUC_G].push_back(95660.40349471728);
-  parameter_solv_H[NUC_G].push_back(-81264.7013881852);
-  parameter_solv_H[NUC_G].push_back(21842.6444458418);
-
-  parameter_solv_H[NUC_T].push_back(17210.81610011936);
-  parameter_solv_H[NUC_T].push_back(-93.10189802920198);
-  parameter_solv_H[NUC_T].push_back(-36466.51927689958);
-  parameter_solv_H[NUC_T].push_back(-12425.556157169323);
-  parameter_solv_H[NUC_T].push_back(83847.42780892516);
-  parameter_solv_H[NUC_T].push_back(-66735.64997846575);
-  parameter_solv_H[NUC_T].push_back(16757.346398750706);
-
-  parameter_solv_H[NUC_U].push_back(10909.802500119395);
-  parameter_solv_H[NUC_U].push_back(-46.177012959269156);
-  parameter_solv_H[NUC_U].push_back(-20149.661906446432);
-  parameter_solv_H[NUC_U].push_back(-5590.224343622286);
-  parameter_solv_H[NUC_U].push_back(37169.156234764625);
-  parameter_solv_H[NUC_U].push_back(-26475.511196594205);
-  parameter_solv_H[NUC_U].push_back(5808.163719968646);
-
-  parameter_mix_H[BB_DNA].push_back(1382.5675331576558);
-  parameter_mix_H[BB_DNA].push_back(-10.079652903339039);
-  parameter_mix_H[BB_DNA].push_back(-3149.885372273241);
-  parameter_mix_H[BB_DNA].push_back(-1408.2485264532588);
-  parameter_mix_H[BB_DNA].push_back(9167.850543975013);
-  parameter_mix_H[BB_DNA].push_back(-7914.647312276974);
-  parameter_mix_H[BB_DNA].push_back(2153.2081513103158);
-
-  parameter_mix_H[BB_DNA_T].push_back(625.1753399657849);
-  parameter_mix_H[BB_DNA_T].push_back(0.2691706617748245);
-  parameter_mix_H[BB_DNA_T].push_back(-582.872135042);
-  parameter_mix_H[BB_DNA_T].push_back(46.512408351374326);
-  parameter_mix_H[BB_DNA_T].push_back(-58.93886949899106);
-  parameter_mix_H[BB_DNA_T].push_back(307.2972033608504);
-  parameter_mix_H[BB_DNA_T].push_back(-131.71996309259958);
-
-  parameter_mix_H[BB_RNA].push_back(1675.7101860207026);
-  parameter_mix_H[BB_RNA].push_back(-11.371181866016386);
-  parameter_mix_H[BB_RNA].push_back(-4125.824180966551);
-  parameter_mix_H[BB_RNA].push_back(-1849.8157011661763);
-  parameter_mix_H[BB_RNA].push_back(13091.800086252764);
-  parameter_mix_H[BB_RNA].push_back(-11979.839393444918);
-  parameter_mix_H[BB_RNA].push_back(3456.6284929612243);
-
-  parameter_mix_H[BB_RNA_T].push_back(848.5355201165233);
-  parameter_mix_H[BB_RNA_T].push_back(-0.49988747194713545);
-  parameter_mix_H[BB_RNA_T].push_back(-976.6568864613773);
-  parameter_mix_H[BB_RNA_T].push_back(-33.47700443278712);
-  parameter_mix_H[BB_RNA_T].push_back(478.6672005063209);
-  parameter_mix_H[BB_RNA_T].push_back(14.832845433053324);
-  parameter_mix_H[BB_RNA_T].push_back(-96.01417891454489);
-
-  parameter_mix_H[NUC_A].push_back(1504.9345001191857);
-  parameter_mix_H[NUC_A].push_back(-3.5306888572960036);
-  parameter_mix_H[NUC_A].push_back(-2234.3933571433295);
-  parameter_mix_H[NUC_A].push_back(-380.02552138152777);
-  parameter_mix_H[NUC_A].push_back(2726.278025286178);
-  parameter_mix_H[NUC_A].push_back(-1490.8825763154205);
-  parameter_mix_H[NUC_A].push_back(199.75011133681994);
-
-  parameter_mix_H[NUC_C].push_back(939.818880119217);
-  parameter_mix_H[NUC_C].push_back(-1.4896453390358966);
-  parameter_mix_H[NUC_C].push_back(-1244.5544002570496);
-  parameter_mix_H[NUC_C].push_back(-161.39807673303426);
-  parameter_mix_H[NUC_C].push_back(1276.3623950134195);
-  parameter_mix_H[NUC_C].push_back(-643.3092218228552);
-  parameter_mix_H[NUC_C].push_back(72.76020382604116);
-
-  parameter_mix_H[NUC_G].push_back(1768.4348401191983);
-  parameter_mix_H[NUC_G].push_back(-6.505649866616307);
-  parameter_mix_H[NUC_G].push_back(-2919.4284317003558);
-  parameter_mix_H[NUC_G].push_back(-701.2801052658525);
-  parameter_mix_H[NUC_G].push_back(4464.774614717144);
-  parameter_mix_H[NUC_G].push_back(-2733.2844372652958);
-  parameter_mix_H[NUC_G].push_back(458.1531889137626);
-
-  parameter_mix_H[NUC_T].push_back(1179.3981001192033);
-  parameter_mix_H[NUC_T].push_back(-3.203784925275656);
-  parameter_mix_H[NUC_T].push_back(-1821.2554987637977);
-  parameter_mix_H[NUC_T].push_back(-371.0199326644131);
-  parameter_mix_H[NUC_T].push_back(2604.074226688968);
-  parameter_mix_H[NUC_T].push_back(-1648.1965787713077);
-  parameter_mix_H[NUC_T].push_back(307.29621864363673);
-
-  parameter_mix_H[NUC_U].push_back(956.3442001192267);
-  parameter_mix_H[NUC_U].push_back(-1.7244419263855348);
-  parameter_mix_H[NUC_U].push_back(-1287.9728680572543);
-  parameter_mix_H[NUC_U].push_back(-192.74543950664008);
-  parameter_mix_H[NUC_U].push_back(1459.0676281771237);
-  parameter_mix_H[NUC_U].push_back(-810.0660457870217);
-  parameter_mix_H[NUC_U].push_back(119.81528234719731);
-
-  parameter_vac_H[BB_DNA].push_back(16.47824739319707);
-  parameter_vac_H[BB_DNA].push_back(-0.09407240414195635);
-  parameter_vac_H[BB_DNA].push_back(-25.19577960439791);
-  parameter_vac_H[BB_DNA].push_back(-8.720133837119477);
-  parameter_vac_H[BB_DNA].push_back(45.75828820803292);
-  parameter_vac_H[BB_DNA].push_back(-23.560119659269077);
-  parameter_vac_H[BB_DNA].push_back(1.4997811398328191);
-
-  parameter_vac_H[BB_DNA_T].push_back(4.297328944539057);
-  parameter_vac_H[BB_DNA_T].push_back(0.0014793971885106835);
-  parameter_vac_H[BB_DNA_T].push_back(1.3961088365255596);
-  parameter_vac_H[BB_DNA_T].push_back(0.08974639858979382);
-  parameter_vac_H[BB_DNA_T].push_back(-1.5198099705167643);
-  parameter_vac_H[BB_DNA_T].push_back(-0.12127122359433723);
-  parameter_vac_H[BB_DNA_T].push_back(0.4134601046223602);
-
-  parameter_vac_H[BB_RNA].push_back(21.92710326793066);
-  parameter_vac_H[BB_RNA].push_back(-0.1781378085092803);
-  parameter_vac_H[BB_RNA].push_back(-40.151467186290965);
-  parameter_vac_H[BB_RNA].push_back(-19.511557053569963);
-  parameter_vac_H[BB_RNA].push_back(106.01786678503125);
-  parameter_vac_H[BB_RNA].push_back(-77.89032048514431);
-  parameter_vac_H[BB_RNA].push_back(16.781509031785077);
-
-  parameter_vac_H[BB_RNA_T].push_back(7.038408898933545);
-  parameter_vac_H[BB_RNA_T].push_back(0.005113444477440946);
-  parameter_vac_H[BB_RNA_T].push_back(-0.9042994750631993);
-  parameter_vac_H[BB_RNA_T].push_back(0.4935381067261203);
-  parameter_vac_H[BB_RNA_T].push_back(-2.6690691632060997);
-  parameter_vac_H[BB_RNA_T].push_back(1.542194674116445);
-  parameter_vac_H[BB_RNA_T].push_back(-0.07620283726003232);
-
-  parameter_vac_H[NUC_A].push_back(42.62784088079008);
-  parameter_vac_H[NUC_A].push_back(0.023029085524956062);
-  parameter_vac_H[NUC_A].push_back(-33.22707177498717);
-  parameter_vac_H[NUC_A].push_back(2.6853748510586977);
-  parameter_vac_H[NUC_A].push_back(-1.6632903056381307);
-  parameter_vac_H[NUC_A].push_back(11.905766364022746);
-  parameter_vac_H[NUC_A].push_back(-4.547083459582616);
-
-  parameter_vac_H[NUC_C].push_back(20.830095880790218);
-  parameter_vac_H[NUC_C].push_back(0.01705581077475445);
-  parameter_vac_H[NUC_C].push_back(-8.349724496986925);
-  parameter_vac_H[NUC_C].push_back(1.9324611524563662);
-  parameter_vac_H[NUC_C].push_back(-8.435146583359014);
-  parameter_vac_H[NUC_C].push_back(8.272782028380195);
-  parameter_vac_H[NUC_C].push_back(-1.986670106652034);
-
-  parameter_vac_H[NUC_G].push_back(50.537880880793765);
-  parameter_vac_H[NUC_G].push_back(0.024034618710156812);
-  parameter_vac_H[NUC_G].push_back(-47.95043008271434);
-  parameter_vac_H[NUC_G].push_back(3.143321285647373);
-  parameter_vac_H[NUC_G].push_back(4.298065472139521);
-  parameter_vac_H[NUC_G].push_back(15.855562564275637);
-  parameter_vac_H[NUC_G].push_back(-7.827795326112968);
-
-  parameter_vac_H[NUC_T].push_back(20.20502488079069);
-  parameter_vac_H[NUC_T].push_back(0.033659966153300004);
-  parameter_vac_H[NUC_T].push_back(-6.057999187718756);
-  parameter_vac_H[NUC_T].push_back(4.146969282504351);
-  parameter_vac_H[NUC_T].push_back(-20.664315319574353);
-  parameter_vac_H[NUC_T].push_back(19.982178623201666);
-  parameter_vac_H[NUC_T].push_back(-5.440921587349457);
-
-  parameter_vac_H[NUC_U].push_back(20.958084119209754);
-  parameter_vac_H[NUC_U].push_back(-0.0051641058800526345);
-  parameter_vac_H[NUC_U].push_back(-14.53820782574545);
-  parameter_vac_H[NUC_U].push_back(-0.5276379588249814);
-  parameter_vac_H[NUC_U].push_back(7.060544686769152);
-  parameter_vac_H[NUC_U].push_back(-1.898585198924409);
-  parameter_vac_H[NUC_U].push_back(-0.2150509757998133);
-
-  auto* moldat=plumed.getActionSet().selectLatest<GenericMolInfo*>(this);
-  if( moldat ) {
-    for(unsigned i=0; i<atoms.size(); ++i) {
-      std::string Aname = moldat->getAtomName(atoms[i]);
-      std::string Rname = moldat->getResidueName(atoms[i]);
-      Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
-      if(Rname=="ALA") {
-        atoi[residue_atom[i]]=ALA;
-      } else if(Rname=="ARG") {
-        atoi[residue_atom[i]]=ARG;
-      } else if(Rname=="ASN") {
-        atoi[residue_atom[i]]=ASN;
-      } else if(Rname=="ASP") {
-        atoi[residue_atom[i]]=ASP;
-      } else if(Rname=="CYS") {
-        atoi[residue_atom[i]]=CYS;
-      } else if(Rname=="GLN") {
-        atoi[residue_atom[i]]=GLN;
-      } else if(Rname=="GLU") {
-        atoi[residue_atom[i]]=GLU;
-      } else if(Rname=="GLY") {
-        atoi[residue_atom[i]]=GLY;
-      } else if(Rname=="HIS") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HID") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HIE") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HIP") {
-        atoi[residue_atom[i]]=HIP;
-        // CHARMM NAMING FOR PROTONATION STATES OF HISTIDINE
-      } else if(Rname=="HSD") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HSE") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HSP") {
-        atoi[residue_atom[i]]=HIP;
-      } else if(Rname=="ILE") {
-        atoi[residue_atom[i]]=ILE;
-      } else if(Rname=="LEU") {
-        atoi[residue_atom[i]]=LEU;
-      } else if(Rname=="LYS") {
-        atoi[residue_atom[i]]=LYS;
-      } else if(Rname=="MET") {
-        atoi[residue_atom[i]]=MET;
-      } else if(Rname=="PHE") {
-        atoi[residue_atom[i]]=PHE;
-      } else if(Rname=="PRO") {
-        atoi[residue_atom[i]]=PRO;
-      } else if(Rname=="SER") {
-        atoi[residue_atom[i]]=SER;
-      } else if(Rname=="THR") {
-        atoi[residue_atom[i]]=THR;
-      } else if(Rname=="TRP") {
-        atoi[residue_atom[i]]=TRP;
-      } else if(Rname=="TYR") {
-        atoi[residue_atom[i]]=TYR;
-      } else if(Rname=="VAL") {
-        atoi[residue_atom[i]]=VAL;
-      }
-      // NUCLEIC ACIDS
-      else if(Rname=="G") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="G3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="G5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="U") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="U3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="U5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="A") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="A3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="A5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="C") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="C3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="C5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DG") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DG3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DG5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DT") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DT3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DT5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DA") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DA3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DA5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DC") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DC3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DC5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else error("Residue not known: "+Rname);
+  // NUCLEIC ACIDS
+
+  // BB_PO2 H and D parameters are identical as there is no H or D in the bead.
+  parameter_solv_H[BB_PO2].push_back(575.5201001192197);
+  parameter_solv_H[BB_PO2].push_back(-0.6126595489733864);
+  parameter_solv_H[BB_PO2].push_back(-623.3371092254899);
+  parameter_solv_H[BB_PO2].push_back(-68.05795957022144);
+  parameter_solv_H[BB_PO2].push_back(561.8052621243661);
+  parameter_solv_H[BB_PO2].push_back(-283.39573309540276);
+  parameter_solv_H[BB_PO2].push_back(35.550016980100295);
+
+  parameter_solv_H[BB_DNA].push_back(21211.009600118316);
+  parameter_solv_H[BB_DNA].push_back(-90.18805990529991);
+  parameter_solv_H[BB_DNA].push_back(-39731.13373512149);
+  parameter_solv_H[BB_DNA].push_back(-10920.373563712872);
+  parameter_solv_H[BB_DNA].push_back(72882.21702424981);
+  parameter_solv_H[BB_DNA].push_back(-51747.487078112776);
+  parameter_solv_H[BB_DNA].push_back(11308.678429018755);
+
+  parameter_solv_H[BB_DNA_5].push_back(22737.624100119025);
+  parameter_solv_H[BB_DNA_5].push_back(-102.72714886664161);
+  parameter_solv_H[BB_DNA_5].push_back(-43685.329677789734);
+  parameter_solv_H[BB_DNA_5].push_back(-12564.25937409345);
+  parameter_solv_H[BB_DNA_5].push_back(83454.87540484878);
+  parameter_solv_H[BB_DNA_5].push_back(-60367.15652138887);
+  parameter_solv_H[BB_DNA_5].push_back(13507.333729868991);
+
+  parameter_solv_H[BB_DNA_3].push_back(22737.62410011902);
+  parameter_solv_H[BB_DNA_3].push_back(-101.57816684452251);
+  parameter_solv_H[BB_DNA_3].push_back(-43488.536705576145);
+  parameter_solv_H[BB_DNA_3].push_back(-12345.056184958425);
+  parameter_solv_H[BB_DNA_3].push_back(81963.52364114887);
+  parameter_solv_H[BB_DNA_3].push_back(-58791.59443618196);
+  parameter_solv_H[BB_DNA_3].push_back(13003.199362335583);
+
+  parameter_solv_H[BB_RNA].push_back(23953.752900120977);
+  parameter_solv_H[BB_RNA].push_back(-117.35779348824417);
+  parameter_solv_H[BB_RNA].push_back(-47644.41735332843);
+  parameter_solv_H[BB_RNA].push_back(-14641.556643789861);
+  parameter_solv_H[BB_RNA].push_back(96893.48627050371);
+  parameter_solv_H[BB_RNA].push_back(-72249.62534169303);
+  parameter_solv_H[BB_RNA].push_back(16792.055521055358);
+
+  parameter_solv_H[BB_RNA_5].push_back(25574.406400119024);
+  parameter_solv_H[BB_RNA_5].push_back(-131.99642772933734);
+  parameter_solv_H[BB_RNA_5].push_back(-52136.51404531251);
+  parameter_solv_H[BB_RNA_5].push_back(-16682.14273917604);
+  parameter_solv_H[BB_RNA_5].push_back(110278.01921639398);
+  parameter_solv_H[BB_RNA_5].push_back(-83715.92027818544);
+  parameter_solv_H[BB_RNA_5].push_back(19875.89133770605);
+
+  parameter_solv_H[BB_RNA_3].push_back(25574.406400119027);
+  parameter_solv_H[BB_RNA_3].push_back(-127.96875237036166);
+  parameter_solv_H[BB_RNA_3].push_back(-51407.18391758439);
+  parameter_solv_H[BB_RNA_3].push_back(-15922.900669975606);
+  parameter_solv_H[BB_RNA_3].push_back(105078.5888910626);
+  parameter_solv_H[BB_RNA_3].push_back(-78289.16276190645);
+  parameter_solv_H[BB_RNA_3].push_back(18156.832143441192);
+
+  parameter_solv_H[BASE_A].push_back(13282.562500119211);
+  parameter_solv_H[BASE_A].push_back(-76.45124168404048);
+  parameter_solv_H[BASE_A].push_back(-28376.06994108963);
+  parameter_solv_H[BASE_A].push_back(-9972.910773722022);
+  parameter_solv_H[BASE_A].push_back(65873.86341939073);
+  parameter_solv_H[BASE_A].push_back(-52064.33492910885);
+  parameter_solv_H[BASE_A].push_back(12931.608989412513);
+
+  parameter_solv_H[BASE_C].push_back(10600.76160011891);
+  parameter_solv_H[BASE_C].push_back(-49.1670871249108);
+  parameter_solv_H[BASE_C].push_back(-20239.818742072875);
+  parameter_solv_H[BASE_C].push_back(-6020.278780090207);
+  parameter_solv_H[BASE_C].push_back(39632.13288981881);
+  parameter_solv_H[BASE_C].push_back(-28954.779736165576);
+  parameter_solv_H[BASE_C].push_back(6551.541109526305);
+
+  parameter_solv_H[BASE_G].push_back(15470.384400119934);
+  parameter_solv_H[BASE_G].push_back(-93.8013620200972);
+  parameter_solv_H[BASE_G].push_back(-36188.29687013545);
+  parameter_solv_H[BASE_G].push_back(-13717.685098209471);
+  parameter_solv_H[BASE_G].push_back(95658.18473657136);
+  parameter_solv_H[BASE_G].push_back(-81262.37811451119);
+  parameter_solv_H[BASE_G].push_back(21841.903930943085);
+
+  parameter_solv_H[BASE_T].push_back(17210.81610011936);
+  parameter_solv_H[BASE_T].push_back(-93.10189802920208);
+  parameter_solv_H[BASE_T].push_back(-36466.51927689957);
+  parameter_solv_H[BASE_T].push_back(-12425.55615716932);
+  parameter_solv_H[BASE_T].push_back(83847.427808925);
+  parameter_solv_H[BASE_T].push_back(-66735.64997846584);
+  parameter_solv_H[BASE_T].push_back(16757.3463987507);
+
+  parameter_solv_H[BASE_U].push_back(10909.802500119395);
+  parameter_solv_H[BASE_U].push_back(-46.17712672768298);
+  parameter_solv_H[BASE_U].push_back(-20149.67695512526);
+  parameter_solv_H[BASE_U].push_back(-5590.242961204435);
+  parameter_solv_H[BASE_U].push_back(37169.2740983132);
+  parameter_solv_H[BASE_U].push_back(-26475.631627167604);
+  parameter_solv_H[BASE_U].push_back(5808.201015156168);
+
+  parameter_mix_H[BB_PO2].push_back(80.12660011920252);
+  parameter_mix_H[BB_PO2].push_back(-0.0278885551982023);
+  parameter_mix_H[BB_PO2].push_back(-60.532194918222984);
+  parameter_mix_H[BB_PO2].push_back(-2.976882903409687);
+  parameter_mix_H[BB_PO2].push_back(33.30645116638125);
+  parameter_mix_H[BB_PO2].push_back(-11.601573219761374);
+  parameter_mix_H[BB_PO2].push_back(0.12551046492022422);
+
+  parameter_mix_H[BB_DNA].push_back(712.7621601191935);
+  parameter_mix_H[BB_DNA].push_back(-0.3228709821198571);
+  parameter_mix_H[BB_DNA].push_back(-784.5118228559945);
+  parameter_mix_H[BB_DNA].push_back(-27.196125702249613);
+  parameter_mix_H[BB_DNA].push_back(410.0185035102729);
+  parameter_mix_H[BB_DNA].push_back(-54.453513369320355);
+  parameter_mix_H[BB_DNA].push_back(-44.85506789237683);
+
+  parameter_mix_H[BB_DNA_5].push_back(625.175339965785);
+  parameter_mix_H[BB_DNA_5].push_back(0.2691706617748245);
+  parameter_mix_H[BB_DNA_5].push_back(-582.8721350420001);
+  parameter_mix_H[BB_DNA_5].push_back(46.512408351374326);
+  parameter_mix_H[BB_DNA_5].push_back(-58.93886949899108);
+  parameter_mix_H[BB_DNA_5].push_back(307.29720336085046);
+  parameter_mix_H[BB_DNA_5].push_back(-131.71996309259953);
+
+  parameter_mix_H[BB_DNA_3].push_back(625.1753399401266);
+  parameter_mix_H[BB_DNA_3].push_back(0.08763234414546289);
+  parameter_mix_H[BB_DNA_3].push_back(-606.8067575087485);
+  parameter_mix_H[BB_DNA_3].push_back(20.84427254872218);
+  parameter_mix_H[BB_DNA_3].push_back(92.53523123608991);
+  parameter_mix_H[BB_DNA_3].push_back(162.04688035654937);
+  parameter_mix_H[BB_DNA_3].push_back(-89.13571774638052);
+
+  parameter_mix_H[BB_RNA].push_back(936.9775801191857);
+  parameter_mix_H[BB_RNA].push_back(-1.3233686929680253);
+  parameter_mix_H[BB_RNA].push_back(-1212.1627155263773);
+  parameter_mix_H[BB_RNA].push_back(-141.35324744384351);
+  parameter_mix_H[BB_RNA].push_back(1155.8281658363026);
+  parameter_mix_H[BB_RNA].push_back(-548.9340055857343);
+  parameter_mix_H[BB_RNA].push_back(50.81734777881503);
+
+  parameter_mix_H[BB_RNA_5].push_back(848.5355201165631);
+  parameter_mix_H[BB_RNA_5].push_back(-0.49570338490120175);
+  parameter_mix_H[BB_RNA_5].push_back(-976.1033073783973);
+  parameter_mix_H[BB_RNA_5].push_back(-32.943532187986605);
+  parameter_mix_H[BB_RNA_5].push_back(475.66177061923884);
+  parameter_mix_H[BB_RNA_5].push_back(17.51955845824258);
+  parameter_mix_H[BB_RNA_5].push_back(-96.74451972314769);
+
+  parameter_mix_H[BB_RNA_3].push_back(848.5355201192122);
+  parameter_mix_H[BB_RNA_3].push_back(-0.8301109354355396);
+  parameter_mix_H[BB_RNA_3].push_back(-1019.9524389785406);
+  parameter_mix_H[BB_RNA_3].push_back(-84.1388451424885);
+  parameter_mix_H[BB_RNA_3].push_back(787.1277245040931);
+  parameter_mix_H[BB_RNA_3].push_back(-294.67807432795627);
+  parameter_mix_H[BB_RNA_3].push_back(-1.3214626461251089);
+
+  parameter_mix_H[BASE_A].push_back(1504.9345001191857);
+  parameter_mix_H[BASE_A].push_back(-3.5306888452552663);
+  parameter_mix_H[BASE_A].push_back(-2234.3933572775572);
+  parameter_mix_H[BASE_A].push_back(-380.0255208494757);
+  parameter_mix_H[BASE_A].push_back(2726.27802432048);
+  parameter_mix_H[BASE_A].push_back(-1490.8825754968443);
+  parameter_mix_H[BASE_A].push_back(199.7501110740159);
+
+  parameter_mix_H[BASE_C].push_back(939.8188801192172);
+  parameter_mix_H[BASE_C].push_back(-1.489638186262854);
+  parameter_mix_H[BASE_C].push_back(-1244.5515798554075);
+  parameter_mix_H[BASE_C].push_back(-161.3972705672055);
+  parameter_mix_H[BASE_C].push_back(1276.3568466722545);
+  parameter_mix_H[BASE_C].push_back(-643.3057776225742);
+  parameter_mix_H[BASE_C].push_back(72.75963113826273);
+
+  parameter_mix_H[BASE_G].push_back(1768.434840119199);
+  parameter_mix_H[BASE_G].push_back(-6.505347007077434);
+  parameter_mix_H[BASE_G].push_back(-2919.3856777898427);
+  parameter_mix_H[BASE_G].push_back(-701.2456464463938);
+  parameter_mix_H[BASE_G].push_back(4464.594230284102);
+  parameter_mix_H[BASE_G].push_back(-2733.138521295608);
+  parameter_mix_H[BASE_G].push_back(458.1177706235891);
+
+  parameter_mix_H[BASE_T].push_back(1179.3981001192033);
+  parameter_mix_H[BASE_T].push_back(-3.2037849252756527);
+  parameter_mix_H[BASE_T].push_back(-1821.255498763799);
+  parameter_mix_H[BASE_T].push_back(-371.01993266441303);
+  parameter_mix_H[BASE_T].push_back(2604.074226688971);
+  parameter_mix_H[BASE_T].push_back(-1648.1965787713084);
+  parameter_mix_H[BASE_T].push_back(307.2962186436368);
+
+  parameter_mix_H[BASE_U].push_back(956.3442001192266);
+  parameter_mix_H[BASE_U].push_back(-1.724458000760567);
+  parameter_mix_H[BASE_U].push_back(-1287.9746970192687);
+  parameter_mix_H[BASE_U].push_back(-192.74748379510373);
+  parameter_mix_H[BASE_U].push_back(1459.0789258833893);
+  parameter_mix_H[BASE_U].push_back(-810.0763075080915);
+  parameter_mix_H[BASE_U].push_back(119.81810290248339);
+
+  parameter_vac_H[BB_PO2].push_back(2.7889001116093275);
+  parameter_vac_H[BB_PO2].push_back(-0.00011178884266113128);
+  parameter_vac_H[BB_PO2].push_back(-1.1702605818380667);
+  parameter_vac_H[BB_PO2].push_back(-0.011278044036819933);
+  parameter_vac_H[BB_PO2].push_back(0.3214006584089025);
+  parameter_vac_H[BB_PO2].push_back(-0.04097165983591666);
+  parameter_vac_H[BB_PO2].push_back(-0.017525098100539722);
+
+  parameter_vac_H[BB_DNA].push_back(5.987809026456476);
+  parameter_vac_H[BB_DNA].push_back(9.945454528827912e-05);
+  parameter_vac_H[BB_DNA].push_back(-1.1884708569330031);
+  parameter_vac_H[BB_DNA].push_back(-0.007457733256362841);
+  parameter_vac_H[BB_DNA].push_back(0.05666858781418339);
+  parameter_vac_H[BB_DNA].push_back(-0.15158797629971757);
+  parameter_vac_H[BB_DNA].push_back(0.11642340861329734);
+
+  parameter_vac_H[BB_DNA_5].push_back(4.297328944539055);
+  parameter_vac_H[BB_DNA_5].push_back(0.0014793971885106831);
+  parameter_vac_H[BB_DNA_5].push_back(1.3961088365255605);
+  parameter_vac_H[BB_DNA_5].push_back(0.08974639858979384);
+  parameter_vac_H[BB_DNA_5].push_back(-1.5198099705167643);
+  parameter_vac_H[BB_DNA_5].push_back(-0.12127122359433733);
+  parameter_vac_H[BB_DNA_5].push_back(0.4134601046223601);
+
+  parameter_vac_H[BB_DNA_3].push_back(4.297328886488132);
+  parameter_vac_H[BB_DNA_3].push_back(0.0041802954281271905);
+  parameter_vac_H[BB_DNA_3].push_back(1.6065462295705266);
+  parameter_vac_H[BB_DNA_3].push_back(0.4399805535688805);
+  parameter_vac_H[BB_DNA_3].push_back(-3.3806711791929804);
+  parameter_vac_H[BB_DNA_3].push_back(1.6729551563628675);
+  parameter_vac_H[BB_DNA_3].push_back(-0.10911063067909885);
+
+  parameter_vac_H[BB_RNA].push_back(9.162728984394093);
+  parameter_vac_H[BB_RNA].push_back(0.00019952321584579868);
+  parameter_vac_H[BB_RNA].push_back(-4.744748946331966);
+  parameter_vac_H[BB_RNA].push_back(0.025106563403946364);
+  parameter_vac_H[BB_RNA].push_back(1.2302956694109803);
+  parameter_vac_H[BB_RNA].push_back(0.12359062278096915);
+  parameter_vac_H[BB_RNA].push_back(-0.1725633367685285);
+
+  parameter_vac_H[BB_RNA_5].push_back(7.038408898671503);
+  parameter_vac_H[BB_RNA_5].push_back(0.005106788424920148);
+  parameter_vac_H[BB_RNA_5].push_back(-0.8981588221803118);
+  parameter_vac_H[BB_RNA_5].push_back(0.4922588155214312);
+  parameter_vac_H[BB_RNA_5].push_back(-2.6667853454023644);
+  parameter_vac_H[BB_RNA_5].push_back(1.533316567240718);
+  parameter_vac_H[BB_RNA_5].push_back(-0.07199604869737707);
+
+  parameter_vac_H[BB_RNA_3].push_back(7.038408892621863);
+  parameter_vac_H[BB_RNA_3].push_back(0.002993083907266898);
+  parameter_vac_H[BB_RNA_3].push_back(-1.3626596831098492);
+  parameter_vac_H[BB_RNA_3].push_back(0.3138856961130113);
+  parameter_vac_H[BB_RNA_3].push_back(-1.684185014289391);
+  parameter_vac_H[BB_RNA_3].push_back(1.1862168720864616);
+  parameter_vac_H[BB_RNA_3].push_back(-0.1443894172417523);
+
+  parameter_vac_H[BASE_A].push_back(42.62784088079008);
+  parameter_vac_H[BASE_A].push_back(0.02302908536431516);
+  parameter_vac_H[BASE_A].push_back(-33.22707177297222);
+  parameter_vac_H[BASE_A].push_back(2.6853748424439834);
+  parameter_vac_H[BASE_A].push_back(-1.6632902891624768);
+  parameter_vac_H[BASE_A].push_back(11.905766349515268);
+  parameter_vac_H[BASE_A].push_back(-4.547083454788805);
+
+  parameter_vac_H[BASE_C].push_back(20.83009588079022);
+  parameter_vac_H[BASE_C].push_back(0.017055822321768378);
+  parameter_vac_H[BASE_C].push_back(-8.349634734370916);
+  parameter_vac_H[BASE_C].push_back(1.9324634367723073);
+  parameter_vac_H[BASE_C].push_back(-8.435199734060882);
+  parameter_vac_H[BASE_C].push_back(8.272798368731268);
+  parameter_vac_H[BASE_C].push_back(-1.986671440757263);
+
+  parameter_vac_H[BASE_G].push_back(50.53788088079374);
+  parameter_vac_H[BASE_G].push_back(0.024035597617780367);
+  parameter_vac_H[BASE_G].push_back(-47.94916639302998);
+  parameter_vac_H[BASE_G].push_back(3.143375731466498);
+  parameter_vac_H[BASE_G].push_back(4.297009866708155);
+  parameter_vac_H[BASE_G].push_back(15.855448505050578);
+  parameter_vac_H[BASE_G].push_back(-7.827484135873966);
+
+  parameter_vac_H[BASE_T].push_back(20.20502488079069);
+  parameter_vac_H[BASE_T].push_back(0.033659966153300002);
+  parameter_vac_H[BASE_T].push_back(-6.057999187718758);
+  parameter_vac_H[BASE_T].push_back(4.146969282504351);
+  parameter_vac_H[BASE_T].push_back(-20.664315319574357);
+  parameter_vac_H[BASE_T].push_back(19.982178623201648);
+  parameter_vac_H[BASE_T].push_back(-5.440921587349456);
+
+  parameter_vac_H[BASE_U].push_back(20.958084119209754);
+  parameter_vac_H[BASE_U].push_back(-0.005164660707148803);
+  parameter_vac_H[BASE_U].push_back(-14.53831312442302);
+  parameter_vac_H[BASE_U].push_back(-0.5276995756310442);
+  parameter_vac_H[BASE_U].push_back(7.060900707522138);
+  parameter_vac_H[BASE_U].push_back(-1.8988408480951036);
+  parameter_vac_H[BASE_U].push_back(-0.215000567681094);
+
+  for(unsigned i=0; i<atoms.size(); ++i) {
+    std::string Aname = pdb.getAtomName(atoms[i]);
+    std::string Rname = pdb.getResidueName(atoms[i]);
+    Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
+    if(Rname=="ALA") {
+      atoi[residue_atom[i]]=ALA;
+    } else if(Rname=="ARG") {
+      atoi[residue_atom[i]]=ARG;
+    } else if(Rname=="ASN") {
+      atoi[residue_atom[i]]=ASN;
+    } else if(Rname=="ASP") {
+      atoi[residue_atom[i]]=ASP;
+    } else if(Rname=="CYS") {
+      atoi[residue_atom[i]]=CYS;
+    } else if(Rname=="GLN") {
+      atoi[residue_atom[i]]=GLN;
+    } else if(Rname=="GLU") {
+      atoi[residue_atom[i]]=GLU;
+    } else if(Rname=="GLY") {
+      atoi[residue_atom[i]]=GLY;
+    } else if(Rname=="HIS") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HID") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HIE") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HIP") {
+      atoi[residue_atom[i]]=HIP;
+      // CHARMM NAMING FOR PROTONATION STATES OF HISTIDINE
+    } else if(Rname=="HSD") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HSE") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HSP") {
+      atoi[residue_atom[i]]=HIP;
+    } else if(Rname=="ILE") {
+      atoi[residue_atom[i]]=ILE;
+    } else if(Rname=="LEU") {
+      atoi[residue_atom[i]]=LEU;
+    } else if(Rname=="LYS") {
+      atoi[residue_atom[i]]=LYS;
+    } else if(Rname=="MET") {
+      atoi[residue_atom[i]]=MET;
+    } else if(Rname=="PHE") {
+      atoi[residue_atom[i]]=PHE;
+    } else if(Rname=="PRO") {
+      atoi[residue_atom[i]]=PRO;
+    } else if(Rname=="SER") {
+      atoi[residue_atom[i]]=SER;
+    } else if(Rname=="THR") {
+      atoi[residue_atom[i]]=THR;
+    } else if(Rname=="TRP") {
+      atoi[residue_atom[i]]=TRP;
+    } else if(Rname=="TYR") {
+      atoi[residue_atom[i]]=TYR;
+    } else if(Rname=="VAL") {
+      atoi[residue_atom[i]]=VAL;
     }
-  } else {
-    error("MOLINFO DATA not found\n");
+    // NUCLEIC ACIDS
+    // nucleobases are not automatically populated as an additional check on the health of the PDB.
+    // RNA - G
+    else if(Rname=="G") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if( Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                 Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                 Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                 Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - G3
+    } else if(Rname=="G3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - G5
+    } else if(Rname=="G5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U
+    } else if(Rname=="U") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if( Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                 Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                 Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U3
+    } else if(Rname=="U3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U5
+    } else if(Rname=="U5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A
+    } else if(Rname=="A") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A3
+    } else if(Rname=="A3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A5
+    } else if(Rname=="A5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C
+    } else if(Rname=="C") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C3
+    } else if(Rname=="C3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C5
+    } else if(Rname=="C5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G
+    } else if(Rname=="DG") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G3
+    } else if(Rname=="DG3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G5
+    } else if(Rname=="DG5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T
+    } else if(Rname=="DT") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T3
+    } else if(Rname=="DT3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T5
+    } else if(Rname=="DT5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A
+    } else if(Rname=="DA") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A3
+    } else if(Rname=="DA3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A5
+    } else if(Rname=="DA5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C
+    } else if(Rname=="DC") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C3
+    } else if(Rname=="DC3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C5
+    } else if(Rname=="DC5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+    } else error("Residue not known: "+Rname);
   }
 }
 
-void SAXS::getOnebeadparam_sansD(const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_D, std::vector<std::vector<long double> > &parameter_mix_D)
+void SAXS::getOnebeadparam_sansD(const PDB &pdb, const std::vector<AtomNumber> &atoms, std::vector<std::vector<long double> > &parameter_vac_D, std::vector<std::vector<long double> > &parameter_mix_D)
 { // parameter_solv is identical in SAXS/SANS_H/SANS_D since it depends exclusively on param_v. For that reason we kept param_solv only in SAXS and SANS_H.
   parameter_mix_D[TRP].push_back(8105.740500119327);
   parameter_mix_D[TRP].push_back(-41.785616935469804);
@@ -5129,481 +5794,660 @@ void SAXS::getOnebeadparam_sansD(const std::vector<AtomNumber> &atoms, std::vect
   parameter_vac_D[HIS].push_back(-538.2592043545858);
   parameter_vac_D[HIS].push_back(132.17357375729733);
 
-  //NUCLEIC ACIDS
-
-  parameter_mix_D[BB_DNA].push_back(3925.1509944955465);
-  parameter_mix_D[BB_DNA].push_back(-23.037082164516175);
-  parameter_mix_D[BB_DNA].push_back(-8587.721421330647);
-  parameter_mix_D[BB_DNA].push_back(-3239.9248619239015);
-  parameter_mix_D[BB_DNA].push_back(21976.774615122114);
-  parameter_mix_D[BB_DNA].push_back(-18396.117770040608);
-  parameter_mix_D[BB_DNA].push_back(4877.683022394562);
-
-  parameter_mix_D[BB_DNA_T].push_back(3136.73358011921);
-  parameter_mix_D[BB_DNA_T].push_back(-10.023435855160422);
-  parameter_mix_D[BB_DNA_T].push_back(-5208.92166636817);
-  parameter_mix_D[BB_DNA_T].push_back(-1160.440353944022);
-  parameter_mix_D[BB_DNA_T].push_back(7962.5984214487235);
-  parameter_mix_D[BB_DNA_T].push_back(-5149.059857691851);
-  parameter_mix_D[BB_DNA_T].push_back(984.5217027570119);
-
-  parameter_mix_D[BB_RNA].push_back(4299.245017261551);
-  parameter_mix_D[BB_RNA].push_back(-24.228019532060994);
-  parameter_mix_D[BB_RNA].push_back(-10207.653084861204);
-  parameter_mix_D[BB_RNA].push_back(-3953.1845475577225);
-  parameter_mix_D[BB_RNA].push_back(28931.982147212813);
-  parameter_mix_D[BB_RNA].push_back(-25764.079221209533);
-  parameter_mix_D[BB_RNA].push_back(7271.83350611749);
-
-  parameter_mix_D[BB_RNA_T].push_back(3512.1630401192215);
-  parameter_mix_D[BB_RNA_T].push_back(-14.19633477695286);
-  parameter_mix_D[BB_RNA_T].push_back(-6294.560150830983);
-  parameter_mix_D[BB_RNA_T].push_back(-1690.061464529993);
-  parameter_mix_D[BB_RNA_T].push_back(11197.566650984993);
-  parameter_mix_D[BB_RNA_T].push_back(-7810.507589717869);
-  parameter_mix_D[BB_RNA_T].push_back(1663.4177816456274);
-
-  parameter_mix_D[NUC_A].push_back(2464.7365001192284);
-  parameter_mix_D[NUC_A].push_back(-12.127452043228082);
-  parameter_mix_D[NUC_A].push_back(-4710.6612566327485);
-  parameter_mix_D[NUC_A].push_back(-1462.6964144324975);
-  parameter_mix_D[NUC_A].push_back(9451.725576336166);
-  parameter_mix_D[NUC_A].push_back(-6883.018480341064);
-  parameter_mix_D[NUC_A].push_back(1540.1526601031178);
-
-  parameter_mix_D[NUC_C].push_back(1797.2697601191687);
-  parameter_mix_D[NUC_C].push_back(-5.9638603816967315);
-  parameter_mix_D[NUC_C].push_back(-2955.0800364365164);
-  parameter_mix_D[NUC_C].push_back(-689.4547434078563);
-  parameter_mix_D[NUC_C].push_back(4665.917583661456);
-  parameter_mix_D[NUC_C].push_back(-3051.461194919018);
-  parameter_mix_D[NUC_C].push_back(590.219845818562);
-
-  parameter_mix_D[NUC_G].push_back(2804.2714801190496);
-  parameter_mix_D[NUC_G].push_back(-16.92841926853241);
-  parameter_mix_D[NUC_G].push_back(-5989.907504817204);
-  parameter_mix_D[NUC_G].push_back(-2275.552885725447);
-  parameter_mix_D[NUC_G].push_back(15008.272395931077);
-  parameter_mix_D[NUC_G].push_back(-12287.957381611614);
-  parameter_mix_D[NUC_G].push_back(3173.116274737582);
-
-  parameter_mix_D[NUC_T].push_back(2545.0860001192113);
-  parameter_mix_D[NUC_T].push_back(-10.975141620541729);
-  parameter_mix_D[NUC_T].push_back(-4636.058358764444);
-  parameter_mix_D[NUC_T].push_back(-1340.3746388296136);
-  parameter_mix_D[NUC_T].push_back(8850.604320505428);
-  parameter_mix_D[NUC_T].push_back(-6421.852532013675);
-  parameter_mix_D[NUC_T].push_back(1443.371517335905);
-
-  parameter_mix_D[NUC_U].push_back(1608.7389001192062);
-  parameter_mix_D[NUC_U].push_back(-3.981671364286256);
-  parameter_mix_D[NUC_U].push_back(-2411.0551018290575);
-  parameter_mix_D[NUC_U].push_back(-451.821872432783);
-  parameter_mix_D[NUC_U].push_back(3220.4320561128593);
-  parameter_mix_D[NUC_U].push_back(-1944.2424379637323);
-  parameter_mix_D[NUC_U].push_back(332.9233838866816);
-
-  parameter_vac_D[BB_DNA].push_back(132.56232361650302);
-  parameter_vac_D[BB_DNA].push_back(-0.7012628045850503);
-  parameter_vac_D[BB_DNA].push_back(-250.9569884128273);
-  parameter_vac_D[BB_DNA].push_back(-88.4064411316658);
-  parameter_vac_D[BB_DNA].push_back(565.0674698052537);
-  parameter_vac_D[BB_DNA].push_back(-440.61214800295573);
-  parameter_vac_D[BB_DNA].push_back(107.87647495353332);
-
-  parameter_vac_D[BB_DNA_T].push_back(108.18080111920679);
-  parameter_vac_D[BB_DNA_T].push_back(-0.2055953690887979);
-  parameter_vac_D[BB_DNA_T].push_back(-150.79248921572346);
-  parameter_vac_D[BB_DNA_T].push_back(-22.700459516383205);
-  parameter_vac_D[BB_DNA_T].push_back(172.25998516555276);
-  parameter_vac_D[BB_DNA_T].push_back(-93.49831248076923);
-  parameter_vac_D[BB_DNA_T].push_back(12.867661230942868);
-
-  parameter_vac_D[BB_RNA].push_back(144.27238132437077);
-  parameter_vac_D[BB_RNA].push_back(-0.8780680496442759);
-  parameter_vac_D[BB_RNA].push_back(-300.3452042647037);
-  parameter_vac_D[BB_RNA].push_back(-121.92484678276962);
-  parameter_vac_D[BB_RNA].push_back(801.6119483661165);
-  parameter_vac_D[BB_RNA].push_back(-680.0454501999604);
-  parameter_vac_D[BB_RNA].push_back(182.89378334705816);
-
-  parameter_vac_D[BB_RNA_T].push_back(120.58236111920614);
-  parameter_vac_D[BB_RNA_T].push_back(-0.3403638182676453);
-  parameter_vac_D[BB_RNA_T].push_back(-186.1102329248631);
-  parameter_vac_D[BB_RNA_T].push_back(-38.50588411925877);
-  parameter_vac_D[BB_RNA_T].push_back(266.30749848843294);
-  parameter_vac_D[BB_RNA_T].push_back(-164.7892142818196);
-  parameter_vac_D[BB_RNA_T].push_back(29.082028288381924);
-
-  parameter_vac_D[NUC_A].push_back(114.34024911921);
-  parameter_vac_D[NUC_A].push_back(-0.413666591719303);
-  parameter_vac_D[NUC_A].push_back(-192.33138384814154);
-  parameter_vac_D[NUC_A].push_back(-46.74428306003768);
-  parameter_vac_D[NUC_A].push_back(312.9511030850069);
-  parameter_vac_D[NUC_A].push_back(-199.63499625315808);
-  parameter_vac_D[NUC_A].push_back(36.159386928215255);
-
-  parameter_vac_D[NUC_C].push_back(76.17798411921166);
-  parameter_vac_D[NUC_C].push_back(-0.14444744340261603);
-  parameter_vac_D[NUC_C].push_back(-102.66881202108885);
-  parameter_vac_D[NUC_C].push_back(-15.81375767214741);
-  parameter_vac_D[NUC_C].push_back(119.63435441701304);
-  parameter_vac_D[NUC_C].push_back(-64.22245680799759);
-  parameter_vac_D[NUC_C].push_back(8.351923561271857);
-
-  parameter_vac_D[NUC_G].push_back(127.08052911921959);
-  parameter_vac_D[NUC_G].push_back(-0.7137693214489934);
-  parameter_vac_D[NUC_G].push_back(-239.68089266830444);
-  parameter_vac_D[NUC_G].push_back(-88.5399551239358);
-  parameter_vac_D[NUC_G].push_back(556.7457528640539);
-  parameter_vac_D[NUC_G].push_back(-432.04233903674265);
-  parameter_vac_D[NUC_G].push_back(104.41260641821636);
-
-  parameter_vac_D[NUC_T].push_back(94.09000011920868);
-  parameter_vac_D[NUC_T].push_back(-0.27147149980458524);
-  parameter_vac_D[NUC_T].push_back(-143.65649702254169);
-  parameter_vac_D[NUC_T].push_back(-30.861235738371906);
-  parameter_vac_D[NUC_T].push_back(212.3643014774958);
-  parameter_vac_D[NUC_T].push_back(-133.06675501066277);
-  parameter_vac_D[NUC_T].push_back(23.951588200687087);
-
-  parameter_vac_D[NUC_U].push_back(59.30540111665802);
-  parameter_vac_D[NUC_U].push_back(-0.06146898855314941);
-  parameter_vac_D[NUC_U].push_back(-67.4367796706526);
-  parameter_vac_D[NUC_U].push_back(-6.625254157204868);
-  parameter_vac_D[NUC_U].push_back(58.36993223927308);
-  parameter_vac_D[NUC_U].push_back(-26.230290594990475);
-  parameter_vac_D[NUC_U].push_back(2.0612018169924777);
-
-  auto* moldat=plumed.getActionSet().selectLatest<GenericMolInfo*>(this);
-  if( moldat ) {
-    for(unsigned i=0; i<atoms.size(); ++i) {
-      std::string Aname = moldat->getAtomName(atoms[i]);
-      std::string Rname = moldat->getResidueName(atoms[i]);
-      Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
-      if(Rname=="ALA") {
-        atoi[residue_atom[i]]=ALA;
-      } else if(Rname=="ARG") {
-        atoi[residue_atom[i]]=ARG;
-      } else if(Rname=="ASN") {
-        atoi[residue_atom[i]]=ASN;
-      } else if(Rname=="ASP") {
-        atoi[residue_atom[i]]=ASP;
-      } else if(Rname=="CYS") {
-        atoi[residue_atom[i]]=CYS;
-      } else if(Rname=="GLN") {
-        atoi[residue_atom[i]]=GLN;
-      } else if(Rname=="GLU") {
-        atoi[residue_atom[i]]=GLU;
-      } else if(Rname=="GLY") {
-        atoi[residue_atom[i]]=GLY;
-      } else if(Rname=="HIS") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HID") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HIE") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HIP") {
-        atoi[residue_atom[i]]=HIP;
-        // CHARMM NAMING FOR PROTONATION STATES OF HISTIDINE
-      } else if(Rname=="HSD") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HSE") {
-        atoi[residue_atom[i]]=HIS;
-      } else if(Rname=="HSP") {
-        atoi[residue_atom[i]]=HIP;
-      } else if(Rname=="ILE") {
-        atoi[residue_atom[i]]=ILE;
-      } else if(Rname=="LEU") {
-        atoi[residue_atom[i]]=LEU;
-      } else if(Rname=="LYS") {
-        atoi[residue_atom[i]]=LYS;
-      } else if(Rname=="MET") {
-        atoi[residue_atom[i]]=MET;
-      } else if(Rname=="PHE") {
-        atoi[residue_atom[i]]=PHE;
-      } else if(Rname=="PRO") {
-        atoi[residue_atom[i]]=PRO;
-      } else if(Rname=="SER") {
-        atoi[residue_atom[i]]=SER;
-      } else if(Rname=="THR") {
-        atoi[residue_atom[i]]=THR;
-      } else if(Rname=="TRP") {
-        atoi[residue_atom[i]]=TRP;
-      } else if(Rname=="TYR") {
-        atoi[residue_atom[i]]=TYR;
-      } else if(Rname=="VAL") {
-        atoi[residue_atom[i]]=VAL;
-      }
-      // NUCLEIC ACIDS
-      else if(Rname=="G") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="G3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="G5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="U") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="U3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="U5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_U;
-        }
-      } else if(Rname=="A") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="A3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="A5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="C") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="C3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="C5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_RNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DG") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DG3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DG5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_G;
-        }
-      } else if(Rname=="DT") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DT3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DT5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_T;
-        }
-      } else if(Rname=="DA") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DA3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DA5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_A;
-        }
-      } else if(Rname=="DC") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DC3") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else if(Rname=="DC5") {
-        if(Aname=="P" || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
-            Aname=="O5'" || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'" ||
-            Aname=="O3'" || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'" ||
-            Aname=="C1'" || Aname=="H5'" || Aname=="H5''" || Aname=="H4'" ||
-            Aname=="H3'" || Aname=="H2'" || Aname=="H2''" || Aname=="H1'" ||
-            Aname=="HO5'"|| Aname=="HO3'"|| Aname=="HO2'" ) {
-          atoi[residue_atom[i]]=BB_DNA_T;
-        } else {
-          atoi[residue_atom[i]]=NUC_C;
-        }
-      } else error("Residue not known: "+Rname);
+  // NUCLEIC ACIDS
+
+  parameter_mix_D[BB_PO2].push_back(80.12660011920252);
+  parameter_mix_D[BB_PO2].push_back(-0.02788855519820236);
+  parameter_mix_D[BB_PO2].push_back(-60.53219491822279);
+  parameter_mix_D[BB_PO2].push_back(-2.9768829034096806);
+  parameter_mix_D[BB_PO2].push_back(33.30645116638123);
+  parameter_mix_D[BB_PO2].push_back(-11.601573219761375);
+  parameter_mix_D[BB_PO2].push_back(0.12551046492022438);
+
+  parameter_mix_D[BB_DNA].push_back(2835.3195201193003);
+  parameter_mix_D[BB_DNA].push_back(-7.954301723608173);
+  parameter_mix_D[BB_DNA].push_back(-4509.325563460958);
+  parameter_mix_D[BB_DNA].push_back(-909.1870692311344);
+  parameter_mix_D[BB_DNA].push_back(6375.156903893768);
+  parameter_mix_D[BB_DNA].push_back(-3956.4787847570715);
+  parameter_mix_D[BB_DNA].push_back(708.9872879613656);
+
+  parameter_mix_D[BB_DNA_5].push_back(3136.73358011921);
+  parameter_mix_D[BB_DNA_5].push_back(-10.023435855160427);
+  parameter_mix_D[BB_DNA_5].push_back(-5208.921666368173);
+  parameter_mix_D[BB_DNA_5].push_back(-1160.4403539440214);
+  parameter_mix_D[BB_DNA_5].push_back(7962.598421448727);
+  parameter_mix_D[BB_DNA_5].push_back(-5149.059857691847);
+  parameter_mix_D[BB_DNA_5].push_back(984.5217027570121);
+
+  parameter_mix_D[BB_DNA_3].push_back(3136.73358011921);
+  parameter_mix_D[BB_DNA_3].push_back(-9.618834865806274);
+  parameter_mix_D[BB_DNA_3].push_back(-5164.249220443828);
+  parameter_mix_D[BB_DNA_3].push_back(-1103.2721475326382);
+  parameter_mix_D[BB_DNA_3].push_back(7633.46089052312);
+  parameter_mix_D[BB_DNA_3].push_back(-4826.171688395644);
+  parameter_mix_D[BB_DNA_3].push_back(888.1820863683546);
+
+  parameter_mix_D[BB_RNA].push_back(3192.5955601188807);
+  parameter_mix_D[BB_RNA].push_back(-11.475781582628308);
+  parameter_mix_D[BB_RNA].push_back(-5486.264576931735);
+  parameter_mix_D[BB_RNA].push_back(-1344.2878288415961);
+  parameter_mix_D[BB_RNA].push_back(9035.26109892441);
+  parameter_mix_D[BB_RNA].push_back(-6068.471909763036);
+  parameter_mix_D[BB_RNA].push_back(1226.3696076463866);
+
+  parameter_mix_D[BB_RNA_5].push_back(3512.1630401192215);
+  parameter_mix_D[BB_RNA_5].push_back(-14.191020069433975);
+  parameter_mix_D[BB_RNA_5].push_back(-6293.687102187508);
+  parameter_mix_D[BB_RNA_5].push_back(-1689.3688494490984);
+  parameter_mix_D[BB_RNA_5].push_back(11193.448566821942);
+  parameter_mix_D[BB_RNA_5].push_back(-7806.9064399949375);
+  parameter_mix_D[BB_RNA_5].push_back(1662.4594983069844);
+
+  parameter_mix_D[BB_RNA_3].push_back(3512.1630401192215);
+  parameter_mix_D[BB_RNA_3].push_back(-12.978118135595812);
+  parameter_mix_D[BB_RNA_3].push_back(-6149.290195451877);
+  parameter_mix_D[BB_RNA_3].push_back(-1515.8309761505627);
+  parameter_mix_D[BB_RNA_3].push_back(10176.605450440278);
+  parameter_mix_D[BB_RNA_3].push_back(-6813.250569884159);
+  parameter_mix_D[BB_RNA_3].push_back(1366.823518955858);
+
+  parameter_mix_D[BASE_A].push_back(2464.736500119229);
+  parameter_mix_D[BASE_A].push_back(-12.127452038444783);
+  parameter_mix_D[BASE_A].push_back(-4710.661256689607);
+  parameter_mix_D[BASE_A].push_back(-1462.6964141954452);
+  parameter_mix_D[BASE_A].push_back(9451.725575888277);
+  parameter_mix_D[BASE_A].push_back(-6883.018479948857);
+  parameter_mix_D[BASE_A].push_back(1540.1526599737797);
+
+  parameter_mix_D[BASE_C].push_back(1797.2697601191685);
+  parameter_mix_D[BASE_C].push_back(-5.963855532295215);
+  parameter_mix_D[BASE_C].push_back(-2955.077717756034);
+  parameter_mix_D[BASE_C].push_back(-689.4543508746372);
+  parameter_mix_D[BASE_C].push_back(4665.914740532565);
+  parameter_mix_D[BASE_C].push_back(-3051.4605913706982);
+  parameter_mix_D[BASE_C].push_back(590.2201952719585);
+
+  parameter_mix_D[BASE_G].push_back(2804.271480119049);
+  parameter_mix_D[BASE_G].push_back(-16.928072935469974);
+  parameter_mix_D[BASE_G].push_back(-5989.82519987899);
+  parameter_mix_D[BASE_G].push_back(-2275.490326521775);
+  parameter_mix_D[BASE_G].push_back(15007.832401865428);
+  parameter_mix_D[BASE_G].push_back(-12287.520690325606);
+  parameter_mix_D[BASE_G].push_back(3172.98306575258);
+
+  parameter_mix_D[BASE_T].push_back(2545.0860001192113);
+  parameter_mix_D[BASE_T].push_back(-10.975141620541738);
+  parameter_mix_D[BASE_T].push_back(-4636.058358764447);
+  parameter_mix_D[BASE_T].push_back(-1340.3746388296138);
+  parameter_mix_D[BASE_T].push_back(8850.604320505428);
+  parameter_mix_D[BASE_T].push_back(-6421.852532013674);
+  parameter_mix_D[BASE_T].push_back(1443.371517335904);
+
+  parameter_mix_D[BASE_U].push_back(1608.7389001192062);
+  parameter_mix_D[BASE_U].push_back(-3.9816849036181434);
+  parameter_mix_D[BASE_U].push_back(-2411.056432130769);
+  parameter_mix_D[BASE_U].push_back(-451.8236361945487);
+  parameter_mix_D[BASE_U].push_back(3220.4418252803644);
+  parameter_mix_D[BASE_U].push_back(-1944.2515577994325);
+  parameter_mix_D[BASE_U].push_back(332.9259542628691);
+
+  parameter_vac_D[BB_PO2].push_back(2.7889001116093284);
+  parameter_vac_D[BB_PO2].push_back(-0.00011178884266113128);
+  parameter_vac_D[BB_PO2].push_back(-1.1702605818380654);
+  parameter_vac_D[BB_PO2].push_back(-0.011278044036819927);
+  parameter_vac_D[BB_PO2].push_back(0.3214006584089024);
+  parameter_vac_D[BB_PO2].push_back(-0.04097165983591666);
+  parameter_vac_D[BB_PO2].push_back(-0.017525098100539684);
+
+  parameter_vac_D[BB_DNA].push_back(94.75075611920529);
+  parameter_vac_D[BB_DNA].push_back(-0.13973533952241124);
+  parameter_vac_D[BB_DNA].push_back(-123.45402430039046);
+  parameter_vac_D[BB_DNA].push_back(-15.19494522082691);
+  parameter_vac_D[BB_DNA].push_back(123.34749914811465);
+  parameter_vac_D[BB_DNA].push_back(-61.038507985345504);
+  parameter_vac_D[BB_DNA].push_back(6.601587478585944);
+
+  parameter_vac_D[BB_DNA_5].push_back(108.18080111920679);
+  parameter_vac_D[BB_DNA_5].push_back(-0.2055953690887981);
+  parameter_vac_D[BB_DNA_5].push_back(-150.7924892157235);
+  parameter_vac_D[BB_DNA_5].push_back(-22.700459516383198);
+  parameter_vac_D[BB_DNA_5].push_back(172.2599851655527);
+  parameter_vac_D[BB_DNA_5].push_back(-93.4983124807692);
+  parameter_vac_D[BB_DNA_5].push_back(12.867661230942868);
+
+  parameter_vac_D[BB_DNA_3].push_back(108.18080111920537);
+  parameter_vac_D[BB_DNA_3].push_back(-0.18263717534168372);
+  parameter_vac_D[BB_DNA_3].push_back(-148.5918817744255);
+  parameter_vac_D[BB_DNA_3].push_back(-19.90799847398835);
+  parameter_vac_D[BB_DNA_3].push_back(157.55184203379557);
+  parameter_vac_D[BB_DNA_3].push_back(-80.28471270058103);
+  parameter_vac_D[BB_DNA_3].push_back(9.313712500298278);
+
+  parameter_vac_D[BB_RNA].push_back(106.37859611922117);
+  parameter_vac_D[BB_RNA].push_back(-0.2380766148121975);
+  parameter_vac_D[BB_RNA].push_back(-153.74131338570024);
+  parameter_vac_D[BB_RNA].push_back(-26.415436217574932);
+  parameter_vac_D[BB_RNA].push_back(191.90585451112776);
+  parameter_vac_D[BB_RNA].push_back(-109.61737794316868);
+  parameter_vac_D[BB_RNA].push_back(16.663804191332204);
+
+  parameter_vac_D[BB_RNA_5].push_back(120.58236111920618);
+  parameter_vac_D[BB_RNA_5].push_back(-0.340258533619014);
+  parameter_vac_D[BB_RNA_5].push_back(-186.08333929996334);
+  parameter_vac_D[BB_RNA_5].push_back(-38.493337147644795);
+  parameter_vac_D[BB_RNA_5].push_back(266.2262415641144);
+  parameter_vac_D[BB_RNA_5].push_back(-164.73088478359585);
+  parameter_vac_D[BB_RNA_5].push_back(29.07014157680879);
+
+  parameter_vac_D[BB_RNA_3].push_back(120.5823611192099);
+  parameter_vac_D[BB_RNA_3].push_back(-0.274146129206928);
+  parameter_vac_D[BB_RNA_3].push_back(-179.24499182395388);
+  parameter_vac_D[BB_RNA_3].push_back(-30.315729372259426);
+  parameter_vac_D[BB_RNA_3].push_back(222.2645581367648);
+  parameter_vac_D[BB_RNA_3].push_back(-125.13581171514033);
+  parameter_vac_D[BB_RNA_3].push_back(18.350308154920107);
+
+  parameter_vac_D[BASE_A].push_back(114.34024911921);
+  parameter_vac_D[BASE_A].push_back(-0.4136665918383359);
+  parameter_vac_D[BASE_A].push_back(-192.33138384655922);
+  parameter_vac_D[BASE_A].push_back(-46.74428306691412);
+  parameter_vac_D[BASE_A].push_back(312.9511030981905);
+  parameter_vac_D[BASE_A].push_back(-199.6349962647333);
+  parameter_vac_D[BASE_A].push_back(36.15938693202153);
+
+  parameter_vac_D[BASE_C].push_back(76.17798411921166);
+  parameter_vac_D[BASE_C].push_back(-0.1444475142707445);
+  parameter_vac_D[BASE_C].push_back(-102.66873668949485);
+  parameter_vac_D[BASE_C].push_back(-15.813768367725821);
+  parameter_vac_D[BASE_C].push_back(119.63436338715553);
+  parameter_vac_D[BASE_C].push_back(-64.22251971660583);
+  parameter_vac_D[BASE_C].push_back(8.351952332828862);
+
+  parameter_vac_D[BASE_G].push_back(127.08052911921965);
+  parameter_vac_D[BASE_G].push_back(-0.7137457014712297);
+  parameter_vac_D[BASE_G].push_back(-239.67686838772786);
+  parameter_vac_D[BASE_G].push_back(-88.53661981200943);
+  parameter_vac_D[BASE_G].push_back(556.7254485453866);
+  parameter_vac_D[BASE_G].push_back(-432.0234649577737);
+  parameter_vac_D[BASE_G].push_back(104.407200463848);
+
+  parameter_vac_D[BASE_T].push_back(94.09000011920868);
+  parameter_vac_D[BASE_T].push_back(-0.27147149980458524);
+  parameter_vac_D[BASE_T].push_back(-143.65649702254174);
+  parameter_vac_D[BASE_T].push_back(-30.861235738371892);
+  parameter_vac_D[BASE_T].push_back(212.3643014774958);
+  parameter_vac_D[BASE_T].push_back(-133.06675501066275);
+  parameter_vac_D[BASE_T].push_back(23.951588200687073);
+
+  parameter_vac_D[BASE_U].push_back(59.30540111665979);
+  parameter_vac_D[BASE_U].push_back(-0.06146929846591808);
+  parameter_vac_D[BASE_U].push_back(-67.43680950211682);
+  parameter_vac_D[BASE_U].push_back(-6.625289749170134);
+  parameter_vac_D[BASE_U].push_back(58.37012229348065);
+  parameter_vac_D[BASE_U].push_back(-26.23044613101723);
+  parameter_vac_D[BASE_U].push_back(2.061238351422343);
+
+  for(unsigned i=0; i<atoms.size(); ++i) {
+    std::string Aname = pdb.getAtomName(atoms[i]);
+    std::string Rname = pdb.getResidueName(atoms[i]);
+    Rname.erase(std::remove_if(Rname.begin(), Rname.end(), ::isspace),Rname.end());
+    if(Rname=="ALA") {
+      atoi[residue_atom[i]]=ALA;
+    } else if(Rname=="ARG") {
+      atoi[residue_atom[i]]=ARG;
+    } else if(Rname=="ASN") {
+      atoi[residue_atom[i]]=ASN;
+    } else if(Rname=="ASP") {
+      atoi[residue_atom[i]]=ASP;
+    } else if(Rname=="CYS") {
+      atoi[residue_atom[i]]=CYS;
+    } else if(Rname=="GLN") {
+      atoi[residue_atom[i]]=GLN;
+    } else if(Rname=="GLU") {
+      atoi[residue_atom[i]]=GLU;
+    } else if(Rname=="GLY") {
+      atoi[residue_atom[i]]=GLY;
+    } else if(Rname=="HIS") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HID") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HIE") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HIP") {
+      atoi[residue_atom[i]]=HIP;
+      // CHARMM NAMING FOR PROTONATION STATES OF HISTIDINE
+    } else if(Rname=="HSD") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HSE") {
+      atoi[residue_atom[i]]=HIS;
+    } else if(Rname=="HSP") {
+      atoi[residue_atom[i]]=HIP;
+    } else if(Rname=="ILE") {
+      atoi[residue_atom[i]]=ILE;
+    } else if(Rname=="LEU") {
+      atoi[residue_atom[i]]=LEU;
+    } else if(Rname=="LYS") {
+      atoi[residue_atom[i]]=LYS;
+    } else if(Rname=="MET") {
+      atoi[residue_atom[i]]=MET;
+    } else if(Rname=="PHE") {
+      atoi[residue_atom[i]]=PHE;
+    } else if(Rname=="PRO") {
+      atoi[residue_atom[i]]=PRO;
+    } else if(Rname=="SER") {
+      atoi[residue_atom[i]]=SER;
+    } else if(Rname=="THR") {
+      atoi[residue_atom[i]]=THR;
+    } else if(Rname=="TRP") {
+      atoi[residue_atom[i]]=TRP;
+    } else if(Rname=="TYR") {
+      atoi[residue_atom[i]]=TYR;
+    } else if(Rname=="VAL") {
+      atoi[residue_atom[i]]=VAL;
     }
-  } else {
-    error("MOLINFO DATA not found\n");
+    // NUCLEIC ACIDS
+    // nucleobases are not automatically populated as an additional check on the health of the PDB.
+    // RNA - G
+    else if(Rname=="G") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if( Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                 Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                 Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                 Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - G3
+    } else if(Rname=="G3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - G5
+    } else if(Rname=="G5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U
+    } else if(Rname=="U") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if( Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                 Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                 Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U3
+    } else if(Rname=="U3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - U5
+    } else if(Rname=="U5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="O2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="O4"  || Aname=="C5" || Aname=="C6" ||
+                Aname=="H3" || Aname=="H5"  || Aname=="H6") {
+        atoi[residue_atom[i]]=BASE_U;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A
+    } else if(Rname=="A") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A3
+    } else if(Rname=="A3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - A5
+    } else if(Rname=="A5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C
+    } else if(Rname=="C") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="HO5'" || Aname=="HO3'" || Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" || Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C3
+    } else if(Rname=="C3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'" || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'" || Aname=="O2'"  || Aname=="C2'"  ||
+                Aname=="C1'"  || Aname=="H5'" || Aname=="H5''" || Aname=="H4'"  ||
+                Aname=="H3'"  || Aname=="H2'" || Aname=="H1'"  || Aname=="H3T"  ||
+                Aname=="H2'1" || Aname=="HO3'"|| Aname=="HO2'" || Aname=="H5'1" ||
+                Aname=="H5'2" || Aname=="HO'2" ) {
+        atoi[residue_atom[i]]=BB_RNA_3;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // RNA - C5
+    } else if(Rname=="C5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="O2'"  || Aname=="C2'"  ||
+          Aname=="C1'"  || Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  ||
+          Aname=="H3'"  || Aname=="H2'"  || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="HO2'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="HO'2" ||
+          Aname=="H2'1" || Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_RNA_5;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G
+    } else if(Rname=="DG") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G3
+    } else if(Rname=="DG3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - G5
+    } else if(Rname=="DG5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1" || Aname=="C2"  || Aname=="N2" || Aname=="N3" ||
+                Aname=="C4" || Aname=="C5"  || Aname=="C6" || Aname=="O6" ||
+                Aname=="N7" || Aname=="C8"  || Aname=="N9" || Aname=="H1" ||
+                Aname=="H8" || Aname=="H21" || Aname=="H22" ) {
+        atoi[residue_atom[i]]=BASE_G;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T
+    } else if(Rname=="DT") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T3
+    } else if(Rname=="DT3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - T5
+    } else if(Rname=="DT5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1"  || Aname=="C2"  || Aname=="O2"  || Aname=="N3"  ||
+                Aname=="C4"  || Aname=="O4"  || Aname=="C5"  || Aname=="C6"  ||
+                Aname=="C7"  || Aname=="H3"  || Aname=="H6"  || Aname=="H71" ||
+                Aname=="H72" || Aname=="H73" ) {
+        atoi[residue_atom[i]]=BASE_T;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A
+    } else if(Rname=="DA") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A3
+    } else if(Rname=="DA3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - A5
+    } else if(Rname=="DA5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1"  || Aname=="C2" || Aname=="N3" || Aname=="C4" ||
+                Aname=="C5"  || Aname=="C6" || Aname=="N6" || Aname=="N7" ||
+                Aname=="C8"  || Aname=="N9" || Aname=="H2" || Aname=="H8" ||
+                Aname=="H61" || Aname=="H62" ) {
+        atoi[residue_atom[i]]=BASE_A;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C
+    } else if(Rname=="DC") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+                Aname=="HO3'" || Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" ||
+                Aname=="H2'2" || Aname=="H5T"  || Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C3
+    } else if(Rname=="DC3") {
+      if( Aname=="P"   || Aname=="OP1" || Aname=="OP2" || Aname=="OP3" ||
+          Aname=="O1P" || Aname=="O2P" || Aname=="O3P" ) {
+        atoi [residue_atom[i]]=BB_PO2;
+      } else if(Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+                Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  || Aname=="C1'"  ||
+                Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+                Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO3'" ||
+                Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+                Aname=="H3T" ) {
+        atoi[residue_atom[i]]=BB_DNA_3;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+      // DNA - C5
+    } else if(Rname=="DC5") {
+      if( Aname=="O5'"  || Aname=="C5'"  || Aname=="O4'"  || Aname=="C4'"  ||
+          Aname=="O3'"  || Aname=="C3'"  || Aname=="C2'"  ||  Aname=="C1'" ||
+          Aname=="H5'"  || Aname=="H5''" || Aname=="H4'"  || Aname=="H3'"  ||
+          Aname=="H2'"  || Aname=="H2''" || Aname=="H1'"  || Aname=="HO5'" ||
+          Aname=="H5'1" || Aname=="H5'2" || Aname=="H2'1" || Aname=="H2'2" ||
+          Aname=="H5T" ) {
+        atoi[residue_atom[i]]=BB_DNA_5;
+      } else if(Aname=="N1" || Aname=="C2" || Aname=="O2"  || Aname=="N3" ||
+                Aname=="C4" || Aname=="N4" || Aname=="C5"  || Aname=="C6" ||
+                Aname=="H5" || Aname=="H6" || Aname=="H41" || Aname=="H42" ) {
+        atoi[residue_atom[i]]=BASE_C;
+      } else error("Atom name "+Aname+" is not defined for residue "+Rname+". Check the PDB.");
+    } else error("Residue not known: "+Rname);
   }
 }
 
@@ -5710,6 +6554,7 @@ double SAXS::calculateAFF(const std::vector<AtomNumber> &atoms, std::vector<std:
   } else {
     error("MOLINFO DATA not found\n");
   }
+  if(absolute) Iq0 = 1;
 
   return Iq0;
 }
@@ -5731,7 +6576,7 @@ double SAXS::calculateAFFsans(const std::vector<AtomNumber> &atoms, std::vector<
   param_v.resize(NTT);
 
   param_b[H] = -0.374; param_v[H] = 5.15;
-  //param_b[D] = 0.667;
+  // param_b[D] = 0.667;
   param_b[C] =  0.665;  param_v[C] = 16.44;
   param_b[N] =  0.94;   param_v[N] = 2.49;
   param_b[O] =  0.580;  param_v[O] = 9.13;
@@ -5781,6 +6626,7 @@ double SAXS::calculateAFFsans(const std::vector<AtomNumber> &atoms, std::vector<
   } else {
     error("MOLINFO DATA not found\n");
   }
+  if(absolute) Iq0 = 1;
 
   return Iq0;
 }
@@ -5788,7 +6634,7 @@ double SAXS::calculateAFFsans(const std::vector<AtomNumber> &atoms, std::vector<
 std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   std::map<std::string, std::vector<double> > lcpomap;
 
-  //We arbitrarily set OC1/OT1 as the charged oxygen.
+  // We arbitrarily set OC1/OT1 as the charged oxygen.
 
   lcpomap["ALA_N"] = { 1.65,  0.41102,  -0.12254,  -7.5448e-05,  0.00011804};
   lcpomap["ALA_CA"] = { 1.7,  0.23348,  -0.072627,  -0.00020079,  7.967e-05};
@@ -6183,6 +7029,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["A3_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["A3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["A3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["A3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["A3_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["A5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6206,6 +7056,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["A5_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["A5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["A5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["A5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["A5_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["A_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6229,6 +7083,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["A_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["A_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["A_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["A_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["A_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["A_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["C3_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6250,6 +7108,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["C3_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["C3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["C3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["C3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["C3_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["C5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6271,6 +7133,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["C5_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["C5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["C5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["C5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["C5_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["C_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6292,6 +7158,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["C_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["C_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["C_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["C_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["C_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["C_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DA3_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6314,6 +7184,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DA3_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DA3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DA3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DA3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DA3_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DA5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6336,6 +7210,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DA5_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DA5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DA5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DA5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DA5_P"]   = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DA_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6358,6 +7236,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DA_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DA_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DA_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DA_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DA_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DA_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DC3_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6378,6 +7260,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DC3_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DC3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DC3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DC3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DC3_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DC5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6398,6 +7284,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DC5_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DC5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DC5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DC5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DC5_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DC_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6418,6 +7308,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DC_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DC_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DC_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DC_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DC_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DC_P"]   = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DG3_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6441,6 +7335,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DG3_O6"]  = { 1.6,  0.68563, -0.1868, -1.35573e-03, 2.3743e-04 };
   lcpomap["DG3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DG3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DG3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DG3_P"]   = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DG5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6464,6 +7362,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DG5_O6"]  = { 1.6,  0.68563, -0.1868, -1.35573e-03, 2.3743e-04 };
   lcpomap["DG5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DG5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DG5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DG5_P"]   = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DG_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6487,6 +7389,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DG_O6"]  = { 1.6,  0.68563, -0.1868, -1.35573e-03, 2.3743e-04 };
   lcpomap["DG_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DG_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DG_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DG_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DG_P"]   = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DT3_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6508,6 +7414,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DT3_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DT3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DT3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DT3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DT3_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DT5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6529,6 +7439,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DT5_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DT5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DT5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DT5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DT5_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["DT_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6550,6 +7464,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["DT_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["DT_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["DT_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["DT_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["DT_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["DT_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["G3_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6574,6 +7492,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["G3_O6"] = { 1.6,  0.68563, -0.1868, -1.35573e-03, 2.3743e-04 };
   lcpomap["G3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["G3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["G3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["G3_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["G5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6598,6 +7520,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["G5_O6"] = { 1.6,  0.68563, -0.1868, -1.35573e-03, 2.3743e-04 };
   lcpomap["G5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["G5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["G5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["G5_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["G_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6622,6 +7548,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["G_O6"] = { 1.6,  0.68563, -0.1868, -1.35573e-03, 2.3743e-04 };
   lcpomap["G_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["G_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["G_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["G_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["G_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["U3_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6643,6 +7573,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["U3_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["U3_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["U3_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U3_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U3_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["U3_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U3_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["U3_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["U5_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6664,6 +7598,10 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["U5_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["U5_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["U5_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U5_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U5_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["U5_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U5_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["U5_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   lcpomap["U_C1'"] = { 1.7,  0.23348, -0.072627, -2.0079e-04, 7.967e-05 };
@@ -6685,19 +7623,23 @@ std::map<std::string, std::vector<double> > SAXS::setupLCPOparam() {
   lcpomap["U_O5'"] = { 1.6,  0.49392, -0.16038, -1.5512e-04, 1.6453e-04 };
   lcpomap["U_OP1"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
   lcpomap["U_OP2"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U_OP3"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U_O1P"] = { 1.6,  0.77914, -0.25262, -1.6056e-03, 3.5071e-04 };
+  lcpomap["U_O2P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
+  lcpomap["U_O3P"] = { 1.6,  0.88857, -0.33421, -1.8683e-03, 4.9372e-04 };
   lcpomap["U_P"] = { 1.9,  0.03873,  -0.0089339, 8.3582e-06,  3.0381e-06};
 
   return lcpomap;
 }
 
-//assigns LCPO parameters to each atom reading from database
+// assigns LCPO parameters to each atom reading from database
 void SAXS::readLCPOparam(const std::vector<std::vector<std::string> > &AtomResidueName, unsigned natoms)
 {
   std::map<std::string, std::vector<double> > lcpomap = setupLCPOparam();
 
   for(unsigned i=0; i<natoms; ++i)
   {
-    if ((AtomResidueName[0][i][0]=='O') || (AtomResidueName[0][i][0]=='N') || (AtomResidueName[0][i][0]=='C') || (AtomResidueName[0][i][0]=='S')) {
+    if ((AtomResidueName[0][i][0]=='O') || (AtomResidueName[0][i][0]=='N') || (AtomResidueName[0][i][0]=='C') || (AtomResidueName[0][i][0]=='S' || (AtomResidueName[0][i][0]=='P'))) {
       std::string identifier = AtomResidueName[1][i]+"_"+AtomResidueName[0][i];
       std::vector<double> LCPOparamVector = lcpomap.at(identifier);
       double rs = 0.14;
@@ -6711,7 +7653,7 @@ void SAXS::readLCPOparam(const std::vector<std::vector<std::string> > &AtomResid
 
   for(unsigned i=0; i<natoms; ++i) {
     if (LCPOparam[i].size()==0 ) {
-      if ((AtomResidueName[0][i][0]=='O') || (AtomResidueName[0][i][0]=='N') || (AtomResidueName[0][i][0]=='C') || (AtomResidueName[0][i][0]=='S')) {
+      if ((AtomResidueName[0][i][0]=='O') || (AtomResidueName[0][i][0]=='N') || (AtomResidueName[0][i][0]=='C') || (AtomResidueName[0][i][0]=='S') || (AtomResidueName[0][i][0]=='P')) {
         std::cout << "Could not find LCPO paramaters for atom " << AtomResidueName[0][i] << " of residue " << AtomResidueName[1][i] << std::endl;
         error ("missing LCPO parameters\n");
       }
@@ -6733,6 +7675,91 @@ void SAXS::readLCPOparam(const std::vector<std::vector<std::string> > &AtomResid
   }
 }
 
+void SAXS::resolution_function()
+{
+  const unsigned numq = q_list.size();
+
+  // only OpenMP because numq might be smaller than the number of ranks
+  #pragma omp parallel for num_threads(OpenMP::getNumThreads())
+  for (unsigned i=0; i<numq; i++) {
+    double qi = q_list[i];
+    double dq = 6*sigma_res[i]/(Nj-1);
+    double sigma_sq = sigma_res[i]*sigma_res[i];
+    double qstart = qi - 3*sigma_res[i];
+    for (unsigned j=0; j<Nj; j++) {
+      double qj = qstart + j*dq;
+      double I0 = Tools::bessel0(qj*qi/sigma_sq);
+
+      qj_list[i][j] = qj;
+      Rij[i][j] = (qj/sigma_sq)*std::exp(-0.5*(qj*qj + qi*qi)/sigma_sq)*I0;
+    }
+  }
+}
+
+inline double SAXS::interpolation(std::vector<SplineCoeffs> &coeffs, double x)
+{
+  unsigned s = 0;
+  while ((x >= q_list[s+1]) && (s+1 < q_list.size()-1)) s++;
+
+  double dx = x - coeffs[s].x;
+  return coeffs[s].a + coeffs[s].b*dx + coeffs[s].c*dx*dx + coeffs[s].d*dx*dx*dx;
+}
+
+// natural bc cubic spline implementation from the Wikipedia algorithm
+// modified from https://stackoverflow.com/a/19216702/3254658
+std::vector<SAXS::SplineCoeffs> SAXS::spline_coeffs(std::vector<double> &x, std::vector<double> &y)
+{
+  unsigned n = x.size()-1;
+  std::vector<double> a;
+  a.insert(a.begin(), y.begin(), y.end());
+  std::vector<double> b(n);
+  std::vector<double> d(n);
+  std::vector<double> h;
+
+  for(unsigned i=0; i<n; i++)
+    h.push_back(x[i+1]-x[i]);
+
+  std::vector<double> alpha;
+  alpha.push_back(0);
+  for(unsigned i=1; i<n; i++)
+    alpha.push_back( 3*(a[i+1]-a[i])/h[i] - 3*(a[i]-a[i-1])/h[i-1]  );
+
+  std::vector<double> c(n+1);
+  std::vector<double> l(n+1);
+  std::vector<double> mu(n+1);
+  std::vector<double> z(n+1);
+  l[0] = 1;
+  mu[0] = 0;
+  z[0] = 0;
+
+  for(unsigned i=1; i<n; i++) {
+    l[i] = 2 *(x[i+1]-x[i-1])-h[i-1]*mu[i-1];
+    mu[i] = h[i]/l[i];
+    z[i] = (alpha[i]-h[i-1]*z[i-1])/l[i];
+  }
+
+  l[n] = 1;
+  z[n] = 0;
+  c[n] = 0;
+
+  for(int j=n-1; j>=0; j--) {
+    c[j] = z[j] - mu[j] * c[j+1];
+    b[j] = (a[j+1]-a[j])/h[j]-h[j]*(c[j+1]+2*c[j])/3;
+    d[j] = (c[j+1]-c[j])/3/h[j];
+  }
+
+  std::vector<SplineCoeffs> output_set(n);
+  for(unsigned i=0; i<n; i++) {
+    output_set[i].a = a[i];
+    output_set[i].b = b[i];
+    output_set[i].c = c[i];
+    output_set[i].d = d[i];
+    output_set[i].x = x[i];
+  }
+
+  return output_set;
+}
+
 
 }//namespace isdb
 }//namespace PLMD
diff --git a/src/isdb/Shadow.cpp b/src/isdb/Shadow.cpp
new file mode 100644
index 0000000000..fa9074eb10
--- /dev/null
+++ b/src/isdb/Shadow.cpp
@@ -0,0 +1,223 @@
+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2017-2022 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#include "colvar/Colvar.h"
+#include "core/ActionRegister.h"
+#include "core/PlumedMain.h"
+#include "tools/Pbc.h"
+#include "tools/RMSD.h"
+#include <string>
+
+namespace PLMD {
+namespace isdb {
+
+//+PLUMEDOC ISDB_COLVAR SHADOW
+/*
+Communicate atoms positions among replicas and calculate the \ref RMSD with respect to a mother (reference) simulation.
+
+The option \ref UPDATE allows to specify the stride for communication between mother and replica systems.
+The flag \ref REFERENCE needs to be specified in the input file of the mother replica.
+This action must be run in a multi-replica framework (such as the -multi option in GROMACS).
+
+\par Examples
+
+In this example, we perform a simulation of a RNA molecule using two replicas: a mother and a shadow replica.
+The mother simulation communicates the coordinates of the RNA backbone to the replica every 100 steps.
+The RMSD of the replica with respect to the mother is calculated on the RNA backbone atoms and an \ref UPPER_WALLS is applied at 0.2 nm.
+The mother replica contains also the \ref UPPER_WALLS action. However, the forces on the RNA atoms of the mother replica are automatically set to zero
+inside the \ref SHADOW action.
+
+The input file for the mother simulation looks as follows:
+
+\plumedfile
+# Reference PDB
+MOLINFO STRUCTURE=conf_emin_PLUMED.pdb WHOLE
+# Define RNA nucleic backbone
+rna: GROUP ATOMS=1,2,5,6,33,36,37,40,41,67,70,71,74,75,98,101,102,105,106,131,134,135,138,139,165,168,169,172,173,198,201,202,205,206,228,231,232,235,236,259,262,263,266,267,289,292,293,296,297,323,326,327,330,331,356,359,360,363,364,390,393,394,397,398,421,424,425,428,429,452,455,456,459,460,482,485,486,489,490,516,519,520,523,524,550,553,554,557,558,584,587,588,591,592,617,620,621,624,625,651,654,655,658,659,682,685,686,689,690,712,715,716,719,720,743,746,747,750,751,773,776,777,780,781,804,807,808,811,812,834,837,838,841,842,868,871,872,875,876,899,902,903,906,907
+# Reconstruct RNA PBC
+WHOLEMOLECULES ENTITY0=rna EMST STRIDE=1
+
+# Define shadow RMSD on RNA backbone
+rmsd: SHADOW ATOMS=rna NOPBC UPDATE=100 REFERENCE
+# Add upper wall - derivatives are set to zero inside SHADOW action
+uws: UPPER_WALLS ARG=rmsd AT=0.2 KAPPA=10000.0 STRIDE=1
+
+# Print useful info
+PRINT FILE=COLVAR STRIDE=500 ARG=rmsd,uws.bias
+\endplumedfile
+
+while the input file for a shadow replica looks like:
+
+\plumedfile
+# Reference PDB
+MOLINFO STRUCTURE=conf_emin_PLUMED.pdb WHOLE
+# Define RNA nucleic backbone
+rna: GROUP ATOMS=1,2,5,6,33,36,37,40,41,67,70,71,74,75,98,101,102,105,106,131,134,135,138,139,165,168,169,172,173,198,201,202,205,206,228,231,232,235,236,259,262,263,266,267,289,292,293,296,297,323,326,327,330,331,356,359,360,363,364,390,393,394,397,398,421,424,425,428,429,452,455,456,459,460,482,485,486,489,490,516,519,520,523,524,550,553,554,557,558,584,587,588,591,592,617,620,621,624,625,651,654,655,658,659,682,685,686,689,690,712,715,716,719,720,743,746,747,750,751,773,776,777,780,781,804,807,808,811,812,834,837,838,841,842,868,871,872,875,876,899,902,903,906,907
+# Reconstruct RNA PBC
+WHOLEMOLECULES ENTITY0=rna EMST STRIDE=1
+
+# Define shadow RMSD on RNA backbone
+rmsd: SHADOW ATOMS=rna NOPBC UPDATE=100
+# Add upper wall
+uws: UPPER_WALLS ARG=rmsd AT=0.2 KAPPA=10000.0 STRIDE=1
+
+# Print useful info
+PRINT FILE=COLVAR STRIDE=500 ARG=rmsd,uws.bias
+\endplumedfile
+
+*/
+//+ENDPLUMEDOC
+
+class Shadow : public Colvar {
+// private stuff
+  bool isreference_;
+  unsigned nupdate_;
+  bool pbc_;
+  bool first_time_;
+// RMSD object
+  PLMD::RMSD rmsd_;
+// parallel stuff
+  unsigned size_;
+  unsigned rank_;
+// update reference
+  void update_reference();
+
+public:
+  static void registerKeywords( Keywords& keys );
+  explicit Shadow(const ActionOptions&);
+// active methods:
+  void calculate() override;
+};
+
+PLUMED_REGISTER_ACTION(Shadow,"SHADOW")
+
+void Shadow::registerKeywords( Keywords& keys ) {
+  Colvar::registerKeywords( keys );
+  keys.add("atoms","ATOMS","atoms for which we calculate the shadow RMSD");
+  keys.add("compulsory","UPDATE","stride for updating reference coordinates");
+  keys.addFlag("REFERENCE",false,"this is the reference replica");
+}
+
+Shadow::Shadow(const ActionOptions&ao):
+  PLUMED_COLVAR_INIT(ao),
+  isreference_(false), nupdate_(1), pbc_(true), first_time_(true)
+{
+  // list of atoms
+  std::vector<AtomNumber> atoms;
+  parseAtomList("ATOMS",atoms);
+  // update stride
+  parse("UPDATE",nupdate_);
+
+  // is this the reference replica
+  parseFlag("REFERENCE",isreference_);
+
+  // periodic boundary conditions
+  bool nopbc=!pbc_;
+  parseFlag("NOPBC",nopbc);
+  pbc_=!nopbc;
+
+  // set intra-replica (openmp) parallel stuff
+  size_ = comm.Get_size();
+  rank_ = comm.Get_rank();
+
+  // get number of (MPI) replicas
+  int nrep = 0;
+  int replica = 0;
+  // only if openmp master
+  if(rank_==0) {
+    nrep    = multi_sim_comm.Get_size();
+    replica = multi_sim_comm.Get_rank();
+  }
+  comm.Sum(&nrep,1);
+  comm.Sum(&replica,1);
+  // check number of replicas
+  //if(nrep<2) error("SHADOW must be used with at least two replicas");
+
+  checkRead();
+
+  log.printf("  atoms involved : ");
+  for(unsigned i=0; i<atoms.size(); ++i) log.printf("%d ",atoms[i].serial());
+  log.printf("\n");
+  log.printf("  stride for updating reference coordinates : %d\n", nupdate_);
+  log.printf("  number of replicas : %d\n", nrep);
+  log.printf("  replica id : %d\n", replica);
+  if(isreference_) log.printf("  this is the reference replica\n");
+
+  // add value and set periodicity
+  addValueWithDerivatives(); setNotPeriodic();
+
+  // request atoms
+  requestAtoms(atoms);
+}
+
+void Shadow::update_reference()
+{
+// number of atoms
+  unsigned natoms = getNumberOfAtoms();
+// initialize rmsd variables
+  std::vector<double> align(natoms,1.0);
+  std::vector<double> displace(natoms,1.0);
+  std::vector<Vector> reference(natoms);
+
+// first get the reference coordinates
+// if master openmp task
+  if(rank_==0) {
+    // if reference replica
+    if(isreference_) reference = getPositions();
+    // share coordinates
+    multi_sim_comm.Sum(&reference[0][0], 3*natoms);
+  }
+// now intra replica (openmp) communication
+  if(size_>1) comm.Sum(&reference[0][0], 3*natoms);
+
+// clear the rmsd object
+  rmsd_.clear();
+// and initialize it
+  rmsd_.set(align,displace,reference,"OPTIMAL");
+}
+
+void Shadow::calculate()
+{
+  // make whole
+  if(pbc_) makeWhole();
+
+  // if it is time, update reference coordinates
+  if(first_time_ || getStep()%nupdate_==0) {
+    update_reference();
+    first_time_ = false;
+  }
+
+  // calculate RMSD and derivatives
+  std::vector<Vector> derivatives(getNumberOfAtoms());
+  double rmsd = rmsd_.calculate(getPositions(), derivatives);
+
+  // set RMSD value
+  setValue(rmsd);
+  // if this is not the reference replica, add derivatives
+  if(!isreference_) {
+    for(unsigned i=0; i<getNumberOfAtoms(); ++i) setAtomsDerivatives(i, derivatives[i]);
+  }
+  // set virial
+  setBoxDerivativesNoPbc();
+}
+
+}
+}
diff --git a/src/maketools/codecheck b/src/maketools/codecheck
index 1485f9c3e2..e8a62aa4b1 100755
--- a/src/maketools/codecheck
+++ b/src/maketools/codecheck
@@ -34,7 +34,7 @@ if [ $do_cppcheck == true ] ; then
   else
     files="$(echo */*.{h,cpp})"
   fi
-  cppcheck --std=c++11 -j 4 --platform=unix64 --language=c++ \
+  cppcheck --std=c++17 -j 4 --platform=unix64 --language=c++ \
   -U__GNUG__ -U__PLUMED_HAS_EXTERNAL_LAPACK -U__PLUMED_HAS_EXTERNAL_BLAS \
   -UGMX_CYGWIN  -UF77_NO_UNDERSCORE -U_GLIBCXX_DEBUG -DNDEBUG -U__PLUMED_PBC_WHILE  \
   -U__PLUMED_HAS_ASMJIT \
diff --git a/src/maketools/nmcheck b/src/maketools/nmcheck
index e408537db0..2a38f26732 100755
--- a/src/maketools/nmcheck
+++ b/src/maketools/nmcheck
@@ -4,6 +4,7 @@
 # NOTE: also shared_ptr in some GNU library version has the same problem :-( This seems not solvable.
 # NOTE: ubuntu 22 have something in the std library, I remove std:: from the checks (GB)
 # NOTE: also libtorch (in particular the c10 library) has unique global symbols [added by luigibonati]
+# NOTE: when compiling with debug options, also regex_trait has issues
 
 LIST=$(nm -C "$@" 2>/dev/null | grep " u " | grep -v "boost::" | grep -v "c10::" | grep -v "std::_Sp_make_shared_tag" | grep -v " std::")
 
diff --git a/src/maketools/plumedcheck b/src/maketools/plumedcheck
index 04dae8fe5a..1d4c354d0c 100755
--- a/src/maketools/plumedcheck
+++ b/src/maketools/plumedcheck
@@ -341,10 +341,6 @@ BEGINFILE{
 # DOC: using the modern header all the functions are declared inside the `std` namespace.
 # DOC: Also notice that we have a special exception to allow them in Plumed.h.
       if(h in deprecated_headers && !(module in outer_modules)) error("deprecated_header","including deprecated header " h);
-# DOC: :unsupported_header_regex:
-# DOC: Header `<regex>`, although part of the C++11 standard, is not supported by gcc 4.8.
-# DOC: In order to allow compatibility with old compilers, this header should not be used.
-      if(h == "regex") error("unsupported_header_regex","including unsupported header " h);
 # DOC: :external_header: (style)
 # DOC: Header files should possibly not include other header files from external libraries.
 # DOC: Indeed, once PLUMED is installed, if paths are not set correctly the include files of the other libraries
diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp
index 0cf4a0922b..0d35ad602d 100644
--- a/src/mapping/PathTools.cpp
+++ b/src/mapping/PathTools.cpp
@@ -145,7 +145,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
     std::fprintf(out,"Reparameterising path in file named %s so that all frames are equally spaced \n",ifilename.c_str() );
     FILE* fp=std::fopen(ifilename.c_str(),"r");
 // call fclose when fp goes out of scope
-    auto deleter=[](FILE* f) { if(f) std::fclose(f); };
+    auto deleter=[](auto f) { if(f) std::fclose(f); };
     std::unique_ptr<FILE,decltype(deleter)> fp_deleter(fp,deleter);
     bool do_read=true; std::vector<std::unique_ptr<ReferenceConfiguration>> frames;
     while (do_read) {
@@ -221,7 +221,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
   {
     FILE* fp2=std::fopen(istart.c_str(),"r");
 // call fclose when fp goes out of scope
-    auto deleter=[](FILE* f) { std::fclose(f); };
+    auto deleter=[](auto f) { std::fclose(f); };
     std::unique_ptr<FILE,decltype(deleter)> fp_deleter(fp2,deleter);
     if( istart.length()==0 ) error("input is missing use --istart + --iend or --path");
     if( !mystartpdb.readFromFilepointer(fp2,false,0.1) ) error("could not read fila " + istart);
@@ -234,7 +234,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
   {
     FILE* fp1=std::fopen(iend.c_str(),"r");
 // call fclose when fp goes out of scope
-    auto deleter=[](FILE* f) { std::fclose(f); };
+    auto deleter=[](auto f) { std::fclose(f); };
     std::unique_ptr<FILE,decltype(deleter)> fp_deleter(fp1,deleter);
     if( iend.length()==0 ) error("input is missing using --istart + --iend or --path");
     if( !myendpdb.readFromFilepointer(fp1,false,0.1) ) error("could not read fila " + iend);
diff --git a/src/opes/ECVlinear.cpp b/src/opes/ECVlinear.cpp
index 6af3f6ea9b..89e856e7f7 100644
--- a/src/opes/ECVlinear.cpp
+++ b/src/opes/ECVlinear.cpp
@@ -124,8 +124,9 @@ ECVlinear::ECVlinear(const ActionOptions&ao)
 
 //parse lambda info
   parse("LAMBDA",lambda0_);
-  double lambda_min=std::numeric_limits<double>::quiet_NaN();
-  double lambda_max=std::numeric_limits<double>::quiet_NaN();
+  const double myNone=std::numeric_limits<double>::lowest(); //quiet_NaN is not supported by some intel compiler
+  double lambda_min=myNone;
+  double lambda_max=myNone;
   parse("LAMBDA_MIN",lambda_min);
   parse("LAMBDA_MAX",lambda_max);
   unsigned lambda_steps=0;
@@ -140,7 +141,7 @@ ECVlinear::ECVlinear(const ActionOptions&ao)
   if(lambdas.size()>0)
   {
     plumed_massert(lambda_steps==0,"cannot set both LAMBDA_STEPS and LAMBDA_SET_ALL");
-    plumed_massert(std::isnan(lambda_min) && std::isnan(lambda_max),"cannot set both LAMBDA_SET_ALL and LAMBDA_MIN/MAX");
+    plumed_massert(lambda_min==myNone && lambda_max==myNone,"cannot set both LAMBDA_SET_ALL and LAMBDA_MIN/MAX");
     plumed_massert(lambdas.size()>=2,"set at least 2 lambdas with LAMBDA_SET_ALL");
     for(unsigned k=0; k<lambdas.size()-1; k++)
       plumed_massert(lambdas[k]<=lambdas[k+1],"LAMBDA_SET_ALL must be properly ordered");
@@ -152,12 +153,12 @@ ECVlinear::ECVlinear(const ActionOptions&ao)
   }
   else
   { //get LAMBDA_MIN and LAMBDA_MAX
-    if(std::isnan(lambda_min))
+    if(lambda_min==myNone)
     {
       lambda_min=0;
       log.printf("  no LAMBDA_MIN provided, using LAMBDA_MIN = %g\n",lambda_min);
     }
-    if(std::isnan(lambda_max))
+    if(lambda_max==myNone)
     {
       lambda_max=1;
       log.printf("  no LAMBDA_MAX provided, using LAMBDA_MAX = %g\n",lambda_max);
diff --git a/src/opes/ECVmultiThermal.cpp b/src/opes/ECVmultiThermal.cpp
index df19c5ca0b..d714eba64e 100644
--- a/src/opes/ECVmultiThermal.cpp
+++ b/src/opes/ECVmultiThermal.cpp
@@ -79,7 +79,7 @@ Notice that \f$p=0.06022140857\f$ corresponds to 1 bar when using the default PL
 */
 //+ENDPLUMEDOC
 
-class ECVmultiCanonical :
+class ECVmultiThermal :
   public ExpansionCVs
 {
 private:
@@ -90,7 +90,7 @@ class ECVmultiCanonical :
   void initECVs();
 
 public:
-  explicit ECVmultiCanonical(const ActionOptions&);
+  explicit ECVmultiThermal(const ActionOptions&);
   static void registerKeywords(Keywords& keys);
   void calculateECVs(const double *) override;
   const double * getPntrToECVs(unsigned) override;
@@ -100,9 +100,9 @@ class ECVmultiCanonical :
   void initECVs_restart(const std::vector<std::string>&) override;
 };
 
-PLUMED_REGISTER_ACTION(ECVmultiCanonical,"ECV_MULTITHERMAL")
+PLUMED_REGISTER_ACTION(ECVmultiThermal,"ECV_MULTITHERMAL")
 
-void ECVmultiCanonical::registerKeywords(Keywords& keys)
+void ECVmultiThermal::registerKeywords(Keywords& keys)
 {
   ExpansionCVs::registerKeywords(keys);
   keys.remove("ARG");
@@ -114,7 +114,7 @@ void ECVmultiCanonical::registerKeywords(Keywords& keys)
   keys.addFlag("NO_GEOM_SPACING",false,"do not use geometrical spacing in temperature, but instead linear spacing in inverse temperature");
 }
 
-ECVmultiCanonical::ECVmultiCanonical(const ActionOptions&ao)
+ECVmultiThermal::ECVmultiThermal(const ActionOptions&ao)
   : Action(ao)
   , ExpansionCVs(ao)
   , todoAutomatic_(false)
@@ -188,28 +188,28 @@ ECVmultiCanonical::ECVmultiCanonical(const ActionOptions&ao)
     log.printf(" -- NO_GEOM_SPACING: inverse temperatures will be linearly spaced\n");
 }
 
-void ECVmultiCanonical::calculateECVs(const double * ene)
+void ECVmultiThermal::calculateECVs(const double * ene)
 {
   for(unsigned k=0; k<derECVs_.size(); k++)
     ECVs_[k]=derECVs_[k]*ene[0];
 // derivatives never change: derECVs_k=(beta_k-beta0)
 }
 
-const double * ECVmultiCanonical::getPntrToECVs(unsigned j)
+const double * ECVmultiThermal::getPntrToECVs(unsigned j)
 {
   plumed_massert(isReady_,"cannot access ECVs before initialization");
   plumed_massert(j==0,getName()+" has only one CV, the ENERGY");
   return &ECVs_[0];
 }
 
-const double * ECVmultiCanonical::getPntrToDerECVs(unsigned j)
+const double * ECVmultiThermal::getPntrToDerECVs(unsigned j)
 {
   plumed_massert(isReady_,"cannot access ECVs before initialization");
   plumed_massert(j==0,getName()+" has only one CV, the ENERGY");
   return &derECVs_[0];
 }
 
-std::vector<std::string> ECVmultiCanonical::getLambdas() const
+std::vector<std::string> ECVmultiThermal::getLambdas() const
 {
   plumed_massert(!todoAutomatic_,"cannot access lambdas before initializing them");
   const double temp0=kbt_/plumed.getAtoms().getKBoltzmann();
@@ -223,7 +223,7 @@ std::vector<std::string> ECVmultiCanonical::getLambdas() const
   return lambdas;
 }
 
-void ECVmultiCanonical::initECVs()
+void ECVmultiThermal::initECVs()
 {
   plumed_massert(!isReady_,"initialization should not be called twice");
   plumed_massert(!todoAutomatic_,"this should not happen");
@@ -233,7 +233,7 @@ void ECVmultiCanonical::initECVs()
   log.printf("  *%4lu temperatures for %s\n",derECVs_.size(),getName().c_str());
 }
 
-void ECVmultiCanonical::initECVs_observ(const std::vector<double>& all_obs_cvs,const unsigned ncv,const unsigned index_j)
+void ECVmultiThermal::initECVs_observ(const std::vector<double>& all_obs_cvs,const unsigned ncv,const unsigned index_j)
 {
   if(todoAutomatic_) //estimate the steps in beta from observations
   {
@@ -250,7 +250,7 @@ void ECVmultiCanonical::initECVs_observ(const std::vector<double>& all_obs_cvs,c
   calculateECVs(&all_obs_cvs[index_j]);
 }
 
-void ECVmultiCanonical::initECVs_restart(const std::vector<std::string>& lambdas)
+void ECVmultiThermal::initECVs_restart(const std::vector<std::string>& lambdas)
 {
   std::size_t pos=lambdas[0].find("_");
   plumed_massert(pos==std::string::npos,"this should not happen, only one CV is used in "+getName());
diff --git a/src/opes/ECVmultiThermalBaric.cpp b/src/opes/ECVmultiThermalBaric.cpp
index 056991a749..693d19d9d2 100644
--- a/src/opes/ECVmultiThermalBaric.cpp
+++ b/src/opes/ECVmultiThermalBaric.cpp
@@ -159,8 +159,9 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
   geom_spacing_=!geom_spacing_;
 //parse pressures
   parse("PRESSURE",pres0_);
-  double pres_min=std::numeric_limits<double>::quiet_NaN(); //-1 might be a meaningful pressure
-  double pres_max=std::numeric_limits<double>::quiet_NaN();
+  const double myNone=std::numeric_limits<double>::lowest(); //quiet_NaN is not supported by some intel compiler
+  double pres_min=myNone; //-1 might be a meaningful pressure
+  double pres_max=myNone;
   parse("PRESSURE_MIN",pres_min);
   parse("PRESSURE_MAX",pres_max);
   unsigned pres_steps=0;
@@ -181,7 +182,7 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
     plumed_massert(temp_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_STEPS");
     plumed_massert(pres_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_STEPS");
     plumed_massert(temp_min==-1 && temp_max==-1,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_MIN/MAX");
-    plumed_massert(std::isnan(pres_min) && std::isnan(pres_max),"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_MIN/MAX");
+    plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_MIN/MAX");
     plumed_massert(cut_corner.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and CUT_CORNER");
 //setup the target temperature-pressure grid
     derECVs_beta_.resize(custom_lambdas_.size());
@@ -257,7 +258,7 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
     if(pres_.size()>0)
     {
       plumed_massert(pres_steps==0,"cannot set both PRESSURE_STEPS and PRESSURE_SET_ALL");
-      plumed_massert(std::isnan(pres_min) && std::isnan(pres_max),"cannot set both PRESSURE_SET_ALL and PRESSURE_MIN/MAX");
+      plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both PRESSURE_SET_ALL and PRESSURE_MIN/MAX");
       plumed_massert(pres_.size()>=2,"set at least 2 pressures");
       for(unsigned kk=0; kk<pres_.size()-1; kk++)
         plumed_massert(pres_[kk]<=pres_[kk+1],"PRESSURE_SET_ALL must be properly ordered");
@@ -266,12 +267,12 @@ ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
     }
     else
     { //get PRESSURE_MIN and PRESSURE_MAX
-      if(std::isnan(pres_min))
+      if(pres_min==myNone)
       {
         pres_min=pres0_;
         log.printf("  no PRESSURE_MIN provided, using PRESSURE_MIN=PRESSURE\n");
       }
-      if(std::isnan(pres_max))
+      if(pres_max==myNone)
       {
         pres_max=pres0_;
         log.printf("  no PRESSURE_MAX provided, using PRESSURE_MAX=PRESSURE\n");
diff --git a/src/opes/OPESmetad.cpp b/src/opes/OPESmetad.cpp
index 8fe19a81d5..85ac9dee08 100644
--- a/src/opes/OPESmetad.cpp
+++ b/src/opes/OPESmetad.cpp
@@ -944,7 +944,7 @@ OPESmetad<mode>::OPESmetad(const ActionOptions& ao)
   log.printf("  Bibliography: ");
   log<<plumed.cite("M. Invernizzi and M. Parrinello, J. Phys. Chem. Lett. 11, 2731-2736 (2020)");
   if(mode::explore || adaptive_sigma_)
-    log<<plumed.cite("M. Invernizzi and M. Parrinello, preprint arXiv:2201.09950 (2022)");
+    log<<plumed.cite("M. Invernizzi and M. Parrinello, J. Chem. Theory Comput. 18, 3988-3996 (2022)");
   log.printf("\n");
 }
 
diff --git a/src/pytorch/PytorchModel.cpp b/src/pytorch/PytorchModel.cpp
index ae5861a0bb..7a7775e759 100644
--- a/src/pytorch/PytorchModel.cpp
+++ b/src/pytorch/PytorchModel.cpp
@@ -1,5 +1,5 @@
 /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-Copyright (c) 2022-2023 of Luigi Bonati.
+Copyright (c) 2022-2023 of Luigi Bonati and Enrico Trizio.
 
 The pytorch module is free software: you can redistribute it and/or modify
 it under the terms of the GNU Lesser General Public License as published by
@@ -31,6 +31,18 @@ along with plumed.  If not, see <http://www.gnu.org/licenses/>.
 #include <fstream>
 #include <cmath>
 
+// Note: Freezing a ScriptModule (torch::jit::freeze) works only in >=1.11
+// For 1.8 <= versions <=1.10 we need a hack
+// (see https://discuss.pytorch.org/t/how-to-check-libtorch-version/77709/4 and also
+// https://github.com/pytorch/pytorch/blob/dfbd030854359207cb3040b864614affeace11ce/torch/csrc/jit/api/module.cpp#L479)
+// adapted from NequIP https://github.com/mir-group/nequip
+#if ( TORCH_VERSION_MAJOR == 2 || TORCH_VERSION_MAJOR == 1 && TORCH_VERSION_MINOR <= 10 )
+#define DO_TORCH_FREEZE_HACK
+// For the hack, need more headers:
+#include <torch/csrc/jit/passes/freeze_module.h>
+#include <torch/csrc/jit/passes/frozen_graph_optimizations.h>
+#endif
+
 using namespace std;
 
 namespace PLMD {
@@ -45,7 +57,7 @@ This can be a function defined in Python or a more complex model, such as a neur
 
 By default it is assumed that the model is saved as: `model.ptc`, unless otherwise indicated by the `FILE` keyword. The function automatically checks for the number of output dimensions and creates a component for each of them. The outputs are called node-i with i between 0 and N-1 for N outputs.
 
-Note that this function is active only if LibTorch is correctly linked against PLUMED. Please check the instructions in the \ref PYTORCH page.
+Note that this function requires \ref installation-libtorch LibTorch C++ library. Check the instructions in the \ref PYTORCH page to enable the module.
 
 \par Examples
 Load a model called `torch_model.ptc` that takes as input two dihedral angles and returns two outputs.
@@ -68,6 +80,7 @@ class PytorchModel :
   unsigned _n_in;
   unsigned _n_out;
   torch::jit::script::Module _model;
+  torch::Device device = torch::kCPU;
 
 public:
   explicit PytorchModel(const ActionOptions&);
@@ -94,7 +107,13 @@ std::vector<float> PytorchModel::tensor_to_vector(const torch::Tensor& x) {
 PytorchModel::PytorchModel(const ActionOptions&ao):
   Action(ao),
   Function(ao)
-{ //print pytorch version
+{
+  // print libtorch version
+  std::stringstream ss;
+  ss << TORCH_VERSION_MAJOR << "." << TORCH_VERSION_MINOR << "." << TORCH_VERSION_PATCH;
+  std::string version;
+  ss >> version; // extract into the string.
+  log.printf(("  LibTorch version: "+version+"\n").data());
 
   //number of inputs of the model
   _n_in=getNumberOfArguments();
@@ -105,32 +124,54 @@ PytorchModel::PytorchModel(const ActionOptions&ao):
 
   //deserialize the model from file
   try {
-    _model = torch::jit::load(fname);
+    _model = torch::jit::load(fname, device);
   }
+
   //if an error is thrown check if the file exists or not
   catch (const c10::Error& e) {
     std::ifstream infile(fname);
     bool exist = infile.good();
     infile.close();
     if (exist) {
-      // print libtorch version
-      std::stringstream ss;
-      ss << TORCH_VERSION_MAJOR << "." << TORCH_VERSION_MINOR << "." << TORCH_VERSION_PATCH;
-      std::string version;
-      ss >> version; // extract into the string.
-      plumed_merror("Cannot load FILE: '"+fname+"'. Please check that it is a Pytorch compiled model (exported with 'torch.jit.trace' or 'torch.jit.script') and that the Pytorch version matches the LibTorch one ("+version+").");
+      plumed_merror("Cannot load FILE: '"+fname+"'. Please check that it is a Pytorch compiled model (exported with 'torch.jit.trace' or 'torch.jit.script').");
     }
     else {
       plumed_merror("The FILE: '"+fname+"' does not exist.");
     }
   }
-
   checkRead();
 
+// Optimize model
+  _model.eval();
+#ifdef DO_TORCH_FREEZE_HACK
+  // Do the hack
+  // Copied from the implementation of torch::jit::freeze,
+  // except without the broken check
+  // See https://github.com/pytorch/pytorch/blob/dfbd030854359207cb3040b864614affeace11ce/torch/csrc/jit/api/module.cpp
+  bool optimize_numerics = true;  // the default
+  // the {} is preserved_attrs
+  auto out_mod = torch::jit::freeze_module(
+                   _model, {}
+                 );
+  // See 1.11 bugfix in https://github.com/pytorch/pytorch/pull/71436
+  auto graph = out_mod.get_method("forward").graph();
+  OptimizeFrozenGraph(graph, optimize_numerics);
+  _model = out_mod;
+#else
+  // Do it normally
+  _model = torch::jit::freeze(_model);
+#endif
+
+// Optimize model for inference
+#if (TORCH_VERSION_MAJOR == 2 || TORCH_VERSION_MAJOR == 1 && TORCH_VERSION_MINOR >= 10)
+  _model = torch::jit::optimize_for_inference(_model);
+#endif
+
   //check the dimension of the output
-  log.printf("Checking output dimension:\n");
+  log.printf("  Checking output dimension:\n");
   std::vector<float> input_test (_n_in);
   torch::Tensor single_input = torch::tensor(input_test).view({1,_n_in});
+  single_input = single_input.to(device);
   std::vector<torch::jit::IValue> inputs;
   inputs.push_back( single_input );
   torch::Tensor output = _model.forward( inputs ).toTensor();
@@ -145,59 +186,59 @@ PytorchModel::PytorchModel(const ActionOptions&ao):
   }
 
   //print log
-  //log.printf("Pytorch Model Loaded: %s \n",fname);
-  log.printf("Number of input: %d \n",_n_in);
-  log.printf("Number of outputs: %d \n",_n_out);
+  log.printf("  Number of input: %d \n",_n_in);
+  log.printf("  Number of outputs: %d \n",_n_out);
   log.printf("  Bibliography: ");
+  log<<plumed.cite("Bonati, Trizio, Rizzi and Parrinello, J. Chem. Phys. 159, 014801 (2023)");
   log<<plumed.cite("Bonati, Rizzi and Parrinello, J. Phys. Chem. Lett. 11, 2998-3004 (2020)");
   log.printf("\n");
 
 }
 
+
 void PytorchModel::calculate() {
 
-  //retrieve arguments
+  // retrieve arguments
   vector<float> current_S(_n_in);
   for(unsigned i=0; i<_n_in; i++)
     current_S[i]=getArgument(i);
   //convert to tensor
-  torch::Tensor input_S = torch::tensor(current_S).view({1,_n_in});
+  torch::Tensor input_S = torch::tensor(current_S).view({1,_n_in}).to(device);
   input_S.set_requires_grad(true);
   //convert to Ivalue
   std::vector<torch::jit::IValue> inputs;
   inputs.push_back( input_S );
   //calculate output
   torch::Tensor output = _model.forward( inputs ).toTensor();
-  //set CV values
-  vector<float> cvs = this->tensor_to_vector (output);
-  for(unsigned j=0; j<_n_out; j++) {
-    string name_comp = "node-"+std::to_string(j);
-    getPntrToComponent(name_comp)->set(cvs[j]);
-  }
-  //derivatives
+
+
   for(unsigned j=0; j<_n_out; j++) {
-    // expand dim to have shape (1,_n_out)
-    int batch_size = 1;
-    auto grad_output = torch::ones({1}).expand({batch_size, 1});
-    // calculate derivatives with automatic differentiation
+    auto grad_output = torch::ones({1}).expand({1, 1}).to(device);
     auto gradient = torch::autograd::grad({output.slice(/*dim=*/1, /*start=*/j, /*end=*/j+1)},
     {input_S},
     /*grad_outputs=*/ {grad_output},
     /*retain_graph=*/true,
-    /*create_graph=*/false);
-    // add dimension
-    auto grad = gradient[0].unsqueeze(/*dim=*/1);
-    //convert to vector
-    vector<float> der = this->tensor_to_vector ( grad );
+    /*create_graph=*/false)[0]; // the [0] is to get a tensor and not a vector<at::tensor>
 
+    vector<float> der = this->tensor_to_vector ( gradient );
     string name_comp = "node-"+std::to_string(j);
     //set derivatives of component j
     for(unsigned i=0; i<_n_in; i++)
       setDerivative( getPntrToComponent(name_comp),i, der[i] );
   }
-}
-}
-}
+
+  //set CV values
+  vector<float> cvs = this->tensor_to_vector (output);
+  for(unsigned j=0; j<_n_out; j++) {
+    string name_comp = "node-"+std::to_string(j);
+    getPntrToComponent(name_comp)->set(cvs[j]);
+  }
+
 }
 
-#endif
+
+} //PLMD
+} //function
+} //pytorch
+
+#endif //PLUMED_HAS_LIBTORCH
diff --git a/src/secondarystructure/AntibetaRMSD.cpp b/src/secondarystructure/AntibetaRMSD.cpp
index c06abc7e3c..bab794e256 100644
--- a/src/secondarystructure/AntibetaRMSD.cpp
+++ b/src/secondarystructure/AntibetaRMSD.cpp
@@ -112,11 +112,11 @@ AntibetaRMSD::AntibetaRMSD(const ActionOptions&ao):
 
   bool intra_chain(false), inter_chain(false);
   std::string style; parse("STYLE",style);
-  if( style=="all" ) {
+  if( Tools::caseInSensStringCompare(style, "all") ) {
     intra_chain=true; inter_chain=true;
-  } else if( style=="inter") {
+  } else if( Tools::caseInSensStringCompare(style, "inter") ) {
     intra_chain=false; inter_chain=true;
-  } else if( style=="intra") {
+  } else if( Tools::caseInSensStringCompare(style, "intra") ) {
     intra_chain=true; inter_chain=false;
   } else {
     error( style + " is not a valid directive for the STYLE keyword");
diff --git a/src/secondarystructure/ParabetaRMSD.cpp b/src/secondarystructure/ParabetaRMSD.cpp
index 9e2e06ea52..1ef9fc9101 100644
--- a/src/secondarystructure/ParabetaRMSD.cpp
+++ b/src/secondarystructure/ParabetaRMSD.cpp
@@ -113,11 +113,11 @@ ParabetaRMSD::ParabetaRMSD(const ActionOptions&ao):
 
   bool intra_chain(false), inter_chain(false);
   std::string style; parse("STYLE",style);
-  if( style=="all" ) {
+  if( Tools::caseInSensStringCompare(style, "all") ) {
     intra_chain=true; inter_chain=true;
-  } else if( style=="inter") {
+  } else if( Tools::caseInSensStringCompare(style, "inter") ) {
     intra_chain=false; inter_chain=true;
-  } else if( style=="intra") {
+  } else if( Tools::caseInSensStringCompare(style, "intra") ) {
     intra_chain=true; inter_chain=false;
   } else {
     error( style + " is not a valid directive for the STYLE keyword");
@@ -148,7 +148,7 @@ ParabetaRMSD::ParabetaRMSD(const ActionOptions&ao):
   }
   // This constructs all conceivable sections of antibeta sheet that form between chains
   if( inter_chain ) {
-    if( chains.size()==1 && style!="all" ) error("there is only one chain defined so cannot use inter_chain option");
+    if( chains.size()==1 && !Tools::caseInSensStringCompare(style, "all") ) error("there is only one chain defined so cannot use inter_chain option");
     std::vector<unsigned> nlist(30);
     for(unsigned ichain=1; ichain<chains.size(); ++ichain) {
       unsigned iprev=0; for(unsigned i=0; i<ichain; ++i) iprev+=chains[i];
diff --git a/src/secondarystructure/SecondaryStructureRMSD.cpp b/src/secondarystructure/SecondaryStructureRMSD.cpp
index 4b6febcefe..10b4c1db8a 100644
--- a/src/secondarystructure/SecondaryStructureRMSD.cpp
+++ b/src/secondarystructure/SecondaryStructureRMSD.cpp
@@ -115,7 +115,8 @@ void SecondaryStructureRMSD::readBackboneAtoms( const std::string& moltype, std:
   std::vector<std::string> resstrings; parseVector( "RESIDUES", resstrings );
   if( !verbose_output ) {
     if(resstrings.size()==0) error("residues are not defined, check the keyword RESIDUES");
-    else if(resstrings[0]=="all") {
+    else if( Tools::caseInSensStringCompare(resstrings[0], "all") ) {
+      resstrings[0]="all";
       log.printf("  examining all possible secondary structure combinations\n");
     } else {
       log.printf("  examining secondary structure in residue positions : %s \n",resstrings[0].c_str() );
diff --git a/src/setup/Load.cpp b/src/setup/Load.cpp
index 03283662e5..36b10902ae 100644
--- a/src/setup/Load.cpp
+++ b/src/setup/Load.cpp
@@ -106,6 +106,7 @@ PLUMED_REGISTER_ACTION(Load,"LOAD")
 void Load::registerKeywords( Keywords& keys ) {
   ActionSetup::registerKeywords(keys);
   keys.add("compulsory","FILE","file to be loaded");
+  keys.addFlag("GLOBAL",false,"when selected the shared object is LOADed with RTLD_GLOBAL instead of RTLD_LOCAL");
 }
 
 Load::Load(const ActionOptions&ao):
@@ -114,8 +115,10 @@ Load::Load(const ActionOptions&ao):
 {
   std::string f;
   parse("FILE",f);
+  bool loadWithGlobal=false;
+  parseFlag("GLOBAL",loadWithGlobal);
   checkRead();
-  plumed.load(f);
+  plumed.load(f,loadWithGlobal);
 }
 
 }
diff --git a/src/tools/DLLoader.cpp b/src/tools/DLLoader.cpp
index 1db9104114..ec6527d825 100644
--- a/src/tools/DLLoader.cpp
+++ b/src/tools/DLLoader.cpp
@@ -37,9 +37,13 @@ bool DLLoader::installed() {
 }
 
 
-void* DLLoader::load(const std::string&s) {
+void* DLLoader::load(const std::string&s, const bool useGlobal) {
 #ifdef __PLUMED_HAS_DLOPEN
-  void* p=dlopen(s.c_str(),RTLD_NOW|RTLD_LOCAL);
+  void* p=nullptr;
+  if (useGlobal)
+    p=dlopen(s.c_str(),RTLD_NOW|RTLD_GLOBAL);
+  else
+    p=dlopen(s.c_str(),RTLD_NOW|RTLD_LOCAL);
   if(!p) {
     lastError=dlerror();
   } else {
diff --git a/src/tools/DLLoader.h b/src/tools/DLLoader.h
index dde8f1fcfa..312f1f3178 100644
--- a/src/tools/DLLoader.h
+++ b/src/tools/DLLoader.h
@@ -40,23 +40,23 @@ namespace PLMD {
 class DLLoader {
   std::stack<void*> handles;
   std::string lastError;
-/// Deleted copy constructor
+  /// Deleted copy constructor
   DLLoader(const DLLoader&) = delete;
-/// Deleted assignment
+  /// Deleted assignment
   DLLoader&operator=(const DLLoader&) = delete;
 public:
-/// Default constructor
+  /// Default constructor
   DLLoader();
-/// Cleanup
+  /// Cleanup
   ~DLLoader();
-/// Load a library, returning its handle
-  void* load(const std::string&);
-/// Returns the last error in dynamic loader
+  /// Load a library, returning its handle
+  void* load(const std::string&, bool=false);
+  /// Returns the last error in dynamic loader
   const std::string & error();
-/// Returns true if the dynamic loader is available (on some systems it may not).
+  /// Returns true if the dynamic loader is available (on some systems it may not).
   static bool installed();
 };
 
-}
+} // namespace PLMD
 
 #endif
diff --git a/src/tools/FileBase.cpp b/src/tools/FileBase.cpp
index 9e656eb022..3cc79af87e 100644
--- a/src/tools/FileBase.cpp
+++ b/src/tools/FileBase.cpp
@@ -78,7 +78,7 @@ bool FileBase::FileExist(const std::string& path) {
   // first try with suffix
   FILE *ff=std::fopen(const_cast<char*>(this->path.c_str()),"r");
 // call fclose when ff goes out of scope
-  auto deleter=[](FILE* f) { if(f) std::fclose(f); };
+  auto deleter=[](auto f) { if(f) std::fclose(f); };
   std::unique_ptr<FILE,decltype(deleter)> fp_deleter(ff,deleter);
 
   if(!ff) {
diff --git a/src/tools/OpenMP.cpp b/src/tools/OpenMP.cpp
index ada29dea50..d8832dd903 100644
--- a/src/tools/OpenMP.cpp
+++ b/src/tools/OpenMP.cpp
@@ -29,40 +29,48 @@
 
 namespace PLMD {
 
-
+namespace OpenMP {
+///singleton struct to treat the openMP setting as a global variables, but with a layer of encapsulation
 struct OpenMPVars {
   unsigned cacheline_size=512;
   bool cache_set=false;
   unsigned num_threads=1;
   bool nt_env_set=false;
+  static OpenMPVars & get() {
+    static OpenMPVars vars;
+    return vars;
+  }
+private:
+  OpenMPVars()=default;
+  OpenMPVars(OpenMPVars&)=delete;
+  OpenMPVars& operator=(OpenMPVars&&)=delete;
 };
 
-static OpenMPVars & getOpenMPVars() {
-  static OpenMPVars vars;
-  return vars;
+void setNumThreads(const unsigned nt) {
+  OpenMPVars::get().num_threads=nt;
 }
 
-void OpenMP::setNumThreads(const unsigned nt) {
-  getOpenMPVars().num_threads=nt;
-}
-
-unsigned OpenMP::getCachelineSize() {
-  if(!getOpenMPVars().cache_set) {
-    if(std::getenv("PLUMED_CACHELINE_SIZE")) Tools::convert(std::getenv("PLUMED_CACHELINE_SIZE"),getOpenMPVars().cacheline_size);
-    getOpenMPVars().cache_set = true;
+unsigned getCachelineSize() {
+  if(!OpenMPVars::get().cache_set) {
+    if(std::getenv("PLUMED_CACHELINE_SIZE")) {
+      Tools::convert(std::getenv("PLUMED_CACHELINE_SIZE"),OpenMPVars::get().cacheline_size);
+    }
+    OpenMPVars::get().cache_set = true;
   }
-  return getOpenMPVars().cacheline_size;
+  return OpenMPVars::get().cacheline_size;
 }
 
-unsigned OpenMP::getNumThreads() {
-  if(!getOpenMPVars().nt_env_set) {
-    if(std::getenv("PLUMED_NUM_THREADS")) Tools::convert(std::getenv("PLUMED_NUM_THREADS"),getOpenMPVars().num_threads);
-    getOpenMPVars().nt_env_set = true;
+unsigned getNumThreads() {
+  if(!OpenMPVars::get().nt_env_set) {
+    if(std::getenv("PLUMED_NUM_THREADS")) {
+      Tools::convert(std::getenv("PLUMED_NUM_THREADS"),OpenMPVars::get().num_threads);
+    }
+    OpenMPVars::get().nt_env_set = true;
   }
-  return getOpenMPVars().num_threads;
+  return OpenMPVars::get().num_threads;
 }
 
-unsigned OpenMP::getThreadNum() {
+unsigned getThreadNum() {
 #if defined(_OPENMP)
   return omp_get_thread_num();
 #else
@@ -70,9 +78,5 @@ unsigned OpenMP::getThreadNum() {
 #endif
 }
 
-
-
-}
-
-
-
+}//namespace OpenMP
+}//namespace PLMD
diff --git a/src/tools/OpenMP.h b/src/tools/OpenMP.h
index 1d727aa659..64a5df21ae 100644
--- a/src/tools/OpenMP.h
+++ b/src/tools/OpenMP.h
@@ -26,53 +26,47 @@
 
 namespace PLMD {
 
-class OpenMP {
-
-public:
+namespace OpenMP {
 
 /// Set number of threads that can be used by openMP
-  static void setNumThreads(const unsigned nt);
+void setNumThreads(const unsigned nt);
 
 /// Get number of threads that can be used by openMP
-  static unsigned getNumThreads();
+unsigned getNumThreads();
 
 /// Returns a unique thread identification number within the current team
-  static unsigned getThreadNum();
+unsigned getThreadNum();
 
 /// get cacheline size
-  static unsigned getCachelineSize();
+unsigned getCachelineSize();
 
 /// Get a reasonable number of threads so as to access to an array of size s located at x
-  template<typename T>
-  static unsigned getGoodNumThreads(const T*x,unsigned s);
-
-/// Get a reasonable number of threads so as to access to vector v;
-  template<typename T>
-  static unsigned getGoodNumThreads(const std::vector<T> & v);
-
-};
-
 template<typename T>
-unsigned OpenMP::getGoodNumThreads(const T*x,unsigned n) {
-  unsigned long long p=(unsigned long long) x;
-  (void) p; // this is not to have warnings. notice that the pointer location is not used actually.
-// a factor two is necessary since there is no guarantee that x is aligned
-// to cache line boundary
+unsigned getGoodNumThreads(const T* /*getTheType*/,unsigned n) {
+  // this is more or less the equivalent of writing "unsigned getGoodNumThreads<T>(unsigned n)"
+
+  // a factor two is necessary since there is no guarantee that x is aligned
+  // to cache line boundary
   unsigned m=n*sizeof(T)/(2*getCachelineSize());
   unsigned numThreads=getNumThreads();
-  if(m>=numThreads) m=numThreads;
-  else m=1;
+  if(m>=numThreads) {
+    m=numThreads;
+  } else {
+    //it is better to use either all the active threads or only one
+    //this solves a performance problem as explained in issue #415
+    m=1;
+  }
   return m;
 }
 
-
+/// Get a reasonable number of threads so as to access to vector v
 template<typename T>
-unsigned OpenMP::getGoodNumThreads(const std::vector<T> & v) {
+unsigned getGoodNumThreads(const std::vector<T> & v) {
   if(v.size()==0) return 1;
   else return getGoodNumThreads(&v[0],v.size());
 }
 
-
-}
+}//namespace OpenMP
+}//namespace PLMD
 
 #endif
diff --git a/src/tools/PDB.cpp b/src/tools/PDB.cpp
index dd18b1ac5d..52071817bf 100644
--- a/src/tools/PDB.cpp
+++ b/src/tools/PDB.cpp
@@ -396,7 +396,7 @@ bool PDB::read(const std::string&file,bool naturalUnits,double scale) {
   FILE* fp=std::fopen(file.c_str(),"r");
   if(!fp) return false;
 // call fclose when exiting this function
-  auto deleter=[](FILE* f) { std::fclose(f); };
+  auto deleter=[](auto f) { std::fclose(f); };
   std::unique_ptr<FILE,decltype(deleter)> fp_deleter(fp,deleter);
   readFromFilepointer(fp,naturalUnits,scale);
   return true;
@@ -619,6 +619,132 @@ void PDB::print( const double& lunits, GenericMolInfo* mymoldat, OFile& ofile, c
   ofile.printf("END\n");
 }
 
+bool PDB::allowedResidue( const std::string& type, const std::string& residuename ) const {
+  if( type=="protein" ) {
+    if(residuename=="ALA") return true;
+    else if(residuename=="ARG") return true;
+    else if(residuename=="ASN") return true;
+    else if(residuename=="ASP") return true;
+    else if(residuename=="CYS") return true;
+    else if(residuename=="GLN") return true;
+    else if(residuename=="GLU") return true;
+    else if(residuename=="GLY") return true;
+    else if(residuename=="HIS") return true;
+    else if(residuename=="ILE") return true;
+    else if(residuename=="LEU") return true;
+    else if(residuename=="LYS") return true;
+    else if(residuename=="MET") return true;
+    else if(residuename=="PHE") return true;
+    else if(residuename=="PRO") return true;
+    else if(residuename=="SER") return true;
+    else if(residuename=="THR") return true;
+    else if(residuename=="TRP") return true;
+    else if(residuename=="TYR") return true;
+    else if(residuename=="VAL") return true;
+// Terminal groups
+    else if(residuename=="ACE") return true;
+    else if(residuename=="NME") return true;
+    else if(residuename=="NH2") return true;
+// Alternative residue names in common force fields
+    else if(residuename=="GLH") return true; // neutral GLU
+    else if(residuename=="ASH") return true; // neutral ASP
+    else if(residuename=="HID") return true; // HIS-D amber
+    else if(residuename=="HSD") return true; // HIS-D charmm
+    else if(residuename=="HIE") return true; // HIS-E amber
+    else if(residuename=="HSE") return true; // HIS-E charmm
+    else if(residuename=="HIP") return true; // HIS-P amber
+    else if(residuename=="HSP") return true; // HIS-P charmm
+// Weird amino acids
+    else if(residuename=="NLE") return true;
+    else if(residuename=="SFO") return true;
+    else return false;
+  } else if( type=="dna" ) {
+    if(residuename=="A") return true;
+    else if(residuename=="A5") return true;
+    else if(residuename=="A3") return true;
+    else if(residuename=="AN") return true;
+    else if(residuename=="G") return true;
+    else if(residuename=="G5") return true;
+    else if(residuename=="G3") return true;
+    else if(residuename=="GN") return true;
+    else if(residuename=="T") return true;
+    else if(residuename=="T5") return true;
+    else if(residuename=="T3") return true;
+    else if(residuename=="TN") return true;
+    else if(residuename=="C") return true;
+    else if(residuename=="C5") return true;
+    else if(residuename=="C3") return true;
+    else if(residuename=="CN") return true;
+    else if(residuename=="DA") return true;
+    else if(residuename=="DA5") return true;
+    else if(residuename=="DA3") return true;
+    else if(residuename=="DAN") return true;
+    else if(residuename=="DG") return true;
+    else if(residuename=="DG5") return true;
+    else if(residuename=="DG3") return true;
+    else if(residuename=="DGN") return true;
+    else if(residuename=="DT") return true;
+    else if(residuename=="DT5") return true;
+    else if(residuename=="DT3") return true;
+    else if(residuename=="DTN") return true;
+    else if(residuename=="DC") return true;
+    else if(residuename=="DC5") return true;
+    else if(residuename=="DC3") return true;
+    else if(residuename=="DCN") return true;
+    else return false;
+  } else if( type=="rna" ) {
+    if(residuename=="A") return true;
+    else if(residuename=="A5") return true;
+    else if(residuename=="A3") return true;
+    else if(residuename=="AN") return true;
+    else if(residuename=="G") return true;
+    else if(residuename=="G5") return true;
+    else if(residuename=="G3") return true;
+    else if(residuename=="GN") return true;
+    else if(residuename=="U") return true;
+    else if(residuename=="U5") return true;
+    else if(residuename=="U3") return true;
+    else if(residuename=="UN") return true;
+    else if(residuename=="C") return true;
+    else if(residuename=="C5") return true;
+    else if(residuename=="C3") return true;
+    else if(residuename=="CN") return true;
+    else if(residuename=="RA") return true;
+    else if(residuename=="RA5") return true;
+    else if(residuename=="RA3") return true;
+    else if(residuename=="RAN") return true;
+    else if(residuename=="RG") return true;
+    else if(residuename=="RG5") return true;
+    else if(residuename=="RG3") return true;
+    else if(residuename=="RGN") return true;
+    else if(residuename=="RU") return true;
+    else if(residuename=="RU5") return true;
+    else if(residuename=="RU3") return true;
+    else if(residuename=="RUN") return true;
+    else if(residuename=="RC") return true;
+    else if(residuename=="RC5") return true;
+    else if(residuename=="RC3") return true;
+    else if(residuename=="RCN") return true;
+    else return false;
+  } else if( type=="water" ) {
+    if(residuename=="SOL") return true;
+    if(residuename=="WAT") return true;
+    return false;
+  } else if( type=="ion" ) {
+    if(residuename=="IB+") return true;
+    if(residuename=="CA") return true;
+    if(residuename=="CL") return true;
+    if(residuename=="NA") return true;
+    if(residuename=="MG") return true;
+    if(residuename=="K") return true;
+    if(residuename=="RB") return true;
+    if(residuename=="CS") return true;
+    if(residuename=="LI") return true;
+    if(residuename=="ZN") return true;
+    return false;
+  }
+  return false;
+}
 
 }
 
diff --git a/src/tools/PDB.h b/src/tools/PDB.h
index 2082234570..3a39f45610 100644
--- a/src/tools/PDB.h
+++ b/src/tools/PDB.h
@@ -146,6 +146,8 @@ class PDB {
   const Vector & getBoxAng()const;
 /// Returns box axis vectors
   const Tensor & getBoxVec()const;
+/// Return true if the residue name is one of the allowed reisude names e.g. one of the 20 amino acids for proteins
+  bool allowedResidue( const std::string& type, const std::string& residuename ) const;
 };
 
 }
diff --git a/src/tools/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp
index b6dd1820eb..38341242eb 100644
--- a/src/tools/SwitchingFunction.cpp
+++ b/src/tools/SwitchingFunction.cpp
@@ -451,7 +451,7 @@ double SwitchingFunction::calculate(double distance,double&dfunc)const {
       double exprdist=std::exp(rdist2);
       double exprmdist=1.0/exprdist;
       result=1./(1.+exprdist);
-      dfunc=-1.0/(exprmdist+1.0)/(1.+exprdist);
+      dfunc=-beta/(exprmdist+1.0)/(1.+exprdist)/invr0;
     } else if(type==gaussian) {
       result=std::exp(-0.5*rdist*rdist);
       dfunc=-rdist*result;
@@ -486,8 +486,10 @@ double SwitchingFunction::calculate(double distance,double&dfunc)const {
       result=expression[t].evaluate();
       dfunc=expression_deriv[t].evaluate();
     } else plumed_merror("Unknown switching function type");
-// this is for the chain rule:
+// this is for the chain rule (derivative of rdist):
     dfunc*=invr0;
+// for any future switching functions, be aware that multiplying invr0 is only correct for functions of rdist = (r-d0)/r0.
+
 // this is because calculate() sets dfunc to the derivative divided times the distance.
 // (I think this is misleading and I would like to modify it - GB)
     dfunc/=distance;
diff --git a/src/tools/Tools.cpp b/src/tools/Tools.cpp
index 76bfee3698..92eed9f18e 100644
--- a/src/tools/Tools.cpp
+++ b/src/tools/Tools.cpp
@@ -25,14 +25,10 @@
 #include "IFile.h"
 #include "lepton/Lepton.h"
 #include <cstring>
-#include <dirent.h>
 #include <iostream>
 #include <map>
-#if defined(__PLUMED_HAS_CHDIR) || defined(__PLUMED_HAS_GETCWD)
-#include <unistd.h>
-#endif
-
 #include <iomanip>
+#include <filesystem>
 
 namespace PLMD {
 
@@ -273,6 +269,14 @@ void Tools::trim(std::string & s) {
   if(n!=std::string::npos) s.resize(n+1);
 }
 
+void Tools::ltrim(std::string & s) {
+  auto n=s.find_first_not_of(" \t");
+  if(n!=std::string::npos) {
+    s = s.substr(n, s.length()-n);
+    s.shrink_to_fit();
+  }
+}
+
 void Tools::trimComments(std::string & s) {
   auto n=s.find_first_of("#");
   if(n!=std::string::npos) s.resize(n);
@@ -358,23 +362,9 @@ void Tools::interpretLabel(std::vector<std::string>&s) {
 }
 
 std::vector<std::string> Tools::ls(const std::string&d) {
-  DIR*dir;
   std::vector<std::string> result;
-  if ((dir=opendir(d.c_str()))) {
-#if defined(__PLUMED_HAS_READDIR_R)
-    struct dirent ent;
-#endif
-    while(true) {
-      struct dirent *res;
-#if defined(__PLUMED_HAS_READDIR_R)
-      readdir_r(dir,&ent,&res);
-#else
-      res=readdir(dir);
-#endif
-      if(!res) break;
-      if(std::string(res->d_name)!="." && std::string(res->d_name)!="..") result.push_back(res->d_name);
-    }
-    closedir (dir);
+  for (auto const& dir_entry : std::filesystem::directory_iterator{d}) {
+    result.push_back(dir_entry.path().filename());
   }
   return result;
 }
@@ -420,31 +410,20 @@ bool Tools::findKeyword(const std::vector<std::string>&line,const std::string&ke
   return false;
 }
 
-Tools::DirectoryChanger::DirectoryChanger(const char*path) {
+Tools::DirectoryChanger::DirectoryChanger(const char*path):
+  path(std::filesystem::current_path())
+{
   if(!path) return;
   if(std::strlen(path)==0) return;
-#ifdef __PLUMED_HAS_GETCWD
-  char* ret=getcwd(cwd,buffersize);
-  plumed_assert(ret)<<"Name of current directory too long, increase buffer size";
-#else
-  plumed_error()<<"You are trying to use DirectoryChanger but your system does not support getcwd";
-#endif
-#ifdef __PLUMED_HAS_CHDIR
-  int r=chdir(path);
-  plumed_assert(r==0) <<"Cannot chdir to directory "<<path<<". The directory must exist!";
-#else
-  plumed_error()<<"You are trying to use DirectoryChanger but your system does not support chdir";
-#endif
+  std::filesystem::current_path(path);
 }
 
 Tools::DirectoryChanger::~DirectoryChanger() {
-#ifdef __PLUMED_HAS_CHDIR
-  if(std::strlen(cwd)==0) return;
-  int ret=chdir(cwd);
-// we cannot put an assertion here (in a destructor) otherwise cppcheck complains
-// we thus just report the problem
-  if(ret!=0) std::fprintf(stderr,"+++ WARNING: cannot cd back to directory %s\n",cwd);
-#endif
+  try {
+    std::filesystem::current_path(path);
+  } catch(std::filesystem::filesystem_error & e) {
+    std::fprintf(stderr,"+++ WARNING: cannot cd back to directory %s\n",path.c_str());
+  }
 }
 
 std::unique_ptr<std::lock_guard<std::mutex>> Tools::molfile_lock() {
diff --git a/src/tools/Tools.h b/src/tools/Tools.h
index 802a2f4a72..2de9cd10a2 100644
--- a/src/tools/Tools.h
+++ b/src/tools/Tools.h
@@ -37,6 +37,8 @@
 #include <cstddef>
 #include <queue>
 #include <mutex>
+#include <filesystem>
+#include <utility>
 
 namespace PLMD {
 
@@ -120,6 +122,8 @@ class Tools {
 /// Convert anything into anything, throwing an exception in case there is an error
 /// Remove trailing blanks
   static void trim(std::string & s);
+/// Remove leading blanks
+  static void ltrim(std::string & s);
 /// Remove trailing comments
   static void trimComments(std::string & s);
 /// Apply pbc for a unitary cell
@@ -208,36 +212,16 @@ class Tools {
 /// In case system calls to change dir are not available it throws an exception.
 /// \warning By construction, changing directory breaks thread safety! Use with care.
   class DirectoryChanger {
-    static const std::size_t buffersize=4096;
-    char cwd[buffersize]= {0};
+    const std::filesystem::path path;
   public:
     explicit DirectoryChanger(const char*path);
     ~DirectoryChanger();
   };
-/// Mimic C++14 std::make_unique
-  template<class T> struct _Unique_if {
-    typedef std::unique_ptr<T> _Single_object;
-  };
-  template<class T> struct _Unique_if<T[]> {
-    typedef std::unique_ptr<T[]> _Unknown_bound;
-  };
-  template<class T, std::size_t N> struct _Unique_if<T[N]> {
-    typedef void _Known_bound;
-  };
+
   template<class T, class... Args>
-  static typename _Unique_if<T>::_Single_object
-  make_unique(Args&&... args) {
-    return std::unique_ptr<T>(new T(std::forward<Args>(args)...));
+  static auto make_unique(Args&&... args) {
+    return std::make_unique<T>(std::forward<Args>(args)...);
   }
-  template<class T>
-  static typename _Unique_if<T>::_Unknown_bound
-  make_unique(std::size_t n) {
-    typedef typename std::remove_extent<T>::type U;
-    return std::unique_ptr<T>(new U[n]());
-  }
-  template<class T, class... Args>
-  static typename _Unique_if<T>::_Known_bound
-  make_unique(Args&&...) = delete;
 
   static void set_to_zero(double*ptr,unsigned n) {
     for(unsigned i=0; i<n; i++) ptr[i]=0.0;
diff --git a/src/vatom/Center.cpp b/src/vatom/Center.cpp
index 3ac5faf534..694a1a31ca 100644
--- a/src/vatom/Center.cpp
+++ b/src/vatom/Center.cpp
@@ -24,6 +24,7 @@
 #include "core/PlumedMain.h"
 #include "core/Atoms.h"
 #include <cmath>
+#include <limits>
 
 namespace PLMD {
 namespace vatom {
@@ -152,7 +153,7 @@ void Center::registerKeywords(Keywords& keys) {
 Center::Center(const ActionOptions&ao):
   Action(ao),
   ActionWithVirtualAtom(ao),
-  charge_(nan("")),
+  charge_(std::numeric_limits<double>::lowest()),
   mass_(-1),
   isChargeSet_(false),
   isMassSet_(false),
@@ -169,7 +170,7 @@ Center::Center(const ActionOptions&ao):
   parseFlag("NOPBC",nopbc);
   parseFlag("PHASES",phases);
   parse("SET_CHARGE",charge_);
-  if(!std::isnan(charge_)) isChargeSet_=true;
+  if(charge_!=std::numeric_limits<double>::lowest()) isChargeSet_=true;
   parse("SET_MASS",mass_);
   if(mass_>0.) isMassSet_=true;
   if(mass_==0.) error("SETMASS must be greater than 0");
diff --git a/src/wrapper/Plumed.h b/src/wrapper/Plumed.h
index 6000a6c022..b1a3b61aea 100644
--- a/src/wrapper/Plumed.h
+++ b/src/wrapper/Plumed.h
@@ -424,6 +424,7 @@
 
 */
 
+
 /* BEGINNING OF DECLARATIONS */
 
 /* SETTING DEFAULT VALUES FOR CONTROL MACROS */
@@ -488,6 +489,15 @@
 #  endif
 #endif
 
+/*
+  1: Enable RTLD_DEEPBIND when possible (default)
+  0: Disable RTLD_DEEPBIND
+*/
+
+#ifndef __PLUMED_WRAPPER_ENABLE_RTLD_DEEPBIND
+#define __PLUMED_WRAPPER_ENABLE_RTLD_DEEPBIND 1
+#endif
+
 /*
   1: enable C++ wrapper (default)
   0: disable C++ wrapper
@@ -634,6 +644,14 @@
 #define __PLUMED_WRAPPER_LIBCXX11 0
 #endif
 
+/*
+ By default, assume C++17 compliant library is not available.
+*/
+
+#ifndef __PLUMED_WRAPPER_LIBCXX17
+#define __PLUMED_WRAPPER_LIBCXX17 0
+#endif
+
 /* The following macros are just to define shortcuts */
 
 /* Simplify addition of extern "C" blocks.  */
@@ -826,6 +844,12 @@ typedef struct {
   const void* opt;
 } plumed_safeptr;
 
+/* local structure */
+typedef struct plumed_error_filesystem_path {
+  __PLUMED_WRAPPER_STD size_t numbytes;
+  void* ptr;
+} plumed_error_filesystem_path;
+
 /**
   Small structure that is only defined locally to retrieve errors.
 
@@ -866,6 +890,12 @@ typedef struct plumed_error {
   int code;
   /** error code for system_error */
   int error_code;
+  /** category - for errors */
+  int error_category;
+  /** path1 - for filesystem_error */
+  plumed_error_filesystem_path path1;
+  /** path2 - for filesystem_error */
+  plumed_error_filesystem_path path2;
   /** message */
   const char* what;
   /** the buffer containing the message to be deallocated */
@@ -879,6 +909,11 @@ __PLUMED_WRAPPER_STATIC_INLINE void plumed_error_init(plumed_error* error) __PLU
   assert(error);
   error->code=0;
   error->error_code=0;
+  error->error_category=0;
+  error->path1.numbytes=0;
+  error->path1.ptr=__PLUMED_WRAPPER_CXX_NULLPTR;
+  error->path2.numbytes=0;
+  error->path2.ptr=__PLUMED_WRAPPER_CXX_NULLPTR;
   error->what=__PLUMED_WRAPPER_CXX_NULLPTR;
   error->what_buffer=__PLUMED_WRAPPER_CXX_NULLPTR;
   error->nested=__PLUMED_WRAPPER_CXX_NULLPTR;
@@ -891,6 +926,12 @@ __PLUMED_WRAPPER_STATIC_INLINE void plumed_error_finalize(plumed_error error) __
     plumed_error_finalize(*error.nested);
     plumed_free(error.nested);
   }
+  if(error.path1.ptr) {
+    plumed_free(error.path1.ptr);
+  }
+  if(error.path2.ptr) {
+    plumed_free(error.path2.ptr);
+  }
   if(error.what_buffer) {
     plumed_free(error.what_buffer);
   }
@@ -990,6 +1031,7 @@ __PLUMED_WRAPPER_STATIC_INLINE void plumed_error_set(void*ptr,int code,const cha
   plumed_error* error;
   __PLUMED_WRAPPER_STD size_t len;
   void*const* options;
+  plumed_error_filesystem_path path;
 
   error=(plumed_error*) ptr;
 
@@ -1016,6 +1058,51 @@ __PLUMED_WRAPPER_STATIC_INLINE void plumed_error_set(void*ptr,int code,const cha
       }
       options+=2;
     }
+
+    options=(void*const*)opt;
+    while(*options) {
+      /* C: error_category */
+      if(*((const char*)*options)=='C' && *(options+1)) {
+        error->error_category=*((const int*)*(options+1));
+        break;
+      }
+      options+=2;
+    }
+
+    options=(void*const*)opt;
+    while(*options) {
+      /* path 1 */
+      if(*((const char*)*options)=='p' && *(options+1)) {
+        path=*(plumed_error_filesystem_path*)*(options+1);
+        error->path1.ptr=plumed_malloc(path.numbytes);
+        if(!error->path1.ptr) {
+          plumed_error_set_bad_alloc(error);
+          return;
+        }
+        error->path1.numbytes=path.numbytes;
+        __PLUMED_WRAPPER_STD memcpy(error->path1.ptr,path.ptr,path.numbytes);
+        break;
+      }
+      options+=2;
+    }
+
+    options=(void*const*)opt;
+    while(*options) {
+      /* path 2 */
+      if(*((const char*)*options)=='q' && *(options+1)) {
+        path=*(plumed_error_filesystem_path*)*(options+1);
+        error->path2.ptr=plumed_malloc(path.numbytes);
+        if(!error->path2.ptr) {
+          plumed_error_set_bad_alloc(error);
+          return;
+        }
+        error->path2.numbytes=path.numbytes;
+        __PLUMED_WRAPPER_STD memcpy(error->path2.ptr,path.ptr,path.numbytes);
+        break;
+      }
+      options+=2;
+    }
+
     options=(void*const*)opt;
     while(*options) {
       /* n: nested exception */
@@ -1674,6 +1761,13 @@ __PLUMED_WRAPPER_EXTERN_C_END /*}*/
 #include <future> /* future_category */
 #include <memory> /* bad_weak_ptr */
 #include <functional> /* bad_function_call */
+#include <regex> /* regex_error */
+#endif
+#if __cplusplus >= 201703L && __PLUMED_WRAPPER_LIBCXX17
+#include <any> /* bad_any_cast */
+#include <variant> /* bad_variant_access */
+#include <optional> /* bad_optional_access */
+#include <filesystem> /* filesystem_error */
 #endif
 
 #if __cplusplus > 199711L
@@ -1745,6 +1839,12 @@ class Plumed {
       if(h.code>=10110 && h.code<10115) f(::std::domain_error(msg));
       if(h.code>=10115 && h.code<10120) f(::std::length_error(msg));
       if(h.code>=10120 && h.code<10125) f(::std::out_of_range(msg));
+#if __cplusplus >= 201703L && __PLUMED_WRAPPER_LIBCXX17
+      if(h.code==10125) f(add_buffer_to< ::std::future_error>(::std::future_error(::std::future_errc::broken_promise),msg));
+      if(h.code==10126) f(add_buffer_to< ::std::future_error>(::std::future_error(::std::future_errc::future_already_retrieved),msg));
+      if(h.code==10127) f(add_buffer_to< ::std::future_error>(::std::future_error(::std::future_errc::promise_already_satisfied),msg));
+      if(h.code==10128) f(add_buffer_to< ::std::future_error>(::std::future_error(::std::future_errc::no_state),msg));
+#endif
       f(::std::logic_error(msg));
     }
     /* runtime errors */
@@ -1757,6 +1857,40 @@ class Plumed {
       if(h.code==10221) f(::std::system_error(h.error_code,::std::system_category(),msg));
       if(h.code==10222) f(::std::system_error(h.error_code,::std::iostream_category(),msg));
       if(h.code==10223) f(::std::system_error(h.error_code,::std::future_category(),msg));
+#endif
+#if __cplusplus >= 201703L && __PLUMED_WRAPPER_LIBCXX17
+      if(h.code==10229) {
+        ::std::error_code error_code;
+        if(h.error_category==1) error_code=::std::error_code(h.error_code,::std::generic_category());
+        if(h.error_category==2) error_code=::std::error_code(h.error_code,::std::system_category());
+        if(h.error_category==3) error_code=::std::error_code(h.error_code,::std::iostream_category());
+        if(h.error_category==4) error_code=::std::error_code(h.error_code,::std::future_category());
+
+        if(!h.path1.ptr) {
+          f(::std::filesystem::filesystem_error(msg,error_code));
+        } else if(!h.path2.ptr) {
+          /*
+             In principle native_format is a possible value of an enum,
+             so should be accessible as ::std::filesystem::path::native_format
+             However, some clang versions declare it as enum class. Thus,
+             ::std::filesystem::path::format::native_format is more portable.
+          */
+          f(::std::filesystem::filesystem_error(msg,
+                                                ::std::filesystem::path(::std::filesystem::path::string_type(
+                                                    (::std::filesystem::path::value_type*) h.path1.ptr,h.path1.numbytes/sizeof(::std::filesystem::path::value_type)
+                                                    ),::std::filesystem::path::format::native_format),
+                                                error_code));
+        } else {
+          f(::std::filesystem::filesystem_error(msg,
+                                                ::std::filesystem::path(::std::filesystem::path::string_type(
+                                                    (::std::filesystem::path::value_type*) h.path1.ptr,h.path1.numbytes/sizeof(::std::filesystem::path::value_type)
+                                                    ),::std::filesystem::path::format::native_format),
+                                                ::std::filesystem::path(::std::filesystem::path::string_type(
+                                                    (::std::filesystem::path::value_type*) h.path2.ptr,h.path2.numbytes/sizeof(::std::filesystem::path::value_type)
+                                                    ),::std::filesystem::path::format::native_format),
+                                                error_code));
+        }
+      }
 #endif
       if(h.code>=10230 && h.code<10240) {
 #if __cplusplus > 199711L && __PLUMED_WRAPPER_LIBCXX11
@@ -1768,12 +1902,32 @@ class Plumed {
 #endif
         f(::std::ios_base::failure(msg));
       }
+#if __cplusplus > 199711L && __PLUMED_WRAPPER_LIBCXX11
+      if(h.code==10240) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_collate),msg));
+      if(h.code==10241) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_ctype),msg));
+      if(h.code==10242) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_escape),msg));
+      if(h.code==10243) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_backref),msg));
+      if(h.code==10244) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_brack),msg));
+      if(h.code==10245) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_paren),msg));
+      if(h.code==10246) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_brace),msg));
+      if(h.code==10247) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_badbrace),msg));
+      if(h.code==10248) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_range),msg));
+      if(h.code==10249) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_space),msg));
+      if(h.code==10250) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_badrepeat),msg));
+      if(h.code==10251) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_complexity),msg));
+      if(h.code==10252) f(add_buffer_to< ::std::regex_error>(::std::regex_error(::std::regex_constants::error_stack),msg));
+#endif
       f(::std::runtime_error(msg));
     }
     /* "bad" errors */
     /* "< ::" space required in C++ < 11 */
     if(h.code>=11000 && h.code<11100) f(add_buffer_to< ::std::bad_typeid>(msg));
-    if(h.code>=11100 && h.code<11200) f(add_buffer_to< ::std::bad_cast>(msg));
+    if(h.code>=11100 && h.code<11200) {
+#if __cplusplus >= 201703L && __PLUMED_WRAPPER_LIBCXX17
+      if(h.code>=11150) f(add_buffer_to< ::std::bad_any_cast>(msg));
+#endif
+      f(add_buffer_to< ::std::bad_cast>(msg));
+    }
 #if __cplusplus > 199711L && __PLUMED_WRAPPER_LIBCXX11
     if(h.code>=11200 && h.code<11300) f(add_buffer_to< ::std::bad_weak_ptr>(msg));
     if(h.code>=11300 && h.code<11400) f(add_buffer_to< ::std::bad_function_call>(msg));
@@ -1785,6 +1939,10 @@ class Plumed {
       f(add_buffer_to< ::std::bad_alloc>(msg));
     }
     if(h.code>=11500 && h.code<11600) f(add_buffer_to< ::std::bad_exception>(msg));
+#if __cplusplus >= 201703L && __PLUMED_WRAPPER_LIBCXX17
+    if(h.code>=11600 && h.code<11700) f(add_buffer_to< ::std::bad_optional_access>(msg));
+    if(h.code>=11700 && h.code<11800) f(add_buffer_to< ::std::bad_variant_access>(msg));
+#endif
     /* lepton error */
     if(h.code>=19900 && h.code<20000) f(Plumed::LeptonException(msg));
     /* plumed exceptions */
@@ -2081,25 +2239,35 @@ class Plumed {
   class add_buffer_to:
     public T
   {
-    char msg[__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER]; \
-  public:
-    __PLUMED_WRAPPER_CXX_EXPLICIT add_buffer_to(const char * msg) __PLUMED_WRAPPER_CXX_NOEXCEPT {
+    char msg[__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER];
+    void init(const char* msg) __PLUMED_WRAPPER_CXX_NOEXCEPT {
       this->msg[0]='\0';
       __PLUMED_WRAPPER_STD strncat(this->msg,msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1);
       this->msg[__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1]='\0';
       if(PlumedGetenvExceptionsDebug() && __PLUMED_WRAPPER_STD strlen(msg) > __PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER-1) __PLUMED_WRAPPER_STD fprintf(stderr,"+++ WARNING: message will be truncated\n");
     }
-    add_buffer_to(const add_buffer_to & other) __PLUMED_WRAPPER_CXX_NOEXCEPT {
-      msg[0]='\0';
-      __PLUMED_WRAPPER_STD memcpy(msg,other.msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER);
+  public:
+    __PLUMED_WRAPPER_CXX_EXPLICIT add_buffer_to(const char * msg) __PLUMED_WRAPPER_CXX_NOEXCEPT {
+      init(msg);
+    }
+  add_buffer_to(const T& base,const char * msg) __PLUMED_WRAPPER_CXX_NOEXCEPT:
+    T(base)
+    {
+      init(msg);
+    }
+  add_buffer_to(const add_buffer_to & other) __PLUMED_WRAPPER_CXX_NOEXCEPT:
+    T(other)
+    {
+      init(other.msg);
     }
     add_buffer_to & operator=(const add_buffer_to & other) __PLUMED_WRAPPER_CXX_NOEXCEPT {
       if(this==&other) return *this;
-      msg[0]='\0';
-      __PLUMED_WRAPPER_STD memcpy(msg,other.msg,__PLUMED_WRAPPER_CXX_EXCEPTION_BUFFER);
+      init(other.msg);
       return *this;
     }
-    const char* what() const __PLUMED_WRAPPER_CXX_NOEXCEPT __PLUMED_WRAPPER_CXX_OVERRIDE {return msg;}
+    const char* what() const __PLUMED_WRAPPER_CXX_NOEXCEPT __PLUMED_WRAPPER_CXX_OVERRIDE {
+      return msg;
+    }
 #if ! (__cplusplus > 199711L)
     /* Destructor should be declared in order to have the correct throw() before C++11 */
     /* see https://stackoverflow.com/questions/50025862/why-is-the-stdexception-destructor-not-noexcept */
@@ -3523,10 +3691,12 @@ void plumed_retrieve_functions(plumed_plumedmain_function_holder* functions, plu
       if(debug) __PLUMED_FPRINTF(stderr,"|RTLD_GLOBAL");
     }
 #ifdef RTLD_DEEPBIND
+#if __PLUMED_WRAPPER_ENABLE_RTLD_DEEPBIND
     if(!__PLUMED_GETENV("PLUMED_LOAD_NODEEPBIND")) {
       dlopenmode=dlopenmode|RTLD_DEEPBIND;
       if(debug) __PLUMED_FPRINTF(stderr,"|RTLD_DEEPBIND");
     }
+#endif
 #endif
     if(debug) __PLUMED_FPRINTF(stderr," +++\n");
     p=plumed_attempt_dlopen(path,dlopenmode);
@@ -3645,7 +3815,9 @@ plumed plumed_create_dlopen(const char*path) {
 #ifdef __PLUMED_HAS_DLOPEN
   dlopenmode=RTLD_NOW|RTLD_LOCAL;
 #ifdef RTLD_DEEPBIND
-  dlopenmode=dlopenmode|RTLD_DEEPBIND;
+#if __PLUMED_WRAPPER_ENABLE_RTLD_DEEPBIND
+  if(!__PLUMED_GETENV("PLUMED_LOAD_NODEEPBIND")) dlopenmode=dlopenmode|RTLD_DEEPBIND;
+#endif
 #endif
 #else
   dlopenmode=0;
diff --git a/user-doc/GettingStarted.md b/user-doc/GettingStarted.md
index adcd5cb18d..bf48689d08 100644
--- a/user-doc/GettingStarted.md
+++ b/user-doc/GettingStarted.md
@@ -55,8 +55,7 @@ PRINT ARG=d1 FILE=colvar STRIDE=10
 Also notice that all the actions can be labeled, and that many actions besides normal collective variables can define
 one or more value, which can be then referred using the corresponding label.
 
-Actions can be referred also with POSIX regular expressions (see \ref Regex) if regex library is available on your system
-and detected at configure time.
+Actions can be referred also with POSIX regular expressions (see \ref Regex).
 You can also add \ref comments to the input or set up your input over multiple files and then create a composite input by
 \ref includes.
 
diff --git a/user-doc/ISDB.md b/user-doc/ISDB.md
index b0cb47c256..44cf7c74ce 100644
--- a/user-doc/ISDB.md
+++ b/user-doc/ISDB.md
@@ -6,7 +6,32 @@ authors: Max Bonomi and Carlo Camilloni
 reference: \cite Bonomi:2017cc 
 -->
 
-Here are listed the collective variables, functions and biases originally developed for the Integrative Structural and Dynamical Biology module of PLUMED. They are related but not limited to the interpretation and modelling of experimental data in molecular modelling.
+\section Overview
+
+The ISDB module contains collective variables, functions and biases originally developed for Integrative Structural and Dynamical Biology. They are related but not limited to the interpretation and modelling of experimental data in molecular modelling.
+
+Some of the functionalities implemented in the ISDB module require the PyTorch C++ APIs (LibTorch) to be linked against PLUMED.
+Currently, these include:
+
+- \ref EMMIVOX 
+
+To activate these functionalities, please follow the installation instructions below.
+
+\section Installation
+
+To compile PLUMED with LibTorch support, please look at the installation instruction about \ref installation-libtorch. 
+It is highly recommened to install the CUDA version of LibTorch to calculate \ref EMMIVOX efficiently on the GPU.
+
+Once LibTorch has been downloaded and the relevant environment variables are set, one can configure PLUMED with the following options:
+
+\verbatim
+> ./configure --enable-libtorch
+\endverbatim
+
+\warning 
+Libtorch APIs are still in beta phase regarding stability, so there might be breaking changes in newer versions. Currently, versions of LibTorch between 1.8.* and 2.0.0 have been tested.
+
+\section Usage
 
 - \subpage ISDBColvar
 - \subpage ISDBFunction
diff --git a/user-doc/Installation.md b/user-doc/Installation.md
index 1a275a6c34..8ce75f21e3 100644
--- a/user-doc/Installation.md
+++ b/user-doc/Installation.md
@@ -40,17 +40,12 @@ discover how to link it.
 
 \section SupportedCompilers Supported compilers
 
-As of PLUMED 2.4, we require a compiler that supports C++11. The following compilers
-(or later versions) should be sufficient:
+As of PLUMED 2.10, we require a compiler that supports C++17.
 
-- gcc 4.8.1
-- clang 3.3
-- intel 15
-
-Notice that the `./configure` script verifies that your compiler supports C++11.
-Some compilers do not declare full support, but implement anyway a number of C++11 features
-sufficient to compile PLUMED (this is the case for instance of intel 15 compiler).
-In case you see a warning about C++11 support during `./configure`
+Notice that the `./configure` script verifies that your compiler supports C++17.
+Some compilers do not declare full support, but implement anyway a number of C++17 features
+sufficient to compile PLUMED.
+In case you see a warning about C++17 support during `./configure`
 please make sure that PLUMED compiles correctly and, if possible, execute the regtests
 (using `make regtest`). Notice that we regularly test a number of compilers on travis-ci,
 and at least those compilers are guaranteed to be able to compile PLUMED correctly.
@@ -309,6 +304,55 @@ Notice that it might be necessary to add to `LDFLAGS` the path to your TCL inter
 
 Then, rebuild plumed.
 
+\subsection installation-libtorch LibTorch
+
+In order to use machine learning models optimized with PyTorch (as in the \ref PYTORCH module) or specific actions implemented in the \ref ISDB module, one needs to link the LibTorch C++ library. To do so, one can follow these instructions to download the pre-compiled library and configure PLUMED to use it.
+
+\warning 
+Libtorch APIs are still in beta phase, so there might be breaking changes in newer versions. Currently, versions between 1.8.* and 2.0.0 have been tested. Please note that if you want to link a different version it might be necessary to manually specify the required libraries within LIBS in configure. 
+
+**Download LibTorch C++ API library**
+
+You can download the pre-built LibTorch library from their <a href="https://pytorch.org/get-started/locally/"> website</a>. For example, the following script downloads the <a href="https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip"> `libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip`</a> (2.0.0, CPU, with C++11 ABI compatibility).
+
+\verbatim
+wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip 
+unzip libtorch-cxx11-abi-shared-with-deps-2.0.0+cpu.zip ; 
+\endverbatim
+
+If you have a GPU, you might want to use the CUDA-accelerated version of LibTorch. For example, the following script downloads the <a href="https://download.pytorch.org/libtorch/cu117/libtorch-shared-with-deps-2.0.0%2Bcu117.zip"> `libtorch-shared-with-deps-2.0.0%2Bcu117.zip`</a> (2.0.0, GPU, Cuda 11.7, pre-cxx11 ABI binary).
+
+\verbatim
+wget https://download.pytorch.org/libtorch/cu117/libtorch-shared-with-deps-2.0.0%2Bcu117.zip 
+unzip libtorch-shared-with-deps-2.0.0+cu117.zip 
+\endverbatim
+
+In both CPU and GPU cases, the location of the include and library files need to be exported in the environment:
+
+\verbatim
+LIBTORCH=${PWD}/libtorch
+export CPATH=${LIBTORCH}/include/torch/csrc/api/include/:${LIBTORCH}/include/:${LIBTORCH}/include/torch:$CPATH
+export INCLUDE=${LIBTORCH}/include/torch/csrc/api/include/:${LIBTORCH}/include/:${LIBTORCH}/include/torch:$INCLUDE
+export LIBRARY_PATH=${LIBTORCH}/lib:$LIBRARY_PATH
+export LD_LIBRARY_PATH=${LIBTORCH}/lib:$LD_LIBRARY_PATH
+\endverbatim
+
+Remember to add these lines also in your `~/.bashrc` or  `~/.bash_profile` file. 
+
+**Configure PLUMED**
+
+Once the environment variables are set, we can configure PLUMED with the `--enable-libtorch` keyword:
+
+\verbatim
+> ./configure --enable-libtorch
+\endverbatim
+
+**Notes** 
+- In order to activate also the \ref PYTORCH module one needs to add `--enable-modules=pytorch` or `--enable-modules=all`.
+- `--enable-libtorch` will first try first to link the CUDA-enabled library and if it does not found it will try to link the CPU-only version.
+- To verify that the linking of LibTorch is succesful, one should look at the output of the configure commands: `checking libtorch[cpu/cuda] [without extra libs/with -ltorch_cpu ... ]`.  If any of these commands are succesfull, it will return `... yes`. Otherwise, the configure will display a warning (and not an error!) that says: `configure: WARNING: cannot enable __PLUMED_HAS_LIBTORCH`. In this case, it is recommended to examine the output of the above commands in the config.log file to understand the reason (e.g. it cannot find the required libraries).
+- If you want to use the pre-cxx11 ABI LibTorch binaries (useful for instance when installing it on an HPC cluster) then you should download the related version from PyTorch website (e.g. <a href="https://download.pytorch.org/libtorch/cpu/libtorch-shared-with-deps-2.0.0%2Bcpu.zip"> `libtorch-shared-with-deps-2.0.0%2Bcpu.zip`</a>) and add the following option to the configure: `CXXFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0"`.
+
 \subsection additional-modules Additional Modules
 
 PLUMED includes some additional modules that by default are not compiled, but can be enabled during configuration.
@@ -594,7 +638,7 @@ take advantage of openMP
 
     > sudo port install plumed +mpich +clang50
 
-Notice that support for c++11 with gcc compilers is someway problematic within MacPorts
+Notice that support for c++17 with gcc compilers is someway problematic within MacPorts
 due to impossibility to use the system c++ library. For this reason, only clang compilers are supported
 (see also [this discussion](https://github.com/macports/macports-ports/pull/1252)).
 
diff --git a/user-doc/PYTORCH.md b/user-doc/PYTORCH.md
index 5abbd035fb..1b5ddbc793 100644
--- a/user-doc/PYTORCH.md
+++ b/user-doc/PYTORCH.md
@@ -1,68 +1,32 @@
-\page PYTORCH PYTORCH (Machine Learning Collective Variables)
+\page PYTORCH PYTORCH
 
 <!-- 
-description: Machine Learning Collective Variables with PyTorch (pytorch)
+description: Pytorch Module 
 authors: Luigi Bonati
-reference: \cite bonati2020data
+reference: \cite bonati2023unified
 -->
 
 \section Overview 
 
-The PYTORCH module is an interface between PyTorch machine learning library and PLUMED. It implements the \ref PYTORCH_MODEL class, which is a subclass of `Function` class. `PYTORCH_MODEL` provide the ability to load models defined in Pytorch and compiled with <a href="https://pytorch.org/docs/stable/jit.html#"> TorchScript</a>. 
+The PYTORCH module is an interface between PLUMED and the PyTorch machine learning library. It implements the \ref PYTORCH_MODEL class as subclass of `Function`, which allows for loading functions defined in Pytorch and compiled with <a href="https://pytorch.org/docs/stable/jit.html#"> TorchScript</a>. 
 
-For instance, this allows one to use the outputs of a neural network as collective variables, as done in \cite bonati2020data and in \cite bonati2021deep. Furthermore, the \ref PYTORCH_MODEL outputs can also be used as inputs for other collective variables and for data analysis tools. 
+This allows one to use the outputs of a neural network as collective variables, as described in \cite bonati2020data \cite bonati2021deep. Furthermore, the \ref PYTORCH_MODEL outputs can also be used as inputs for other CVs and for data analysis tools. Please cite \cite bonati2023unified if you use the PLUMED-libtorch interface.
 
-\section Installation
-
-This module is not installed by default. It requires the PyTorch C++ APIs (LibTorch) to be linked against PLUMED. 
-
-\warning 
-Note that Libtorch APIs are still in beta phase regarding stability, so there might be breaking changes in newer versions. Currently, versions between 1.8.* and 1.13.* are supported. Please note that if you want to link a different version it might be necessary to manually specify the required libraries within LIBS in configure. Furthermore, it is advised to use the same version of PyTorch and LibTorch to avoid compatibility issues.
-
-**Download LibTorch C++ API library**
-
-You can download the pre-built LibTorch library from their <a href="https://pytorch.org/get-started/locally/"> website</a>. For example, the following script downloads the 1.13.1 version (CPU, with C++11 ABI compatibility).
-
-\verbatim
-wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.13.1%2Bcpu.zip 
-unzip libtorch-cxx11-abi-shared-with-deps-1.13.1+cpu.zip ; 
-LIBTORCH=${PWD}/libtorch
-\endverbatim
-
-The location of the include and library files need to be exported in the environment. For convenience, we can save them in a file `sourceme.sh` inside the libtorch folder:
+The <a href="https://mlcolvar.readthedocs.io/"> `mlcolvar`</a> package can be used to optimize neural-networks CVs based on different criteria (dimensionality reduction, classification or slow dynamical modes). The CVs are optimized in Python and the resulting model is compiled with TorchScript, in order to allow the models to be employed without Python dependencies. 
 
-\verbatim
-> echo "export CPATH=${LIBTORCH}/include/torch/csrc/api/include/:${LIBTORCH}/include/:${LIBTORCH}/include/torch:$CPATH" >> ${LIBTORCH}/sourceme.sh
-> echo "export INCLUDE=${LIBTORCH}/include/torch/csrc/api/include/:${LIBTORCH}/include/:${LIBTORCH}/include/torch:$INCLUDE" >> ${LIBTORCH}/sourceme.sh
-> echo "export LIBRARY_PATH=${LIBTORCH}/lib:$LIBRARY_PATH" >> ${LIBTORCH}/sourceme.sh
-> echo "export LD_LIBRARY_PATH=${LIBTORCH}/lib:$LD_LIBRARY_PATH" >> ${LIBTORCH}/sourceme.sh
-> . ${LIBTORCH}/sourceme.sh
-\endverbatim
-
-Remember to source the `sourceme.sh` file in your `~/.bashrc` or  `~/.bash_profile` file. 
-
-**Configure PLUMED**
-
-In order to install the `PYTORCH` module when compiling PLUMED we need to (1) specify to look for libtorch (`--enable-libtorch`) and (2) enable the related module (`--enable-modules=pytorch` or also `--enable-modules=all`):
+\section Installation
 
+This module is not installed by default. It requires the LibTorch library to be linked, see Configuring / \ref installation-libtorch on how to install it. Once LibTorch has been downloaded and the relevant environment variables are set one can configure PLUMED with the following options:
 \verbatim
-> ./configure --enable-libtorch --enable-modules=pytorch  
-\endverbatim
+> ./configure --enable-libtorch --enable-modules=pytorch
+\endverbatim  
 
-\attention
-To verify that the linking of LibTorch is succesful, one should look at the output of the configure command, which should report one of the following lines: `checking libtorch without extra libs.. yes` or `checking libtorch with -ltorch_cpu -lc10... yes`. If not, configure will display a warning (and not an error!) that says: `configure: WARNING: cannot enable __PLUMED_HAS_LIBTORCH`. In this case, it is recommended to examine the output of the above two commands in the config.log file to understand the reason (e.g. it cannot find the required libraries).
-
-**Additional notes**
-- A compiler with C++14 support is required. 
-- If you want to use the pre-cxx11 ABI LibTorch binaries the following flag should be added to the configure: `CXXFLAGS="-D_GLIBCXX_USE_CXX11_ABI=0"`.
+\warning 
+Libtorch APIs are still in beta phase regarding stability, so there might be breaking changes in newer versions. Currently, versions of PyTorch and LibTorch between 1.8.* and 2.0.0 have been tested.
 
 \section Usage
 
-Currently, all features of the PYTORCH module are included in a single function: \ref PYTORCH_MODEL
-
-\section Training CVs with PyTorch: the mlcvs package
-
-<a href="https://mlcvs.readthedocs.io/"> `mlcvs` </a> is a Python package (under development) that can be used to optimize different kinds of neural-networks based CVs, e.g. that discriminate between states \ref \cite bonati2020data or that approximate the slow dynamical modes of the system \cite bonati2021deep. The CVs are optimized in Python and the resulting model is compiled with TorchScript, in order to allowed the models to be employed without Python dependencies. 
+Currently, all features of the PYTORCH module are included in a single function: \ref PYTORCH_MODEL .
 
 \section Module Contents
 - \subpage PYTORCHFunction
diff --git a/user-doc/Performances.md b/user-doc/Performances.md
index c8919066ae..a0ac763b37 100644
--- a/user-doc/Performances.md
+++ b/user-doc/Performances.md
@@ -33,6 +33,8 @@ help in taking the most by using PLUMED for your simulations.
 - \subpage Time
 - \subpage Lepton
 
+Check also this tutorial: \ref performance-optimization
+
 \page GMXGPU GROMACS and PLUMED with GPU
 
 Since version 4.6.x GROMACS can run in an hybrid mode making use of both
@@ -80,7 +82,7 @@ mpiexec -np 2 gmx_mpi mdrun -nb gpu -ntomp 2 -pin on -gpu_id 01
 \page Metadyn Metadynamics
 
 Metadynamics can be sped up significantly using grids,
-which are activated setting the GRID_MIN and GRID_MAX keywords of \ref METAD.
+which are activated setting the GRID_MIN and GRID_MAX keywords of \ref METAD and \ref PBMETAD.
 This makes addition of a hill to the list a bit slower (since
 the Gaussian has to be evaluated for many grid points)
 but the evaluation of the potential very fast. Since
@@ -96,7 +98,7 @@ Since PLUMED 2.3 you can also store the grid on a file
 and read it upon restart. This can be particularly
 useful if you perform many restarts and if your hills are large.
 
-For the precise syntax, see \ref METAD
+For the precise syntax, see \ref METAD and \ref PBMETAD
 
 \page MTS Multiple time stepping
 
@@ -168,11 +170,6 @@ number of atoms are requested to the host MD engine. This is typically true when
 \ref COORDINATION of a small number of atoms (e.g. a ligand) again many atoms (e.g. water).
 When the neighbor list is used, only the water atoms close to the ligand will be requested at each step.
 
-\warning
-Notice that the calculation of the neighbor list is not not parallelized for \ref COORDINATION and \ref DHENERGY.
-As a consequence, if you run
-with many processors and/or OpenMP threads, the neighbor list might even make the calculation slower.
-
 
 \page Openmp OpenMP
 
@@ -223,7 +220,7 @@ This is particularly true for the calculation of beta structures.
 
 The FIRST thing to speed up \ref PARABETARMSD and \ref ANTIBETARMSD is to use the keyword
 STRANDS_CUTOFF (i.e. STRANDS_CUTOFF=1), in this way only a subset of possible fragments, the one
-less than 1. nm apart, are used in the calculation.
+less than 1.0 nm apart, are used in the calculation.
 
 The metric used to calculate the distance from ideal secondary structure elements can also influence 
 the performances, try to use TYPE=OPTIMAL or TYPE=OPTIMAL-FAST instead of TYPE=DRMSD.
diff --git a/user-doc/Regex.md b/user-doc/Regex.md
index 34b596b154..4bb26845fb 100644
--- a/user-doc/Regex.md
+++ b/user-doc/Regex.md
@@ -4,11 +4,6 @@ When you use need to pass many arguments to a PLUMED action, being them
 components of a few collective variables or also multiple collective variables,
 you might find it convenient to use [regular expressions](https://en.wikipedia.org/wiki/Regular_expression).
 
-Since version 2.1, plumed takes advantage of a configuration scripts that
-detects libraries installed on your system. If regex library is found,
-then you will be able to use regular expressions to refer to collective variables
-or function names.
-
 Regular expressions are enclosed in round braces and must not contain spaces (the components 
 names have no spaces indeed, so why use them?).
 
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index 4ea9046a5d..49f862dcf8 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -3130,11 +3130,16 @@ @article{Invernizzi2020unified
 
 %%% OPES %%%
 @article{Invernizzi2022explore,
-  title = {Exploration vs Convergence Speed in Adaptive-bias Enhanced Sampling},
+  title = {Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling},
   author = {Invernizzi, Michele and Parrinello, Michele},
-  journal = {preprint arXiv:2201.09950},
+  journal = {Journal of Chemical Theory and Computation},
+  volume = {18},
+  number = {6},
+  pages = {3988-3996},
   year = {2022},
-  url = {https://arxiv.org/abs/2201.09950}
+  doi = {10.1021/acs.jctc.2c00152},
+  url = {https://doi.org/10.1021/acs.jctc.2c00152},
+  arxivId = {2201.09950}
 }
 
 @article{limongelli2013funnel,
diff --git a/user-doc/go-doxygen b/user-doc/go-doxygen
index 7cbdb6ed6f..f532a52fea 100755
--- a/user-doc/go-doxygen
+++ b/user-doc/go-doxygen
@@ -123,6 +123,7 @@ cat > html/menudata.js << EOF
 var menudata={children:[
 {text:'Home ($version)',url:'index.html'},
 {text:'Getting Started',url:'_syntax.html'},
+{text:'Performances',url:'_performances.html'},
 {text:'Tutorials',url:'tutorials.html'},
 {text:'Index of Actions',url:'glossary.html'}]}
 EOF
diff --git a/user-doc/tutorials/a-advanced-methods.txt b/user-doc/tutorials/a-advanced-methods.txt
new file mode 100644
index 0000000000..ab5203b583
--- /dev/null
+++ b/user-doc/tutorials/a-advanced-methods.txt
@@ -0,0 +1,504 @@
+a-advanced-methods.txt/**
+\page advanced-methods Advanced Methods in MD 2023: Metadynamics simulations with PLUMED
+
+\section advanced-methods-aims Aim
+
+The aim of this tutorial is to train users to perform and analyze metadynamics simulations with PLUMED.
+This tutorial has been prepared by Max Bonomi (stealing a lot of material from other tutorials) for
+the <a href="https://mdmeeting2023.wordpress.com">Advanced Methods in MD 2023</a> workshop,
+ held in Copenhagen (Denmark) on December 11-12, 2023.
+
+\section advanced-methods-objectives Objectives 
+
+Once this tutorial is completed users will be able to:
+
+- Write the PLUMED input file to perform metadynamics simulations.
+- Calculate the free energy as a function of the metadynamics collective variables.
+- Unbias metadynamics simulations.
+- Estimate the error in the reconstructed free energies using block analysis.
+- Assess the convergence of metadynamics simulations.
+
+\section advanced-methods-resources Resources
+
+The \tarball{advanced-methods} for this tutorial contains the following files:
+- `diala.pdb`: a PDB file for alanine dipeptide in vacuo.
+- `topol.tpr`: a GROMACS run (binary) file to perform MD simulations of alanine dipeptide.
+- `do_block_fes.py`: a python script to perform error analysis of metadynamics simulations.
+
+After dowloading the compressed archive to your local machine, you can unpack it using the following command:
+
+\verbatim
+tar xvzf advanced-methods.tar.gz
+\endverbatim
+
+Once unpacked, all the files can be found in the `advanced-methods` directory. To keep things clean,
+it is recommended to run each exercise in a separate sub-directory that you can create inside `advanced-methods`.
+
+\note This tutorial has been tested with PLUMED version 2.8.2 and GROMACS version 2019.6.
+
+\section advanced-methods-intro Introduction
+
+PLUMED can be used to compute collective variables (CVs) on a pre-calculated
+trajectory. However, PLUMED is most often use to add forces on the CVs during a MD simulation, for example, 
+in order to accelerate sampling. To this aim, we have implemented a variety of possible biases acting on CVs. 
+The complete documentation for all the biasing methods available in PLUMED can be found at the \ref Bias page.
+In the following we will learn how to use PLUMED to perform and analyze a metadynamics simulation.
+Here you can find a brief recap of the metadynamics theory.
+
+\hidden{Summary of theory}
+
+In metadynamics, an external history-dependent bias potential is constructed in the space of 
+a few selected degrees of freedom \f$ \vec{s}({q})\f$, generally called collective variables (CVs) \cite metad.
+This potential is built as a sum of Gaussian kernels deposited along the trajectory in the CVs space:
+
+\f[
+V(\vec{s},t) = \sum_{ k \tau < t} W(k \tau)
+\exp\left(
+-\sum_{i=1}^{d} \frac{(s_i-s_i({q}(k \tau)))^2}{2\sigma_i^2}
+\right).
+\f]
+
+where \f$ \tau \f$ is the Gaussian deposition stride, 
+\f$ \sigma_i \f$ the width of the Gaussian for the \f$i\f$th CV, and \f$ W(k \tau) \f$ the
+height of the Gaussian. The effect of the metadynamics bias potential is to push the system away 
+from local minima into visiting new regions of the phase space. Furthermore, in the long
+time limit, the bias potential converges to minus the free energy as a function of the CVs:
+
+\f[
+V(\vec{s},t\rightarrow \infty) = -F(\vec{s}) + C.
+\f]
+
+In standard metadynamics, Gaussian kernels of constant height are added for the entire course of a 
+simulation. As a result, the system is eventually pushed to explore high free-energy regions
+and the estimate of the free energy calculated from the bias potential oscillates around
+the real value. 
+In well-tempered metadynamics \cite Barducci:2008, the height of the Gaussian 
+is decreased with simulation time according to:
+
+\f[
+ W (k \tau ) = W_0 \exp \left( -\frac{V(\vec{s}({q}(k \tau)),k \tau)}{k_B\Delta T} \right ),
+\f]
+
+where \f$ W_0 \f$ is an initial Gaussian height, \f$ \Delta T \f$ an input parameter 
+with the dimension of a temperature, and \f$ k_B \f$ the Boltzmann constant. 
+With this rescaling of the Gaussian height, the bias potential smoothly converges in the long time limit,
+but it does not fully compensate the underlying free energy:
+
+\f[
+V(\vec{s},t\rightarrow \infty) = -\frac{\Delta T}{T+\Delta T}F(\vec{s}) + C.
+\f]
+
+where \f$ T \f$ is the temperature of the system.
+In the long time limit, the CVs thus sample an ensemble
+at a temperature \f$ T+\Delta T \f$ which is higher than the system temperature \f$ T \f$.
+The parameter \f$ \Delta T \f$ can be chosen to regulate the extent of free-energy exploration:
+ \f$ \Delta T = 0\f$ corresponds to standard MD, \f$ \Delta T \rightarrow\infty\f$ to standard
+metadynamics. In well-tempered metadynamics literature and in PLUMED, you will often encounter
+the term "bias factor" which is the ratio between the temperature of the CVs (\f$ T+\Delta T \f$) 
+and the system temperature (\f$ T \f$):
+
+\f[
+\gamma = \frac{T+\Delta T}{T}.
+\f]
+
+The bias factor should thus be carefully chosen in order for the relevant free-energy barriers to be crossed
+efficiently in the time scale of the simulation.
+ 
+Additional information can be found in the several review papers on metadynamics 
+\cite gerv-laio09review \cite WCMS:WCMS31 \cite WCMS:WCMS1103 \cite bussi2015free.
+
+\endhidden
+
+We will play with a toy system, alanine dipeptide simulated in vacuo using the AMBER99SB-ILDN 
+force field (see Fig. \ref advanced-methods-ala-fig).
+This rather simple molecule is useful to understand data analysis and free-energy methods.
+This system is a nice example because it presents two metastable states separated by a high free-energy barrier.
+It is conventional use to characterize the two states in terms of Ramachandran dihedral angles, which are denoted with \f$ \phi \f$ 
+(phi) and \f$ \psi \f$ (psi) in Fig. \ref advanced-methods-transition-fig.
+
+\anchor advanced-methods-ala-fig
+\image html belfast-2-ala.png "The molecule of the day: alanine dipeptide."
+
+\anchor advanced-methods-transition-fig
+\image html belfast-2-transition.png "Two metastable states of alanine dipeptide are characterized by their Ramachandran dihedral angles."
+
+\section advanced-methods-ex Exercises
+
+\subsection advanced-methods-ex-1 Exercise 1: My first metadynamics simulation
+
+In this exercise we will setup and perform a well-tempered metadynamics run using the backbone dihedral \f$ \phi \f$
+as collective variable. During the calculation, we will also monitor the behavior of the other backbone dihedral \f$ \psi \f$.
+
+Here you can find a sample `plumed.dat` file that you can use as a template.
+Whenever you see an highlighted \highlight{FILL} string, this is a string that you must replace.
+
+\plumedfile
+# Activate MOLINFO functionalities
+MOLINFO STRUCTURE=diala.pdb
+
+# Compute the backbone dihedral angle phi, defined by atoms C-N-CA-C
+# you might want to use MOLINFO shortcuts
+phi: TORSION ATOMS=__FILL__
+# Compute the backbone dihedral angle psi, defined by atoms N-CA-C-N
+# here also you might want to use MOLINFO shortcuts
+psi: TORSION ATOMS=__FILL__
+
+# Activate well-tempered metadynamics in phi
+metad: __FILL__ ARG=__FILL__ ...
+# Deposit a Gaussian every 500 time steps, with initial height equal to 1.2 kJ/mol
+  PACE=500 HEIGHT=1.2 
+# The bias factor should be wisely chosen
+  BIASFACTOR=__FILL__
+# Gaussian width (sigma) should be chosen based on CV fluctuation in unbiased run
+  SIGMA=__FILL__
+# Gaussians will be written to file and also stored on grid
+  FILE=HILLS GRID_MIN=-pi GRID_MAX=pi
+...
+
+# Print both collective variables on COLVAR file every 10 steps
+PRINT ARG=__FILL__ FILE=COLVAR STRIDE=__FILL__
+\endplumedfile
+
+The syntax for the command \ref METAD is simple.
+The directive is followed by a keyword `ARG` followed by the labels of the CVs
+on which the metadynamics bias potential will act.
+The keyword `PACE` determines the stride of Gaussian deposition in number of time steps,
+while the keyword `HEIGHT` specifies the height of the Gaussian. For each CVs, one has
+to specify the width of the Gaussian by using the keyword `SIGMA`. Gaussian will be written
+to the file indicated by the keyword `FILE`.
+
+In this example, the bias potential will be stored on a grid, whose boundaries are specified by the keywords `GRID_MIN` and `GRID_MAX`.
+Notice that you can provide either the number of bins for every CV (`GRID_BIN`) or
+the desired grid spacing (`GRID_SPACING`). In case you provide both PLUMED will use
+the most conservative choice (highest number of bins) for each dimension.
+In case you do not provide any information about bin size (neither `GRID_BIN` nor `GRID_SPACING`)
+and if Gaussian width is fixed, PLUMED will use 1/5 of the Gaussian width as grid spacing.
+This default choice should be reasonable for most applications.
+
+Once your `plumed.dat` file is complete, you can run a 10-ns long metadynamics simulations with the following command:
+
+\verbatim
+> gmx mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat 
+\endverbatim
+
+During the metadynamics simulation, PLUMED will create two files, named `COLVAR` and `HILLS`.
+The `COLVAR` file contains all the information specified by the \ref PRINT command, in this case
+the value of the backbone dihedrals \f$ \phi \f$ and \f$ \psi \f$  every 10 steps of simulation.
+We can use `gnuplot` to visualize the behavior of the metadynamics CV \f$ \phi \f$ during the simulation:
+
+\verbatim
+gnuplot> p "COLVAR" u 1:2
+\endverbatim
+
+\anchor advanced-methods-phi-fig
+\image html munster-metad-phi.png "Time evolution of the metadynamics CV during the first 2 ns of a metadynamics simulation of alanine dipeptide in vacuum."
+
+By inspecting Figure \ref advanced-methods-phi-fig, we can see that the system is initialized in one of the two metastable
+states of alanine dipeptide. After a while (t=0.1 ns), the system is pushed
+by the metadynamics bias potential to visit the other local minimum. As the simulation continues,
+the bias potential fills the underlying free-energy landscape, and the system is able to diffuse in the
+entire phase space.
+
+The `HILLS` file contains a list of the Gaussian kernels deposited along the simulation.
+If we give a look at the header of this file, we can find relevant information about its content:
+
+\verbatim
+#! FIELDS time phi sigma_phi height biasf
+#! SET multivariate false
+#! SET min_phi -pi
+#! SET max_phi pi
+\endverbatim 
+
+The line starting with `FIELDS` tells us what is displayed in the various columns of the `HILLS` file:
+the simulation time, the instantaneous value of \f$ \phi \f$, the Gaussian width and height, and the bias factor. 
+We can use the `HILLS` file to visualize the decrease of the Gaussian height during the simulation,
+according to the well-tempered recipe:
+
+\anchor advanced-methods-phihills-fig
+\image html munster-metad-phihills.png "Time evolution of the Gaussian height."
+
+If we look carefully at the scale of the y-axis, we will notice that in the beginning the value
+of the Gaussian height is higher than the initial height specified in the input file, which should be 1.2 kJ/mol.
+In fact, this column reports the height of the Gaussian scaled by the pre-factor that
+in well-tempered metadynamics relates the bias potential to the free energy.
+
+\warning The fact that the Gaussian height is decreasing to zero should not be used as a measure of convergence
+of your metadynamics simulation!
+
+\subsection advanced-methods-ex-2 Exercise 2: Estimating the free energy as a function of the metadynamics CVs 
+
+One can estimate the free energy as a function of the metadynamics CVs directly from the metadynamics
+bias potential. In order to do so, the utility \ref sum_hills can be used to sum the Gaussian kernels
+deposited during the simulation and stored in the `HILLS` file.  
+
+To calculate the free energy as a function of \f$ \phi \f$, it is sufficient to use the following command line:
+
+\verbatim
+plumed sum_hills --hills HILLS
+\endverbatim
+
+The command above generates a file called `fes.dat` in which the free-energy surface as function
+of \f$ \phi \f$ is calculated on a regular grid. One can modify the default name for the free-energy file,
+as well as the boundaries and bin size of the grid, by using the following \ref sum_hills options:
+
+\verbatim
+--outfile - specify the outputfile for sumhills
+--min - the lower bounds for the grid
+--max - the upper bounds for the grid
+--bin - the number of bins for the grid
+--spacing - grid spacing, alternative to the number of bins
+\endverbatim 
+
+The result should look like this:
+
+\anchor advanced-methods-metad-phifes-fig
+\image html munster-metad-phifes.png "Estimate of the free energy as a function of the dihedral phi from a 10ns-long well-tempered metadynamics simulation."
+
+To give a preliminary assessment of the convergence of a metadynamics simulation, one can calculate the estimate of the free energy as a function
+of simulation time. At convergence, the reconstructed profiles should be similar.
+The \ref sum_hills option `--stride` should be used to give an estimate of the free energy every `N` Gaussian kernels deposited, and
+the option `--mintozero` can be used to align the profiles by setting the global minimum to zero.
+If we use the following command line:
+
+\verbatim
+plumed sum_hills --hills HILLS --stride 100 --mintozero
+\endverbatim
+
+one free energy is calculated every 100 Gaussian kernels deposited, and the global minimum is set to zero in all profiles.
+The resulting plot should look like the following:
+
+\anchor advanced-methods-metad-phifest-fig
+\image html munster-metad-phifest.png "Estimates of the free energy as a function of the dihedral phi calculated every 100 Gaussian kernels deposited."
+
+These two qualitative observations:
+1. the system is diffusing rapidly in the entire CV space (Figure \ref advanced-methods-phi-fig) 
+2. the estimated free energy does not significantly change as a function of time (Figure \ref advanced-methods-metad-phifest-fig) 
+
+suggest that the simulation __might__ be converged. 
+
+\warning The two conditions listed above are necessary, but not sufficient to declare convergence.
+For a quantitative analysis of the convergence of metadynamics simulations, please have a look below at \ref advanced-methods-ex-4. 
+
+\subsection advanced-methods-ex-3 Exercise 3: Reweighting (unbiasing) a metadynamics simulation
+
+In the previous exercise we biased \f$\phi\f$ and computed the free energy as a function of
+the same variable directly from the metadynamics bias potential using the \ref sum_hills utility. 
+However, in many cases you might decide which variable should be analyzed _after_
+having performed a metadynamics simulation. For example,
+you might want to calculate the free energy as a function of CVs other than those
+biased during the metadynamics simulation, such as the dihedral \f$ \psi \f$.
+At variance with standard MD simulations, you cannot simply calculate histograms of other variables directly from your metadynamics trajectory, 
+because the presence of the metadynamics bias potential has altered the statistical weight of each frame. 
+To remove the effect of this bias and thus be able to calculate properties of the system in the unbiased ensemble, 
+you must reweight (unbias) your simulation.
+
+There are multiple ways to calculate the correct
+statistical weight of each frame in your metadynamics trajectory and thus to reweight your simulation. 
+For example:
+
+1. weights can be calculated by considering the time-dependence of the metadynamics bias
+   potential \cite Tiwary_jp504920s;
+2. weights can be calculated using the metadynamics bias potential obtained at the end of the
+   simulation and assuming a constant bias during the entire course of the simulation \cite Branduardi:2012dl.
+
+In this exercise we will use the second method, which resembles the umbrella-sampling reweighting approach.
+In order to compute the weights we will use the \ref driver tool.
+
+First of all, you need to prepare a `plumed_reweight.dat` file that is identical to the one you used
+for running your metadynamics simulation except for a few modifications. First, you 
+need to add the keyword `RESTART=YES` to the \ref METAD command.
+This will make this action behave as if PLUMED was restarting, i.e. PLUMED will
+read from the `HILLS` file the Gaussians that have previously been accumulated.
+Second, you need to set the Gaussian `HEIGHT` to zero and the `PACE` to a large number.
+This will actually avoid adding new Gaussians (and even if they are added they will have
+zero height). Finally, you need to modify the \ref PRINT statement so that you
+write every frame and that, in addition to `phi` and `psi`,
+you also write `metad.bias`. You might also want to change the name of the output file to `COLVAR_REWEIGHT`.
+
+\plumedfile
+# Activate MOLINFO functionalities
+MOLINFO STRUCTURE=diala.pdb
+
+__FILL__ # here goes the definitions of the phi and psi CVs
+
+# Activate well-tempered metadynamics in phi
+metad: __FILL__ ARG=__FILL__ ...
+# Deposit a Gaussian every 10000000 time steps (never!), with initial height equal to 0.0 kJ/mol
+  PACE=10000000 HEIGHT=0.0 # <- this is the new stuff!
+# The bias factor should be wisely chosen
+  BIASFACTOR=__FILL__
+# Gaussian width (sigma) should be chosen based on CV fluctuation in unbiased run
+  SIGMA=__FILL__
+# Gaussians will be written to file and also stored on grid
+  FILE=HILLS GRID_MIN=-pi GRID_MAX=pi
+# Say that METAD should be restarting (= reading an existing HILLS file)
+  RESTART=YES # <- this is the new stuff!
+...
+
+# Print out the values of phi, psi and the metadynamics bias potential
+# Make sure you print out the 3 variables in the specified order at every step
+PRINT ARG=__FILL__ FILE=COLVAR_REWEIGHT STRIDE=__FILL__  # <- also change this one!
+\endplumedfile
+
+Then run the \ref driver tool using this command:
+
+\verbatim
+> plumed driver --mf_xtc traj_comp.xtc --plumed plumed_reweight.dat --kt 2.494339 
+\endverbatim
+
+Notice that you have to specify the value of \f$k_BT\f$ in energy units. While running your simulation
+this information was communicated by the MD code.
+
+As a result, PLUMED will produce a new `COLVAR_REWEIGHT` file with one additional column containing the
+metadynamics bias potential \f$ V(s) \f$ calculated using all the Gaussians deposited along the entire trajectory. 
+The beginning of the file should look like this:
+
+\verbatim
+#! FIELDS time phi psi metad.bias
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET min_psi -pi
+#! SET max_psi pi
+ 0.000000 -1.497988 0.273498 110.625670
+ 1.000000 -1.449714 0.576594 110.873141
+ 2.000000 -1.209587 0.831417 109.742353
+ 3.000000 -1.475975 1.279726 110.752327
+\endverbatim
+
+You can easily obtain the weight \f$ w \f$ of each frame using the expression \f$w\propto\exp\left(\frac{V(s)}{k_BT}\right)\f$
+(umbrella-sampling-like reweighting). At this point, you can read the `COLVAR_REWEIGHT` file using, for example, a python script 
+and compute a weighted histogram. Alternatively, if you want PLUMED to do the weighted histograms for you, you can add the following
+lines at the end of the `plumed_reweight.dat` file:
+
+\plumedfile
+# Use the metadynamics bias as argument
+as: REWEIGHT_BIAS ARG=__FILL__
+
+# Calculate histograms of phi and psi dihedrals every 50 steps
+# using the weights obtained from the metadynamics bias potentials (umbrella-sampling-like reweighting)
+# Look at the manual to understand the parameters of the HISTOGRAM action!
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50 BANDWIDTH=0.05 LOGWEIGHTS=as
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50 BANDWIDTH=0.05 LOGWEIGHTS=as
+
+# Convert histograms h(s) to free energies F(s) = -kBT * log(h(s))
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
+
+# Print out the free energies F(s) to file once the entire trajectory is processed 
+DUMPGRID GRID=ffphi FILE=ffphi.dat
+DUMPGRID GRID=ffpsi FILE=ffpsi.dat
+\endplumedfile
+
+and plot the result using `gnuplot`:
+
+\verbatim
+gnuplot> p "ffphi.dat" u 1:2 w lp
+gnuplot> p "ffpsi.dat" u 1:2 w lp
+\endverbatim
+
+You can now compare the free energies as a function of \f$ \phi \f$ calculated:
+1. directly from the metadynamics bias potential using \ref sum_hills as done in \ref advanced-methods-ex-2;
+2. using the reweighting procedure introduced in this exercise. 
+
+The results should be identical (see Fig. \ref advanced-methods-fescomp-fig).
+
+\anchor advanced-methods-fescomp-fig
+\image html master-ISDD-2-fescomp-fig.png "Comparison between the free energy as a function of the dihedral phi calculated from the metadynamics bias potential (bias) and by reweighting (rew)".
+ 
+
+\subsection advanced-methods-ex-4 Exercise 4: Estimating the error in free energies using block-analysis
+
+In the previous exercise, we calculated the _final_ bias \f$ V(s) \f$ on the entire metadynamics trajectory and we used
+this quantity to calculate the correct statistical weight of each frame that we need to reweight the biased simulation.
+In this exercise, we will see how this information can be used to calculate the error in 
+the reconstructed free energies and assess whether our simulation is converged or not.
+Let's first calculate the un-biasing weights \f$w\propto\exp\left(\frac{V(s)}{k_BT}\right)\f$ from the `COLVAR_REWEIGHT` 
+file obtained at the end of \ref advanced-methods-ex-3:
+
+\verbatim
+# Find maximum value of bias to avoid numerical errors when calculating the un-biasing weights
+bmax=`awk 'BEGIN{max=0.}{if($1!="#!" && $4>max)max=$4}END{print max}' COLVAR_REWEIGHT`
+
+# Print phi values and un-biasing (un-normalized) weights
+awk '{if($1!="#!") print $2,exp(($4-bmax)/kbt)}' kbt=2.494339 bmax=$bmax COLVAR_REWEIGHT > phi.weight
+\endverbatim
+
+If you inspect the `phi.weight` file, you will see that each line contains
+the value of the dihedral \f$ \phi \f$ along with the corresponding (un-normalized) weight \f$ w \f$ for each frame of the
+metadynamics trajectory:
+
+\verbatim
+0.907347 0.0400579
+0.814296 0.0169656
+1.118951 0.0651276
+1.040781 0.0714174
+1.218571 0.0344903
+1.090823 0.0700568
+1.130800 0.0622998
+\endverbatim
+
+At this point we can apply the block-analysis technique (for more info about the theory, 
+have a look at \ref trieste-2) to calculate the average free energy across the blocks
+and the error as a function of block size. For your convenience, you can use the `do_block_fes.py` python
+script to read the `phi.weight` file and produce the desired output.
+We use a bash loop to test block sizes ranging from 1 to 1000:
+
+\verbatim
+# Arguments of do_block_fes.py
+# - input file with CV value and weight for each frame of the trajectory: phi.weight
+# - number of CVs: 1
+# - CV range (min, max): (-3.141593, 3.141593)
+# - # points in output free energy: 51
+# - kBT (kJoule/mol): 2.494339
+# - Block size: 1<=i<=1000 (every 10)
+# 
+for i in `seq 1 10 1000`; do python3 do_block_fes.py phi.weight 1 -3.141593 3.141593 51 2.494339 $i; done
+\endverbatim 
+
+For each value of block size `N`, you will obtain a separate `fes.N.dat` file, containing the value
+of the \f$ \phi \f$ variable on a grid, the average free energy across the blocks with its associated error (in kJ/mol)
+on each point of the grid:
+
+\verbatim
+   -3.141593       23.184653     0.080659
+   -3.018393       17.264462     0.055181
+   -2.895194       13.360259     0.047751
+   -2.771994       10.772696     0.043548
+   -2.648794        9.403544     0.042022
+\endverbatim
+
+Finally, we can calculate the average error along each free-energy profile as a function of the block size:
+
+\verbatim
+for i in `seq 1 10 1000`; do a=`awk '{tot+=$3}END{print tot/NR}' fes.$i.dat`; echo $i $a; done > err.blocks
+\endverbatim
+ 
+and visualize it using `gnuplot`:
+
+\verbatim
+gnuplot> p "err.blocks" u 1:2 w lp
+\endverbatim
+
+As expected, the error increases with the block size until it reaches a plateau in correspondence of a dimension
+of the block that exceeds the correlation between data points (Fig. \ref advanced-methods-block-phi).
+
+\anchor advanced-methods-block-phi 
+\image html trieste-4-block-phi.png "Block analysis of a metadynamics simulation using phi as CV"
+
+__What can we learn from this analysis about the convergence of the metadynamics simulation?__
+
+\section advanced-methods-conclusions Conclusions
+
+In summary, in this tutorial you should have learned how to use PLUMED to:
+- Setup and run a metadynamics calculation.
+- Compute free energies from the metadynamics bias potential using the \ref sum_hills utility.
+- Reweight a metadynamics simulation. 
+- Calculate errors and assess convergence.
+
+*/
+
+link: @subpage advanced-methods
+
+description: This tutorial explains how to use PLUMED to run metadynamics simulations 
+
+additional-files: advanced-methods 
diff --git a/user-doc/tutorials/advanced-methods/diala.pdb b/user-doc/tutorials/advanced-methods/diala.pdb
new file mode 100644
index 0000000000..2adf83e019
--- /dev/null
+++ b/user-doc/tutorials/advanced-methods/diala.pdb
@@ -0,0 +1,24 @@
+ATOM      1 1HH3 ACE     1      15.700  13.120  -0.270  1.00  0.00            
+ATOM      2  CH3 ACE     1      14.670  12.910  -0.560  1.00  0.00            
+ATOM      3 2HH3 ACE     1      14.080  12.680   0.330  1.00  0.00            
+ATOM      4 3HH3 ACE     1      14.550  12.130  -1.310  1.00  0.00            
+ATOM      5  C   ACE     1      14.140  14.180  -1.210  1.00  0.00            
+ATOM      6  O   ACE     1      12.990  14.170  -1.650  1.00  0.00            
+ATOM      7  N   ALA     2      14.940  15.200  -1.540  1.00  0.00            
+ATOM      8  H   ALA     2      15.870  15.140  -1.150  1.00  0.00            
+ATOM      9  CA  ALA     2      14.600  16.550  -1.940  1.00  0.00            
+ATOM     10  HA  ALA     2      13.610  16.860  -1.590  1.00  0.00            
+ATOM     11  CB  ALA     2      15.650  17.430  -1.260  1.00  0.00            
+ATOM     12  HB1 ALA     2      16.670  17.190  -1.550  1.00  0.00            
+ATOM     13  HB2 ALA     2      15.420  18.460  -1.520  1.00  0.00            
+ATOM     14  HB3 ALA     2      15.490  17.340  -0.190  1.00  0.00            
+ATOM     15  C   ALA     2      14.330  16.660  -3.430  1.00  0.00            
+ATOM     16  O   ALA     2      14.330  17.750  -4.010  1.00  0.00            
+ATOM     17  N   NME     3      14.120  15.510  -4.080  1.00  0.00            
+ATOM     18  H   NME     3      13.940  14.630  -3.620  1.00  0.00            
+ATOM     19  CH3 NME     3      13.800  15.620  -5.490  1.00  0.00            
+ATOM     20 1HH3 NME     3      13.140  14.830  -5.860  1.00  0.00            
+ATOM     21 2HH3 NME     3      13.250  16.540  -5.710  1.00  0.00            
+ATOM     22 3HH3 NME     3      14.690  15.590  -6.120  1.00  0.00            
+TER
+ENDMDL
diff --git a/user-doc/tutorials/advanced-methods/do_block_fes.py b/user-doc/tutorials/advanced-methods/do_block_fes.py
new file mode 100644
index 0000000000..c54d808beb
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+import math
+import sys
+import numpy as np
+
+# Arguments of do_block_fes.py
+# - FILE: input file, 1 column per CV + weights (optional)
+# - NCV: number of CVs
+# - *MIN: minimum value of CV
+# - *MAX: max value of CV
+# - *NBIN: # points in output free energy
+# - KBT: temperature in energy units (kJoule/mol)
+# - N: Block size
+#
+# * = repeat this block for each CV
+# Example with 2 CVs:
+# python3 do_block_fes.py phi_psi_w.dat 2 -3.141593 3.141593 50 -3.141593 3.141593 50 2.494339 100
+#
+#
+# Author: Max Bonomi (mbonomi@pasteur.fr)
+#
+# 
+# useful functions
+# nD indexes from 1D index
+def get_indexes_from_index(index, nbin):
+    indexes = []
+    # get first index
+    indexes.append(index%nbin[0])
+    # loop
+    kk = index
+    for i in range(1, len(nbin)-1):
+        kk = ( kk - indexes[i-1] ) / nbin[i-1]
+        indexes.append(kk%nbin[i])
+    if(len(nbin)>=2):
+      indexes.append( ( kk - indexes[len(nbin)-2] ) / nbin[len(nbin) -2] )
+    return tuple(indexes)
+ 
+# nD indexes from values
+def get_indexes_from_cvs(cvs, gmin, dx, nbin):
+    idx = []
+    for i in range(0, len(cvs)):
+        j = int( round( ( cvs[i] - gmin[i] ) / dx[i] ) )
+        # check boundaries
+        if(j>=nbin[i]):
+          print("Point outside grid, check boundaries!")
+          exit()
+        idx.append(j)
+    return tuple(idx)
+
+# 1D index from values
+def get_index_from_cvs(cvs, gmin, dx, nbin):
+    # get nD indices from value 
+    idx = get_indexes_from_cvs(cvs, gmin, dx, nbin)
+    # transform in 1D index
+    i = idx[-1]
+    for j in range(len(nbin)-1,0,-1):
+        i = i*nbin[j-1]+idx[j-1]
+    return i
+
+# grid points from nD indexes
+def get_points_from_indexes(idx, gmin, dx):
+    xs = []
+    for i in range(0, len(idx)):
+        xs.append(gmin[i] + float(idx[i]) * dx[i])
+    return xs
+
+# read CV/weight file and create numpy arrays
+def read_file(filename,gmin,dx,nbin):
+    # read file and store lists 
+    cvs=[]; ws=[]
+    # number of cv
+    ncv = len(gmin)
+    for lines in open(filename, "r").readlines():
+        riga = lines.strip().split()
+        # check format
+        if(len(riga)!=ncv and len(riga)!=ncv+1):
+          print (filename,"is in the wrong format!")
+          exit()
+        # read CVs
+        cv = []
+        for i in range(0, ncv): cv.append(float(riga[i]))
+        # get index in flattened array
+        idx = get_index_from_cvs(cv, gmin, dx, nbin)
+        # read weight, if present
+        if(len(riga)==ncv+1):
+          w = float(riga[ncv])
+        else: w = 1.0
+        # store into cv and weight lists
+        cvs.append(idx)
+        ws.append(w)
+    # return numpy arrays
+    return np.array(cvs),np.array(ws)
+
+# 1) READ INPUT parameters
+# FILE with CV trajectory and (optionally) weights
+FILENAME_ = sys.argv[1]
+# number of CVs 
+NCV_ = int(sys.argv[2])
+# read minimum, maximum and number of bins for FES grid
+gmin = []; gmax = []; nbin = []
+for i in range(0, NCV_):
+    i0 = 3*i + 3 
+    gmin.append(float(sys.argv[i0]))
+    gmax.append(float(sys.argv[i0+1]))
+    nbin.append(int(sys.argv[i0+2]))
+# read KBT_
+KBT_ = float(sys.argv[3*NCV_+3])
+# block size 
+BSIZE_ = int(sys.argv[-1])
+
+# 2) SETUP
+# define bin sizes
+dx = []
+for i in range(0, NCV_):
+    dx.append( (gmax[i]-gmin[i])/float(nbin[i]-1) )
+# total numbers of bins
+nbins = 1
+for i in range(0, len(nbin)): nbins *= nbin[i]
+# read file and store arrays
+cv, w = read_file(FILENAME_, gmin, dx, nbin)
+# total number of data points
+ndata = cv.shape[0]
+# number of blocks
+nblock = int(ndata/BSIZE_)
+# prepare numpy arrays for histogram and normalization
+histo = np.zeros((nbins,nblock))
+norm  = np.zeros(nblock)
+
+# 3) FILL IN HISTOGRAM ARRAY
+for iblock in range(0, nblock):
+    # define range
+    i0 = iblock * BSIZE_ 
+    i1 = i0 + BSIZE_
+    # cycle on points in the block
+    for i in range(i0, i1):
+        # update histogram
+        histo[cv[i],iblock] += w[i]
+    # calculate normalization of the block
+    norm[iblock] = np.sum(w[i0:i1])
+    # normalize block
+    histo[:,iblock] /= norm[iblock]
+
+# 4) CALCULATE WEIGHTED AVERAGE AND VARIANCE
+# now we calculate weighted average across blocks
+ave   = np.sum(histo*norm, axis=1) / np.sum(norm)
+avet  = np.transpose(np.tile(ave, (nblock,1)))
+# and variance
+var = np.sum(np.power( norm * (histo-avet), 2), axis=1) / np.power(np.sum(norm), 2)
+
+# 5) PRINT FES + ERROR
+log = open("fes."+str(BSIZE_)+".dat", "w")
+# this is needed to add a blank line
+xs_old = []
+for i in range(0, nbins):
+    # get the indexes in the multi-dimensional grid
+    idx = get_indexes_from_index(i, nbin)
+    # get values for grid point
+    xs = get_points_from_indexes(idx, gmin, dx)
+    # add a blank line for gnuplot
+    if(i == 0):
+      xs_old = xs[:] 
+    else:
+      flag = 0
+      for j in range(1,len(xs)):
+          if(xs[j] != xs_old[j]):
+            flag = 1
+            xs_old = xs[:] 
+      if (flag == 1): log.write("\n")
+    # print grid point 
+    for x in xs:
+        log.write("%12.6lf " % x)
+    # calculate fes and error
+    try:
+       # fes
+       fes = -KBT_ * math.log(ave[i])
+       # variance fes
+       varf = math.pow( KBT_ / ave[i], 2.0) * var[i]
+       # error fes 
+       errf = math.sqrt(varf)
+       # printout
+       log.write("   %12.6lf %12.6lf\n" % (fes, errf))
+    except ValueError:
+       log.write("   %12s %12s\n" % ("Inf","Inf"))
+    except OverflowError:
+       log.write("   %12s %12s\n" % ("Inf","Inf"))
+log.close()
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