pax_global_header00006660000000000000000000000064146500066420014515gustar00rootroot0000000000000052 comment=26b28010e805f7d1aeeef39813feb473e69cc4be xtb-6.7.1/000077500000000000000000000000001465000664200123255ustar00rootroot00000000000000xtb-6.7.1/.github/000077500000000000000000000000001465000664200136655ustar00rootroot00000000000000xtb-6.7.1/.github/ISSUE_TEMPLATE/000077500000000000000000000000001465000664200160505ustar00rootroot00000000000000xtb-6.7.1/.github/ISSUE_TEMPLATE/bug_report.md000066400000000000000000000012041465000664200205370ustar00rootroot00000000000000--- name: Bug report about: Create a report to help us improve title: '' labels: unconfirmed assignees: '' --- **Describe the bug** A clear and concise description of what the bug is. **To Reproduce** Steps to reproduce the behaviour: 1. happens with input (include input files) 2. start `xtb` with (all the options here) 3. run `xtb` with your options and the `--verbose` flag 4. output showing the error Please provide all input and output file such that we confirm your report. **Expected behaviour** A clear and concise description of what you expected to happen. **Additional context** Add any other context about the problem here. xtb-6.7.1/.github/ISSUE_TEMPLATE/feature_request.md000066400000000000000000000013111465000664200215710ustar00rootroot00000000000000--- name: Feature request about: Suggest an idea for this project title: '' labels: '' assignees: '' --- **Is your feature request related to a problem? Please describe.** A clear and concise description of what the problem is. **Describe the solution you'd like** A clear and concise description of what you want to happen. **Describe alternatives you've considered** A clear and concise description of any alternative solutions or features you've considered. **If possible state how you can assist in providing data or code to to implement the feature** A short description of what you can provide to make the feature possible. **Additional context** Add any other context about the feature request here. xtb-6.7.1/.github/dco.yml000066400000000000000000000000321465000664200151500ustar00rootroot00000000000000require: members: false xtb-6.7.1/.github/workflows/000077500000000000000000000000001465000664200157225ustar00rootroot00000000000000xtb-6.7.1/.github/workflows/fortran-build.yml000066400000000000000000000263701465000664200212250ustar00rootroot00000000000000name: CI on: [push, pull_request] env: BUILD_DIR: _build jobs: gcc-meson-build: runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [macos-13, ubuntu-latest] fc: [gfortran-11] cc: [gcc-11] include: - os: ubuntu-latest fc: gfortran-9 cc: gcc-9 - os: ubuntu-latest fc: gfortran-10 cc: gcc-10 steps: - name: Checkout code uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v4 with: python-version: 3.x - name: Install OpenBLAS (OSX) if: ${{ contains(matrix.os, 'macos') }} run: | brew install openblas echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV - name: Install meson run: pip3 install meson==0.62.0 ninja cmake - name: Configure build run: >- meson setup ${{ env.BUILD_DIR }} --buildtype=debug --warnlevel=0 -Db_coverage=true ${{ env.MESON_ARGS }} env: FC: ${{ matrix.fc }} CC: ${{ matrix.cc }} MESON_ARGS: ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '-Dlapack=netlib' }} - name: Build project run: meson compile -C ${{ env.BUILD_DIR }} - name: Run unit tests run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb env: OMP_NUM_THREADS: 2,1 - name: Upload coverage report run: bash <(curl -s https://codecov.io/bash) gcc-cmake-build: runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [ubuntu-latest] fc: [gfortran-10] cc: [gcc-10] steps: - name: Checkout code uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v4 with: python-version: 3.x - name: Install CMake run: pip3 install ninja cmake - name: Configure build run: cmake -B ${{ env.BUILD_DIR }} -G Ninja env: FC: ${{ matrix.fc }} CC: ${{ matrix.cc }} - name: Build project run: cmake --build ${{ env.BUILD_DIR }} - name: Run unit tests run: ctest --parallel --output-on-failure -R 'xtb/*' working-directory: ${{ env.BUILD_DIR }} env: OMP_NUM_THREADS: 2,1 xtb-lightweight-meson-build: runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [ubuntu-latest] fc: [gfortran-11] cc: [gcc-11] steps: - name: Checkout code uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v4 with: python-version: 3.x - name: Install meson run: pip3 install meson==0.62.0 ninja cmake - name: Configure build run: >- meson setup ${{ env.BUILD_DIR }} --buildtype=debug --warnlevel=0 ${{ env.MESON_ARGS }} env: FC: ${{ matrix.fc }} CC: ${{ matrix.cc }} MESON_ARGS: ${{ '-Dlapack=netlib -Dtblite=disabled -Dcpcmx=disabled' }} - name: Build project run: meson compile -C ${{ env.BUILD_DIR }} - name: Run unit tests run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb env: OMP_NUM_THREADS: 2,1 xtb-lightweight-cmake-build: runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [ubuntu-latest] fc: [gfortran-10] cc: [gcc-10] steps: - name: Checkout code uses: actions/checkout@v4 - name: Setup Python uses: actions/setup-python@v4 with: python-version: 3.x - name: Install CMake run: pip3 install ninja cmake - name: Configure build run: cmake -B ${{ env.BUILD_DIR }} -DWITH_CPCMX=false -DWITH_TBLITE=false -G Ninja env: FC: ${{ matrix.fc }} CC: ${{ matrix.cc }} - name: Build project run: cmake --build ${{ env.BUILD_DIR }} - name: Run unit tests run: ctest --parallel --output-on-failure -R 'xtb/*' working-directory: ${{ env.BUILD_DIR }} env: OMP_NUM_THREADS: 2,1 # Test native MinGW Windows build mingw-meson-build: runs-on: windows-latest strategy: fail-fast: false matrix: include: [ { msystem: MINGW64, arch: x86_64 }, # { msystem: MINGW32, arch: i686 } ] defaults: run: shell: msys2 {0} steps: - name: Checkout code uses: actions/checkout@v3 - name: Setup MSYS2 toolchain uses: msys2/setup-msys2@v2 with: msystem: ${{ matrix.msystem }} update: false install: >- git mingw-w64-${{ matrix.arch }}-gcc-fortran mingw-w64-${{ matrix.arch }}-openblas mingw-w64-${{ matrix.arch }}-lapack mingw-w64-${{ matrix.arch }}-python mingw-w64-${{ matrix.arch }}-python-pip mingw-w64-${{ matrix.arch }}-meson mingw-w64-${{ matrix.arch }}-ninja - name: Configure build run: meson setup ${{ env.BUILD_DIR }} -Dlapack=netlib --warnlevel=0 env: FC: gfortran CC: gcc - name: Build project run: meson compile -C ${{ env.BUILD_DIR }} - name: Run unit tests run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild -t 120 --suite xtb env: OMP_NUM_THREADS: 1 intel-meson-build: runs-on: ${{ matrix.os }} strategy: fail-fast: false matrix: os: [ubuntu-20.04] fc: [ifort] cc: [icc] env: FC: ${{ matrix.fc }} CC: ${{ matrix.cc }} APT_PACKAGES: >- intel-oneapi-compiler-fortran-2022.1.0 intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2022.1.0 intel-oneapi-mkl-2022.1.0 intel-oneapi-mkl-devel-2022.1.0 asciidoctor steps: - name: Checkout code uses: actions/checkout@v3 - name: Setup Python uses: actions/setup-python@v1 with: python-version: 3.x - run: pip3 install meson ninja --user - name: Add Intel repository if: contains(matrix.os, 'ubuntu') run: | wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list sudo apt-get update - name: Install Intel oneAPI compiler if: contains(matrix.os, 'ubuntu') run: | sudo apt-get install ${APT_PACKAGES} source /opt/intel/oneapi/setvars.sh printenv >> $GITHUB_ENV - name: Configure meson build run: >- meson setup ${{ env.BUILD_DIR }} --prefix=/ --libdir=lib -Dfortran_link_args="-lifcoremt -static" -Ddefault_library=static -Dlapack=mkl - name: Build project run: ninja -C ${{ env.BUILD_DIR }} - name: Run unit tests run: >- meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --num-processes 1 --no-rebuild --suite xtb -t 120 env: OMP_NUM_THREADS: 2,1 - name: Install package run: | meson install -C ${{ env.BUILD_DIR }} --no-rebuild tar cJvf xtb-bleed.tar.xz xtb-bleed env: DESTDIR: ${{ env.PWD }}/xtb-bleed - name: Upload binary if: github.event_name == 'push' uses: actions/upload-artifact@v2 with: name: xtb-bleed.tar.xz path: xtb-bleed.tar.xz # Inspired from https://github.com/endless-sky/endless-sky continuous-delivery: if: github.event_name == 'push' runs-on: ubuntu-latest needs: - intel-meson-build env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} RELEASE_TAG: bleed OUTPUT_INTEL: xtb-bleed.tar.xz steps: - uses: actions/checkout@v3 - name: Install github-release run: | go install github.com/github-release/github-release@latest echo "GOPATH=$(go env GOPATH)" >> $GITHUB_ENV echo "$(go env GOPATH)/bin" >> $GITHUB_PATH - name: Set environment variables run: | echo "GITHUB_USER=$( echo ${{ github.repository }} | cut -d/ -f1 )" >> $GITHUB_ENV echo "GITHUB_REPO=$( echo ${{ github.repository }} | cut -d/ -f2 )" >> $GITHUB_ENV - name: Move/Create continuous tag run: | git tag --force ${{ env.RELEASE_TAG }} ${{ github.sha }} git push --tags --force - name: Get Time run: echo "TIME=$(date -u '+%Y/%m/%d, %H:%M')" >> $GITHUB_ENV - name: Check continuous release status run: | if ! github-release info -t ${{ env.RELEASE_TAG }} > /dev/null 2>&1; then echo "RELEASE_COMMAND=release" >> $GITHUB_ENV else echo "RELEASE_COMMAND=edit" >> $GITHUB_ENV fi - name: Setup continuous release run: >- github-release ${{ env.RELEASE_COMMAND }} --tag ${{ env.RELEASE_TAG }} --name "Bleeding edge version" --description "$DESCRIPTION" --pre-release env: DESCRIPTION: | Created on ${{ env.TIME }} UTC by @${{ github.actor }} with commit ${{ github.sha }}. This is an automated distribution of the latest `xtb` version. This version is only minimally tested and may be unstable or even crash. Use with caution! https://github.com/${{ github.repository }}/actions/runs/${{ github.run_id }} - name: Download Artifacts uses: actions/download-artifact@v2 with: path: ${{ github.workspace }} # This will download all files - name: Create SHA256 checksum run: | cd ${{ env.OUTPUT_INTEL }} sha256sum ${{ env.OUTPUT_INTEL }} > sha256.txt - name: Add ${{ env.OUTPUT_INTEL }} to release tag run: >- github-release upload --tag ${{ env.RELEASE_TAG }} --replace --name ${{ env.OUTPUT_INTEL }} --file ${{ env.OUTPUT_INTEL }}/${{ env.OUTPUT_INTEL }} - name: Add SHA256 checksums to release tag run: >- github-release upload --tag ${{ env.RELEASE_TAG }} --replace --name sha256.txt --file ${{ env.OUTPUT_INTEL }}/sha256.txt xtb-6.7.1/.github/workflows/stale_label.yml000066400000000000000000000033111465000664200207120ustar00rootroot00000000000000name: "Close Stale" # The workflow triggers on: schedule: - cron: '0 0 * * *' issues: types: [labeled] pull_request: types: [labeled] # The stale workflow jobs: stale: runs-on: ubuntu-latest if: github.event.label.name == 'stale' steps: - name: Post stale message uses: actions/github-script@v5 with: script: | const eventName = context.eventName; const issueOrPrNumber = eventName === 'issues' ? context.payload.issue.number : context.payload.pull_request.number; const message = eventName === 'issues' ? "This issue is set to auto-close in 7 days if no further updates would be detected." : "This PR is set to auto-close in 7 days if no further updates would be detected."; github.rest.issues.createComment({ owner: context.repo.owner, repo: context.repo.repo, issue_number: issueOrPrNumber, body: message }); github-token: ${{ secrets.GITHUB_TOKEN }} - name : Close Stale Items uses: actions/stale@v9 with: repo-token: ${{ secrets.GITHUB_TOKEN }} stale-issue-label: 'stale' # Label to detect stale-pr-label: 'stale' any-of-labels: 'stale' days-before-stale: -1 days-before-close: 7 close-issue-message: 'This issue has been automatically closed due to inactivity.' close-pr-message: 'This PR has been automatically closed due to inactivity.' xtb-6.7.1/.gitignore000066400000000000000000000013201465000664200143110ustar00rootroot00000000000000# Prerequisites *.d # Compiled Object files *.slo *.lo *.o *.obj # Precompiled Headers *.gch *.pch # Compiled Dynamic libraries *.so *.dylib *.dll # Fortran module files *.mod *.smod # Compiled Static libraries *.lai *.la *.a *.lib # Executables *.exe *.out *.app # Editor specific metadata .vscode *f90.swp # directories /build*/ /_*/ # files produces by the documentation man/*.pdf man/*.xml man/*.html # files produced by the program xtbrestart .EDISP energy wbo charges dftd4_gradient .tmpxtbmodef hessian molden.input tmpxx xtb_localmodes xtb_normalmodes xtbopt.xyz xtbopt.sdf xtbopt.coord xtbopt.log # python build artefacts __pycache__/ python/dist python/build *.egg-info # external directory ext/ xtb-6.7.1/.gitmodules000066400000000000000000000001511465000664200144770ustar00rootroot00000000000000[submodule "assets/aur/xtb-git"] path = assets/aur/xtb-git url = https://aur.archlinux.org/xtb-git.git xtb-6.7.1/.param_gfnff.xtb000066400000000000000000000246501465000664200153770ustar00rootroot00000000000000 1 1.227054 -0.448428 0.008904 0.585069 0.417997 2.639785 1.071395 1.661808 0.624197 0.100000 1.618678 2 1.451412 0.131022 0.004641 0.432382 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0.054057 0.757114 0.342454 0.710035 0.228938 0.269450 0.085940 0.287957 0.237252 71 1.128715 -0.008883 0.053679 0.757095 0.340282 0.712136 0.232115 0.268528 0.086496 0.286192 0.246091 72 1.128780 -0.008716 0.053300 0.757075 0.338111 0.714237 0.235291 0.267605 0.087053 0.284427 0.254931 73 1.129764 -0.006220 0.047628 0.756778 0.305540 0.745751 0.282937 0.253760 0.095395 0.257959 0.387526 74 1.130747 -0.003724 0.041955 0.756480 0.272969 0.777265 0.330583 0.239916 0.103738 0.231490 0.520121 75 1.131731 -0.001228 0.036282 0.756183 0.240398 0.808779 0.378229 0.226071 0.112081 0.205022 0.652716 76 1.132714 0.001267 0.030610 0.755886 0.207828 0.840294 0.425876 0.212227 0.120423 0.178553 0.785311 77 1.133698 0.003763 0.024937 0.755589 0.175257 0.871808 0.473522 0.198382 0.128766 0.152085 0.917906 78 1.134681 0.006259 0.019264 0.755291 0.142686 0.903322 0.521168 0.184538 0.137109 0.125616 1.050500 79 1.135665 0.008755 0.013592 0.754994 0.110115 0.934836 0.568814 0.170693 0.145451 0.099147 1.183095 80 1.136648 0.011251 0.007919 0.754697 0.077544 0.966350 0.616460 0.156849 0.153794 0.072679 1.315690 81 1.061832 0.020477 0.006383 0.868029 0.108597 0.467729 0.242521 0.104547 0.323570 0.203077 0.219729 82 1.053084 -0.056566 -0.089155 1.684375 0.148422 0.486102 0.293680 0.313474 0.233450 0.169346 0.344830 83 1.207830 0.051943 -0.001293 2.001040 0.183731 0.559176 0.320931 0.220185 0.268137 0.090568 0.331862 84 1.236314 0.076708 0.019269 2.067331 0.192274 0.557520 0.322666 0.415042 0.307481 0.144762 0.767979 85 1.310129 0.000273 0.074803 2.228923 0.127706 0.563373 0.333641 1.259822 0.316447 0.231884 0.536799 86 1.157380 -0.068929 0.016657 1.874218 0.086756 0.484713 0.434163 0.400000 0.400000 0.400000 0.500000 xtb-6.7.1/.xtbrc000066400000000000000000000034751465000664200134610ustar00rootroot00000000000000$cmd bin/xtb --define --copy --input .xtbrc test/coord $date 2019/02/21 at 18:42:07.355 $gfn method=2 scc=true periodic=false $scc maxiterations=250 temp=300.0000000000000 broydamp=.4000000000000000 $opt optlevel=normal microcycle=20 maxcycle=0 maxdispl=2.000000000000000 hlow=.2000000000000000E-01 s6=70.00000000000000 kstretch=.4000000000000000 kbend =.1300000000000000 ktorsion=.7500000000000000E-02 ts=0 tsroot=0 exact rf=false $thermo temp=298.1500000000000 sthr=50.00000000000000 $md temp=298.1500000000000 time=50.00000000000000 dump=100.00000000000000 velo=0 nvt=1 skip=500 step=5.000000000000000 hmass=2 shake=2 sccacc=1.000000000000000 $reactor kpush=0.1 density=1 alp=0.5 max=200 $siman dump=1000.000000000000 n=3 ewin=20.00000000000000 temp=1000.000000000000 enan=0 check=0 $hess sccacc=.3000000000000000 step=.5000000000000000E-02 $modef n=31 step=1.000000000000000 updat=.2000000000000000 local=0 vthr=.000000000000000 prj=0 mode=7 $cube step=.5000000000000000 pthr=.1000000000000000E-01 $symmetry desy=.1000000000000000 maxat=500 $embedding at=7 es=true $write geosum=false esp=false mos=false gbw=false tm mos=false tm basis=false lmo=false density=false spin population=true spin density=false fod=false wiberg=true dipole=true charges=true mulliken=true orbital energies=true geosum=false distances=true angles=false torsions=false modef=true $path nrun=1 npoint=25 anopt=10 kpush=0.003 kpull=-0.015 ppull=0.05 alp=1.2 $wall potential=logfermi alpha=30 beta=6.000000000000000 temp=300.0000000000000 autoscale=1.000000000000000 axisshift=3.500000000000000 $end xtb-6.7.1/.zenodo.json000066400000000000000000000036711465000664200146030ustar00rootroot00000000000000{ "license": "LGPL-3.0-or-later", "version": "v6.2.3", "references": [ "S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118", "C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176", "P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1", "E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215", "E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222", "S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605", "V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b", "S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143" ], "upload_type": "software", "keywords": [ "quantum-chemistry", "tight-binding", "computational-chemistry", "atomistic-simulations" ], "creators": [ { "orcid": "0000-0002-5844-4371", "affiliation": "Mulliken Center for Theoretical Chemistry, Universit\u00e4t Bonn, Beringstr. 4, 53115 Bonn, Germany", "name": "Stefan Grimme" }, { "orcid": "0000-0003-3242-496X", "affiliation": "Department of Chemistry, Stanford University, Stanford, California 94305, United States", "name": "Christoph Bannwarth" }, { "orcid": "0000-0001-7809-771X", "affiliation": "Mulliken Center for Theoretical Chemistry, Universit\u00e4t Bonn, Beringstr. 4, 53115 Bonn, Germany", "name": "Sebastian Ehlert" } ], "access_right": "open" } xtb-6.7.1/CMakeLists.txt000066400000000000000000000207331465000664200150720ustar00rootroot00000000000000# This file is part of xtb. # SPDX-Identifier: LGPL-3.0-or-later # # xtb 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. # # xtb 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 xtb. If not, see . cmake_minimum_required(VERSION 3.17) option(WITH_OBJECT "To build using object library" TRUE) option(INSTALL_MODULES "Install Fortran module files to include directory." FALSE) # Buggy CMake versions if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27.0 AND CMAKE_VERSION VERSION_LESS 3.28.0) set(WITH_OBJECT FALSE) endif() # Setup the xtb Project project( "xtb" VERSION "6.7.1" LANGUAGES "C" "Fortran" ) enable_testing() # Follow GNU conventions for installing directories include(GNUInstallDirs) # Include CMake specific configurations add_subdirectory("cmake") # Check a specific CMake targets for xtb build & execute corresponding Find scripts if(NOT TARGET "mctc-lib::mctc-lib") find_package("mctc-lib" REQUIRED) endif() if(NOT TARGET "tblite::tblite" AND WITH_TBLITE) find_package("tblite" REQUIRED) add_compile_definitions(WITH_TBLITE) endif() if(NOT TARGET "cpcmx::cpcmx" AND WITH_CPCMX) find_package("cpcmx" REQUIRED) add_compile_definitions(WITH_CPCMX) endif() if(NOT TARGET "test-drive::test-drive") find_package("test-drive" REQUIRED) endif() # Sources: initialize program sources (prog) and library sources (srcs) empty set(prog) set(srcs) # add filenames to the list variables add_subdirectory("src") add_subdirectory("symmetry") # CMake modules for third-party software if(NOT TARGET "OpenMP::OpenMP_Fortran" AND WITH_OpenMP) find_package("OpenMP" REQUIRED) endif() find_package("LAPACK" REQUIRED) find_package("BLAS" REQUIRED) if(NOT EXISTS "${PROJECT_BINARY_DIR}/include") file(MAKE_DIRECTORY "${PROJECT_BINARY_DIR}/include") endif() ################## # OBJECT LIBRARY # ################## if(WITH_OBJECT) add_library( "${PROJECT_NAME}-object" OBJECT ${srcs} ) # customize object library set_target_properties( "${PROJECT_NAME}-object" PROPERTIES Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/include" POSITION_INDEPENDENT_CODE ON ) # link object library against mctc-lib & # & conditionally against OpenMP, tblite, cpcmx target_link_libraries( "${PROJECT_NAME}-object" PUBLIC "mctc-lib::mctc-lib" "$<$:cpcmx::cpcmx>" "$<$:tblite::tblite>" "$<$:OpenMP::OpenMP_Fortran>" ) # include directories target_include_directories( "${PROJECT_NAME}-object" PUBLIC ${xtb-config-dir} ${PROJECT_BINARY_DIR} $ $ $/${CMAKE_INSTALL_INCLUDEDIR}> ) endif() ################## # Static Library # ################## if(WITH_OBJECT) add_library( "lib-${PROJECT_NAME}-static" STATIC $ ) else() add_library( "lib-${PROJECT_NAME}-static" STATIC ${srcs} ) endif() target_link_libraries( "lib-${PROJECT_NAME}-static" PUBLIC ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES} "$<$:OpenMP::OpenMP_Fortran>" "mctc-lib::mctc-lib" "$<$:cpcmx::cpcmx>" $<$:tblite::tblite> ) set_target_properties( "lib-${PROJECT_NAME}-static" PROPERTIES Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/include" ARCHIVE_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}" POSITION_INDEPENDENT_CODE ON OUTPUT_NAME "${PROJECT_NAME}" ) target_include_directories( "lib-${PROJECT_NAME}-static" PUBLIC $ $ $/${CMAKE_INSTALL_INCLUDEDIR}> ) ################## # Shared Library # ################## if (WITH_OBJECT) add_library( "lib-${PROJECT_NAME}-shared" SHARED $ ) target_link_libraries( "lib-${PROJECT_NAME}-shared" PUBLIC ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES} "$<$:OpenMP::OpenMP_Fortran>" "mctc-lib::mctc-lib" "$<$:cpcmx::cpcmx>" "$<$:tblite::tblite>" ) set_target_properties( "lib-${PROJECT_NAME}-shared" PROPERTIES Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/include" LIBRARY_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}" OUTPUT_NAME "${PROJECT_NAME}" VERSION "${PROJECT_VERSION}" SOVERSION "${PROJECT_VERSION_MAJOR}" ) target_include_directories( "lib-${PROJECT_NAME}-shared" PUBLIC $ $ $/${CMAKE_INSTALL_INCLUDEDIR}> ) endif() ############### # Executables # ############### add_executable( ${PROJECT_NAME}-exe ${prog} ) target_link_libraries( ${PROJECT_NAME}-exe PRIVATE "lib-${PROJECT_NAME}-static" ) set_target_properties( ${PROJECT_NAME}-exe PROPERTIES Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/include RUNTIME_OUTPUT_DIRECTORY ${PROJECT_BINARY_DIR} OUTPUT_NAME "${PROJECT_NAME}" ) target_include_directories( ${PROJECT_NAME}-exe PRIVATE ${PROJECT_SOURCE_DIR}/include $ ) ###################### # Installation rules # ###################### # API for C/C++ install( FILES "${PROJECT_SOURCE_DIR}/include/xtb.h" DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}" ) if (INSTALL_MODULES) install( DIRECTORY "${PROJECT_BINARY_DIR}/include/" DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}" ) endif() # xtb-parameters install( FILES "${PROJECT_SOURCE_DIR}/param_gfn0-xtb.txt" "${PROJECT_SOURCE_DIR}/param_gfn1-xtb.txt" "${PROJECT_SOURCE_DIR}/param_gfn1-si-xtb.txt" "${PROJECT_SOURCE_DIR}/param_gfn2-xtb.txt" "${PROJECT_SOURCE_DIR}/param_ipea-xtb.txt" "${PROJECT_SOURCE_DIR}/.param_gfnff.xtb" DESTINATION "${CMAKE_INSTALL_DATADIR}/${PROJECT_NAME}" ) # Build output artifacts if (WITH_OBJECT) install( TARGETS "lib-${PROJECT_NAME}-static" "lib-${PROJECT_NAME}-shared" "${PROJECT_NAME}-exe" EXPORT "${PROJECT_NAME}-targets" LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}" ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}" RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}" INCLUDES DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}" ) else() install( TARGETS "lib-${PROJECT_NAME}-static" "${PROJECT_NAME}-exe" EXPORT "${PROJECT_NAME}-targets" ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}" RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}" INCLUDES DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}" ) endif() # CMake package files include(CMakePackageConfigHelpers) # -- Config version file write_basic_package_version_file( "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config-version.cmake" VERSION "${PROJECT_VERSION}" COMPATIBILITY AnyNewerVersion ) # -- Config file configure_package_config_file( "${PROJECT_SOURCE_DIR}/cmake/config.cmake.in" "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config.cmake" INSTALL_DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}" ) # -- Install config and configVersion install( FILES "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config.cmake" "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-config-version.cmake" DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}" ) # -- Targets file # -- This makes the project importable from the build directory export( EXPORT "${PROJECT_NAME}-targets" FILE "${PROJECT_BINARY_DIR}/${PROJECT_NAME}-targets.cmake" ) # -- This makes the project importable from the install directory install( EXPORT "${PROJECT_NAME}-targets" FILE "${PROJECT_NAME}-targets.cmake" DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}" ) # Tests add_subdirectory("test") xtb-6.7.1/CONTRIBUTING.md000066400000000000000000000115601465000664200145610ustar00rootroot00000000000000# Contributing to xTB First off, thank you for considering contributing to `xtb`. Please take a moment to review this guidelines to make the contribution process simple and effective for all involved. Respecting these guidelines helps communicate that you respect the time of the developers who manage and develop this open source project. In return, they should return this respect by addressing your problem, evaluating changes, and helping you handle your pull requests. ## Reporting a Bug A bug is a *demonstratable problem* caused by the code in this repository. Good bug reports are extremely valuable for us - thank you! Before opening a bug report: 1. Check if the issue has already been reported. 2. Check if it still is an issue or has already been fixed? Try to reproduce it with the latest version from the `master` branch. 3. Isolate the problem and create a reduced test case. A good bug report should not leave others needing to chase you up for more information. So please try to be as detailed as possible in your report, answer at least these questions: 1. Which version of `xtb` are you using? The current version is always a subject to change, so be more specific. 2. What is your environment (your laptop, the cluster of the university)? 3. What steps will reproduce the issue? We have to reproduce the issue, so we need all the input files. 4. What would be the expected outcome? 5. What did you see instead? All these details will help people to fix any potential bugs. ## Suggesting a New Feature Feature requests are welcome. But take a moment to find out if your idea fits the scope and goals of the project. It is up to you to provide a strong argument to convince the project's developers of the benefits of this feature. Please provide as much detail and context as possible. ## Implementing a New Feature Contributions are welcome via Github pull requests. - Each pull request should implement *one* feature or fix *one* bug. If you want to add or fix more than one thing, submit more than one pull request. - Do not commit changes to files that are irrelevant to your feature or bugfix (*e.g.* `.gitignore`). - Be willing to accept criticism and work on improving your code. - Do not add third-party dependencies, the `xtb` binary should be usable as standalone. - Make sure the code compiles and the tests run successful on more than your local machine (*e.g.* on cluster of your university). Please sign-off your commits ### For New Contributors If you never created a pull request before, welcome :tada:. You can learn how from [this great tutorial](https://app.egghead.io/courses/how-to-contribute-to-an-open-source-project-on-github) Don't know where to start? You can start by looking through these [help-wanted issues](https://github.com/grimme-lab/xtb/issues?q=label%3A%22help+wanted%22+is%3Aissue+is%3Aopen). ## Sign Your Work The sign-off is a simple line at the end of the explanation for a commit. All commits needs to be signed. Your signature certifies that you wrote the patch or otherwise have the right to contribute the material. The rules are pretty simple, if you can certify the below (from [developercertificate.org](https://developercertificate.org/)): ``` Developer Certificate of Origin Version 1.1 Copyright (C) 2004, 2006 The Linux Foundation and its contributors. 1 Letterman Drive Suite D4700 San Francisco, CA, 94129 Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Developer's Certificate of Origin 1.1 By making a contribution to this project, I certify that: (a) The contribution was created in whole or in part by me and I have the right to submit it under the open source license indicated in the file; or (b) The contribution is based upon previous work that, to the best of my knowledge, is covered under an appropriate open source license and I have the right under that license to submit that work with modifications, whether created in whole or in part by me, under the same open source license (unless I am permitted to submit under a different license), as indicated in the file; or (c) The contribution was provided directly to me by some other person who certified (a), (b) or (c) and I have not modified it. (d) I understand and agree that this project and the contribution are public and that a record of the contribution (including all personal information I submit with it, including my sign-off) is maintained indefinitely and may be redistributed consistent with this project or the open source license(s) involved. ``` Then you just add a line to every git commit message: Signed-off-by: Joe Smith Use your real name (sorry, no pseudonyms or anonymous contributions.) If you set your `user.name` and `user.email` git configs, you can sign your commit automatically with `git commit -s`. xtb-6.7.1/COPYING000066400000000000000000001045151465000664200133660ustar00rootroot00000000000000 GNU GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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If the Library as you received it specifies that a proxy can decide whether future versions of the GNU Lesser General Public License shall apply, that proxy's public statement of acceptance of any version is permanent authorization for you to choose that version for the Library. xtb-6.7.1/README.md000066400000000000000000000243051465000664200136100ustar00rootroot00000000000000# Semiempirical Extended Tight-Binding Program Package [![License](https://img.shields.io/github/license/grimme-lab/xtb)](https://github.com/grimme-lab/xtb/blob/master/COPYING) [![Latest Version](https://img.shields.io/github/v/release/grimme-lab/xtb)](https://github.com/grimme-lab/xtb/releases/latest) [![DOI](https://img.shields.io/badge/DOI-10.1002%2Fwcms.1493-blue)](https://doi.org/10.1002/wcms.1493) [![Github Downloads All Releases](https://img.shields.io/github/downloads/grimme-lab/xtb/total)](https://github.com/grimme-lab/xtb/releases) This is the offical repository of the `xtb` program package developed by the Grimme group in Bonn.
Extended Tight Binding
## Installation [![Build Status](https://img.shields.io/github/actions/workflow/status/grimme-lab/xtb/fortran-build.yml?branch=main)](https://github.com/grimme-lab/xtb/actions) Statically linked binaries (Intel Compiler) can be found at the [latest release page](https://github.com/grimme-lab/xtb/releases/latest), a version for Linux (Intel 18.0.2, GLIBC 2.19) and Windows (Intel 2022) is provided. The `xtb` program and library are packaged on conda-forge for Linux (x86\_64, aarch64, ppc64le) and MacOS (x86\_64, arm64). For homebrew users a custom tap is available at [grimme-lab/homebrew-qc](https://github.com/grimme-lab/homebrew-qc) providing prebuilt MacOS/x86\_64 binaries, for MacOS/arm64 binaries will be compiled on installation automatically. Bleeding edge releases (Linux only) of the latest source from this repository are available on the [continuous release tag](https://github.com/grimme-lab/xtb/releases/tag/bleed). This projects supports two build systems, meson and CMake. A short guide on the usage of each is given here, follow the linked instructions for a more detailed information ([meson guide](./meson/README.adoc), [CMake guide](./cmake/README.adoc)). **Compilers**: 1. ifort(<=2021.10.0), icc(<=2021.10.0) 2. gfortran(<=13.2.0), gcc(<=13.2.0) ### Meson Using [meson](https://mesonbuild.com/) as build system requires you to install a fairly new version like 0.62 or newer. To use the default backend of meson you have to install [ninja](https://ninja-build.org/) version 1.7 or newer. ```bash export FC=ifort CC=icc meson setup build --buildtype release --optimization 2 -Dfortran_link_args="-qopenmp" ninja -C build test ``` Make sure the testsuite is running without errors. To install the `xtb` binaries to `/usr/local` use (might require `sudo`) ```bash ninja -C build install ``` For more information on the build with meson see the instructions [here](./meson/README.adoc). ### CMake The CMake build system requires both make and CMake to be installed, the latter has to be version 3.9 or newer. Building `xtb` with CMake works with the following chain of commands: ```bash cmake -B build -DCMAKE_BUILD_TYPE=Release make -C build make -C build test ``` To install the `xtb` binaries to `/usr/local` use (might require `sudo`) ```bash make -C build install ``` For more detailed information on the build with CMake see the instructions [here](./cmake/README.adoc). ### Conda [![Conda Version](https://img.shields.io/conda/vn/conda-forge/xtb.svg)](https://anaconda.org/conda-forge/xtb) Installing `xtb` from the `conda-forge` channel can be achieved by adding `conda-forge` to your channels with: ``` conda config --add channels conda-forge ``` Once the `conda-forge` channel has been enabled, `xtb` can be installed with: ``` conda install xtb ``` It is possible to list all of the versions of `xtb` available on your platform with: ``` conda search xtb --channel conda-forge ``` ## Documentation [![Documentation Status](https://readthedocs.org/projects/xtb-docs/badge/?version=latest)](https://xtb-docs.readthedocs.io/en/latest/?badge=latest) The `xtb` documentation is hosted at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/). ## Contributing Please read our [contributing guidelines](CONTRIBUTING.md) before contributing to this project. ### Contributors We are developing this program to make our research possible. Many of the features that `xtb` has today have been added because there was a dire need for them and we had many contributors who made these features reality: - P. Atkinson ([@patrickatkinson](https://github.com/patrickatkinson)) - [C. Bannwarth](https://www.ipc.rwth-aachen.de/cms/IPC/Das-Institut/IPC-Arbeitsgruppen/~onnkh) ([@cbannwarth](https://github.com/cbannwarth)) - F. Bohle ([@fabothch](https://github.com/fabothch)) - [G. Brandenburg](http://www.gerit-brandenburg.de/) ([@gbrandenburg](https://github.com/gbrandenburg)) - [E. Caldeweyher](https://eikecaldeweyher.de/) ([@f3rmion](https://github.com/f3rmion)) - M. Checinski - S. Dohm ([@thch-dohm](https://github.com/thch-dohm)) - S. Ehlert ([@awvwgk](https://github.com/awvwgk)) - S. Ehrlich - I. Gerasimov ([@foxtran](https://github.com/foxtran)) - [S. Grimme](https://www.chemie.uni-bonn.de/pctc/mulliken-center/grimme/) ([@stefangrimme](https://github.com/stefangrimme)) - C. Hölzer ([@hoelzerC](https://github.com/hoelzerc)) - A. Katbashev ([@Albkat](https://github.com/albkat)) - J. Koopman ([@JayTheDog](https://github.com/jaythedog)) - C. Lavinge ([@clavigne](https://github.com/clavigne)) - S. Lehtola ([@susilehtola](https://github.com/susilehtola)) - F. März - M. Müller ([@marcelmbn](https://github.com/marcelmbn)) - F. Musil ([@felixmusil](https://github.com/felixmusil)) - H. Neugebauer ([@haneug](https://github.com/haneug)) - J. Pisarek - C. Plett ([@cplett](https://github.com/cplett)) - P. Pracht ([@pprcht](https://github.com/pprcht)) - F. Pultar ([@pultar](https://github.com/pultar)) - J. Seibert ([@liljay42](https://github.com/liljay42)) - P. Shushkov - S. Spicher ([@sespic](https://github.com/sespic)) - M. Stahn ([@MtoLStoN](https://github.com/mtolston)) - M. Steiner ([@steinmig](https://github.com/steinmig)) - T. Strunk ([@timostrunk](https://github.com/timostrunk)) - J. Stückrath ([@jbstueckrath](https://github.com/jbstueckrath)) - T. Rose ([@Thomas3R](https://github.com/thomas3r)) - J. Unsleber ([@nabbelbabbel](https://github.com/nabbelbabbel)) Contributors are listed in alphabetical order. Some contributions predate the GitHub release of this project and are not visible in the repository commit history. For the contributor data from the commit history since then look [here](https://github.com/grimme-lab/xtb/graphs/contributors). ## Citations General Reference to `xtb` and the implemented GFN methods: - C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme *WIREs Comput. Mol. Sci.*, **2020**, 11, e01493. DOI: [10.1002/wcms.1493](https://doi.org/10.1002/wcms.1493) for GFN-xTB: - S. Grimme, C. Bannwarth, P. Shushkov, *J. Chem. Theory Comput.*, **2017**, 13, 1989-2009. DOI: [10.1021/acs.jctc.7b00118](https://dx.doi.org/10.1021/acs.jctc.7b00118) - C. Bannwarth, S. Ehlert and S. Grimme., *J. Chem. Theory Comput.*, **2019**, 15, 1652-1671. DOI: [10.1021/acs.jctc.8b01176](https://dx.doi.org/10.1021/acs.jctc.8b01176) - P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, *ChemRxiv*, **2019**, preprint. DOI: [10.26434/chemrxiv.8326202.v1](https://dx.doi.org/10.26434/chemrxiv.8326202.v1) for GFN-FF: - S. Spicher and S. Grimme, *Angew. Chem. Int. Ed.*, **2020**, 59, 15665–15673 DOI: [10.1002/anie.202004239](https://doi.org/10.1002/anie.202004239) for GBSA and ALPB implicit solvation: - S. Ehlert, M. Stahn, S. Spicher, S. Grimme, *J. Chem. Theory Comput.*, **2021**, 17, 4250-4261 DOI: [10.1021/acs.jctc.1c00471](https://doi.org/10.1021/acs.jctc.1c00471) for ddCOSMO and CPCM-X implicit solvation: - M.Stahn, S. Ehlert, S. Grimme, *J. Phys. Chem. A*, **2023**, XX, XXX-XXX DOI: [10.1021/acs.jpca.3c04382](https://doi.org/10.1021/acs.jpca.3c04382) for DFT-D4: - E. Caldeweyher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, **2017**, 147, 034112. DOI: [10.1063/1.4993215](https://dx.doi.org/10.1063/1.4993215) - E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, **2019**, 150, 154122. DOI: [10.1063/1.5090222](https://dx.doi.org/10.1063/1.5090222) - E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, *Phys. Chem. Chem. Phys.*, **2020**, 22, 8499-8512. DOI: [10.1039/D0CP00502A](https://dx.doi.org/10.1039/D0CP00502A) for sTDA-xTB: - S. Grimme and C. Bannwarth, *J. Chem. Phys.*, **2016**, 145, 054103. DOI: [10.1063/1.4959605](https://dx.doi.org/10.1063/1.4959605) in the mass-spec context: - V. Asgeirsson, C. Bauer and S. Grimme, *Chem. Sci.*, **2017**, 8, 4879. DOI: [10.1039/c7sc00601b](https://dx.doi.org/10.1039/c7sc00601b) - J. Koopman and S. Grimme, *ACS Omega*, **2019**, 4, 12, 15120-15133. DOI: [10.1021/acsomega.9b02011](https://dx.doi.org/10.1021/acsomega.9b02011) - J. Koopman and S. Grimme, *J. Am. Soc. Mass Spectrom.*, **2021**, 32, 7, 1735-1751. DOI: [10.1021/jasms.1c00098](https://dx.doi.org/10.1021/jasms.1c00098) for metadynamics refer to: - S. Grimme, *J. Chem. Theory Comput.*, **2019**, 155, 2847-2862. DOI: [10.1021/acs.jctc.9b00143](https://dx.doi.org/10.1021/acs.jctc.9b00143) for SPH calculations refer to: - S. Spicher and S. Grimme, *J. Chem. Theory Comput.*, **2021**, 17, 1701–1714. DOI: [10.1021/acs.jctc.0c01306](https://doi.org/10.1021/acs.jctc.0c01306) for ONIOM refer to: - C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, *Phys. Chem. Chem. Phys.*, **2023**, 25, 17860-17868. DOI: [10.1039/D3CP02178E](https://doi.org/10.1039/D3CP02178E) All references are available in [bibtex format](./assets/references.bib). ## License `xtb` 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. `xtb` 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. 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xtb-6.7.1/assets/logo/000077500000000000000000000000001465000664200145675ustar00rootroot00000000000000xtb-6.7.1/assets/logo/README.md000066400000000000000000000010451465000664200160460ustar00rootroot00000000000000# The xTB Logo Extended Tight Binding Extended Tight Binding Created by Sebastian Ehlert. Creative Commons License
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License. xtb-6.7.1/assets/logo/xtb.svg000066400000000000000000000555721465000664200161230ustar00rootroot00000000000000 image/svg+xml xtb-6.7.1/assets/logo/xtb_alt.svg000066400000000000000000000415001465000664200167450ustar00rootroot00000000000000 image/svg+xml xtb-6.7.1/assets/meson.build000066400000000000000000000034521465000664200157750ustar00rootroot00000000000000# This file is part of xtb. # # Copyright (C) 2019-2020 Sebastian Ehlert # # xtb 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. # # xtb 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 xtb. If not, see . # misc. files for xtb installation setup_files = [ 'config_env.bash', 'config_env.csh', ] foreach file: setup_files install_data(configure_file(input: files('templates'/file), output: file, configuration: config)) endforeach # generate a pkg-config file for xtb pkg_config = '@0@.pc'.format(meson.project_name()) install_data(configure_file(input: files('templates'/pkg_config), output: pkg_config, configuration: config), install_dir: get_option('libdir')/'pkgconfig') # generate a tcl environment module # The convention is to name the file after the version and put it in a directory # with the program name, but we will name the intermediate tcl file differently. # On installation the file will be copied to the data_dir (share/xtb) and renamed # to the version number. env_module = '@0@.tcl'.format(meson.project_name()) install_data( configure_file( input: files('templates/env-module.tcl'), output: env_module, configuration: config, ), rename: meson.project_version(), install_dir: get_option('datadir')/'modules'/'modulefiles'/meson.project_name() ) xtb-6.7.1/assets/references.bib000066400000000000000000000145231465000664200164330ustar00rootroot00000000000000@article{bannwarth2020, title={Extended tight‐binding quantum chemistry methods}, author={Bannwarth, Christoph and Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Pracht, Philipp and Seibert, Jakob and Spicher, Spicher and Grimme, Stefan}, journal={{WIREs} Comput{.} Mol{.} Sci{.}}, volume = {11}, year={2020}, pages={e01493}, doi={10.1002/wcms.1493}, url={https://dx.doi.org/10.1002/wcms.1493} } @article{grimme2017, title={A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for all spd-block elements (Z=1--86)}, author={Grimme, Stefan and Bannwarth, Christoph and Shushkov, Philip}, journal={J{.} Chem{.} Theory Comput{.}}, volume={13}, number={5}, pages={1989--2009}, year={2017}, doi={10.1021/acs.jctc.7b00118}, url={https://dx.doi.org/10.1021/acs.jctc.7b00118}, publisher={ACS Publications} } @article{grimme2019, title={Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations}, author={Grimme, Stefan}, journal={J{.} Chem{.} Theory Comput{.}}, volume={15}, number={5}, pages={2847--2862}, year={2019}, doi={10.1021/acs.jctc.9b00143}, url={https://dx.doi.org/10.1021/acs.jctc.9b00143}, publisher={ACS Publications} } @article{koopman2019, title={Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods}, author={Koopman, Jeroen and Grimme, Stefan}, journal={ACS Omega}, volume={4}, number={12}, pages={15120--15133}, year={2019}, doi={10.1021/acsomega.9b02011}, url={https://dx.doi.org/10.1021/acsomega.9b02011}, publisher={ACS Publications} } @article{koopman2021, title = {From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics}, author = {Koopman, Jeroen and Grimme, Stefan}, journal = {J{.} Am{.} Soc{.} Mass Spectrom{.}}, volume = {32}, number = {7}, pages = {1735--1751}, year = {2021}, doi = {10.1021/jasms.1c00098}, url = {https://dx.doi.org/10.1021/jasms.1c00098} publisher={ACS Publications} } @article{asgeirsson2017, title={Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules}, author={{\'A}sgeirsson, Vilhj{\'a}lmur and Bauer, Christoph A and Grimme, Stefan}, journal={Chem{.} Sci{.}}, volume={8}, number={7}, pages={4879--4895}, year={2017}, doi={10.1039/c7sc00601b}, url={https://dx.doi.org/10.1039/c7sc00601b}, publisher={Royal Society of Chemistry} } @article{grimme2016, title={Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)}, author={Grimme, Stefan and Bannwarth, Christoph}, journal={J{.} Chem{.} Phys{.}}, volume={145}, number={5}, pages={054103}, year={2016}, doi={10.1063/1.4959605}, url={https://dx.doi.org/10.1063/1.4959605}, publisher={AIP Publishing LLC} } @article{caldeweyher2020, title={Extension and evaluation of the D4 London-dispersion model for periodic systems}, author={Caldeweyher, Eike and Mewes, Jan-Michael and Ehlert, Sebastian and Grimme, Stefan}, journal={Phys{.} Chem{.} Chem{.} Phys{.}}, volume={22}, number={16}, pages={8499--8512}, year={2020}, doi={10.1039/D0CP00502A}, url={https://dx.doi.org/10.1039/D0CP00502A}, publisher={Royal Society of Chemistry} } @article{caldeweyher2019, title={A generally applicable atomic-charge dependent London dispersion correction}, author={Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Neugebauer, Hagen and Spicher, Sebastian and Bannwarth, Christoph and Grimme, Stefan}, journal={J{.} Chem{.} Phys{.}}, volume={150}, number={15}, pages={154122}, year={2019}, doi={10.1063/1.5090222}, url={https://dx.doi.org/10.1063/1.5090222}, publisher={AIP Publishing LLC} } @article{caldeweyher2017, title={Extension of the D3 dispersion coefficient model}, author={Caldeweyher, Eike and Bannwarth, Christoph and Grimme, Stefan}, journal={J{.} Chem{.} Phys{.}}, volume={147}, number={3}, pages={034112}, year={2017}, doi={10.1063/1.4993215}, url={https://dx.doi.org/10.1063/1.4993215}, publisher={AIP Publishing LLC} } @article{spicher2020, title={Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems}, author={Spicher, Sebastian and Grimme, Stefan}, journal={Angew{.} Chem{.} Int{.} Ed{.}}, volume={59}, pages={15665--15673}, year={2020}, doi={10.1002/anie.202004239}, url={https://dx.doi.org/10.1002/anie.202004239}, publisher={Wiley Online Library} } @article{spicher2021, author={Spicher, Sebastian and Grimme, Stefan}, title={Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics}, journal={J{.} Chem{.} Theory Comput{.}}, volume={17}, number={3}, pages={1701--1714}, year={2021}, doi={10.1021/acs.jctc.0c01306}, url={https://doi.org/10.1021/acs.jctc.0c01306}, eprint={https://doi.org/10.1021/acs.jctc.0c01306}, publisher={ACS Publications} } @article{pracht2019, title={A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules}, author={Pracht, Philipp and Caldeweyher, Eike and Ehlert, Sebastian and Grimme, Stefan}, year={2019}, doi={10.26434/chemrxiv.8326202.v1}, url={https://dx.doi.org/10.26434/chemrxiv.8326202.v1}, publisher={ChemRxiv} } @article{bannwarth2019, title={GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions}, author={Bannwarth, Christoph and Ehlert, Sebastian and Grimme, Stefan}, journal={J{.} Chem{.} Theory Comput{.}}, volume={15}, number={3}, pages={1652--1671}, year={2019}, doi={10.1021/acs.jctc.8b01176}, url={https://dx.doi.org/10.1021/acs.jctc.8b01176}, publisher={ACS Publications} } @article{ehlert2021, author = {Ehlert, Sebastian and Stahn, Marcel and Spicher, Sebastian and Grimme, Stefan}, title = {Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods}, journal={J{.} Chem{.} Theory Comput{.}}, volume = {17}, number = {7}, pages = {4250--4261}, year = {2021}, doi = {10.1021/acs.jctc.1c00471}, URL = {https://doi.org/10.1021/acs.jctc.1c00471}, } xtb-6.7.1/assets/templates/000077500000000000000000000000001465000664200156255ustar00rootroot00000000000000xtb-6.7.1/assets/templates/config_env.bash000077500000000000000000000012071465000664200206040ustar00rootroot00000000000000#!/bin/bash # run this script to set up a xtb environment # requirements: $XTBHOME is set to `pwd` if [ -z "${XTBHOME}" ]; then XTBHOME="$(cd -P "$(dirname "${BASH_SOURCE[0]}")" && pwd)/../../" fi # set up path for xtb, using the xtb directory and the users home directory XTBPATH=${XTBHOME}/@datadir@:${HOME} # to include the documentation we include our man pages in the users manpath MANPATH=${MANPATH}:${XTBHOME}/@mandir@ # finally we have to make the binaries PATH=${PATH}:${XTBHOME}/@bindir@ # enable package config for xtb PKG_CONFIG_PATH=${PKG_CONFIG_PATH}:${XTBHOME}/@libdir@/pkgconfig export PATH XTBPATH MANPATH PKG_CONFIG_PATH xtb-6.7.1/assets/templates/config_env.csh000077500000000000000000000011571465000664200204500ustar00rootroot00000000000000#!/bin/csh # run this script to set up a xtb environment # requirements: $XTBHOME is set to `pwd` if ( ! ${?XTBHOME} ) then setenv XTBHOME "`dirname $0`/../../" endif # set up path for xtb, using the xtb directory and the users home directory setenv XTBPATH ${XTBHOME}/@datadir@:${HOME} # to include the documentation we include our man pages in the users manpath setenv MANPATH ${MANPATH}:${XTBHOME}/@mandir@ # finally we have to make the binaries and scripts accessable setenv PATH ${PATH}:${XTBHOME}/@bindir@ # enable package config for xtb setenv PKG_CONFIG_PATH ${PKG_CONFIG_PATH}:${XTBHOME}/@libdir@/pkgconfig xtb-6.7.1/assets/templates/env-module.tcl000066400000000000000000000004421465000664200204040ustar00rootroot00000000000000#%Module set prefix @prefix@ module-whatis "@description@" prepend-path XTBPATH $prefix/@datadir@ prepend-path PATH $prefix/@bindir@ prepend-path MANPATH $prefix/@mandir@ prepend-path PKG_CONFIG_PATH $prefix/@libdir@/pkgconfig # Only allow to load one instance of @name@ conflict @name@ xtb-6.7.1/assets/templates/version.f90000066400000000000000000000002521465000664200176310ustar00rootroot00000000000000character(len=*),parameter :: version = "@version@ (@commit@)" character(len=*),parameter :: date = "@date@" character(len=*),parameter :: author = "'@author@@@origin@'" xtb-6.7.1/assets/templates/xtb.pc000066400000000000000000000002731465000664200167500ustar00rootroot00000000000000prefix=@prefix@ libdir=${prefix}/@libdir@ includedir=${prefix}/@includedir@ Name: @name@ Description: @description@ Version: @version@ Libs: -L${libdir} -l@name@ Cflags: -I${includedir} xtb-6.7.1/assets/xtb.wrap000066400000000000000000000001271465000664200153170ustar00rootroot00000000000000[wrap-git] directory = xtb url = https://github.com/grimme-lab/xtb.git revision = head xtb-6.7.1/cmake/000077500000000000000000000000001465000664200134055ustar00rootroot00000000000000xtb-6.7.1/cmake/CMakeLists.txt000066400000000000000000000053271465000664200161540ustar00rootroot00000000000000# This file is part of xtb. # SPDX-Identifier: LGPL-3.0-or-later # # xtb is free software: you can redistribute it and/or modify it under # the terms of the Lesser GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # # xtb is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # Lesser GNU General Public License for more details. # # You should have received a copy of the Lesser GNU General Public License # along with xtb. If not, see . # Some user-configurable features option(WITH_OpenMP "Enable support for shared memory parallelisation with OpenMP" TRUE) option(WITH_TBLITE "Use tblite library as backend for xTB" TRUE) option(WITH_CPCMX "Use CPCM-X solvation library for xTB" TRUE) # Set build type as CMake does not provide defaults if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES) set( CMAKE_BUILD_TYPE "RelWithDebInfo" CACHE STRING "Build type to be used." FORCE ) message( STATUS "Setting build type to '${CMAKE_BUILD_TYPE}' as none was specified." ) endif() # Add modules to the CMake build list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/modules") set(CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" PARENT_SCOPE) # specify module installation directory install( DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}/modules/" DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}" ) # Compiler-specific configurations if(CMAKE_Fortran_COMPILER_ID MATCHES "GNU") set(dialects "-fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace") set(bounds "-fbounds-check -ffpe-trap=invalid,zero,overflow") elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel") set(dialects "-axAVX2 -r8 -traceback") set(bounds "-check all -fpe0") elseif(CMAKE_Fortran_COMPILER_ID MATCHES "PGI") set(dialects "-Mbackslash -Mallocatable=03 -r8 -traceback") endif() # Customize compiler flags set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} ${bounds}" PARENT_SCOPE) set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${dialects}" PARENT_SCOPE) # Populate xtb_version.fh with metadata set(version ${PROJECT_VERSION}) execute_process(COMMAND git rev-parse HEAD RESULT_VARIABLE git_return OUTPUT_VARIABLE commit) if(git_return) set(commit "unknown-commit") else() string(REGEX REPLACE "\n$" "" commit ${commit}) endif() string(TIMESTAMP date "%Y/%m/%d") set(author $ENV{USERNAME}) set(origin ${CMAKE_HOST_SYSTEM_NAME}) configure_file( "${PROJECT_SOURCE_DIR}/assets/templates/version.f90" "${PROJECT_BINARY_DIR}/include/xtb_version.fh" @ONLY ) xtb-6.7.1/cmake/README.adoc000066400000000000000000000120021465000664200151650ustar00rootroot00000000000000= Building xtb with CMake To build `xtb` from the source in this repository the https://cmake.org/[CMake build system] can be employed. The build files used require a CMake verson version of >= 3.9 or newer. We highly recommend to use CMake together with the https://ninja-build.org/[ninja] (version 1.10 required), but the default make build will work as well. == Getting CMake CMake should be available in a sufficient up-to-date version from your operating systems package manager. You can also use `conda` to install CMake and ninja from the conda-forge channel [source,bash] ---- conda config --add channels conda-forge conda install cmake ninja ---- Alternatively you can install the latest version of CMake and ninja with `pip` (or `pip3` depending on your system): [source,bash] ---- pip install cmake ninja [--user] ---- == Configure Intel Fortran build with MKL The recommended build for `xtb` is with Intel Parallel Studio using the Intel Fortran compiler and the Math Kernel Library as default backend. Precompiled, statically linked `xtb` binaries for Linux are provided at https://github.com/grimme-lab/xtb/releases/latest[release page]. With CMake 3.13 and newer the configuration can be conveniently performed from the repository root by [source,bash] ---- export FC=ifort CC=icc cmake -B_build -S. -GNinja -DCMAKE_BUILD_TYPE=Release ---- For older versions of CMake use [source,bash] ---- export FC=ifort CC=icc mkdir _build pushd _build cmake -GNinja -DCMAKE_BUILD_TYPE=Release .. popd ---- To build the project use [source,bash] ---- ninja -C _build ---- Note, ninja will by default use all the threads available on your system. If you share the build machine with others it might be helpful to reduce the number of concurrent jobs using the `-j` flag. In case you prefer make leave out the `-GNinja` option and run [source,bash] ---- make -C _build -j ---- to build the project. == Configure GCC build `xtb` can also be compiled with GCC version 8 or later. The configuration with CMake 3.13 or newer can be performed conveniently with [source,bash] ---- export FC=gfortran CC=gcc cmake -B_build -S. -GNinja -DCMAKE_BUILD_TYPE=Release ---- For older versions of CMake you have to use [source,bash] ---- export FC=gfortran CC=gcc mkdir _build pushd _build cmake -GNinja -DCMAKE_BUILD_TYPE=Release .. popd ---- To compile and run `xtb` with GCC 7 (especially 7.3.0) the source code has to be patched at several placed, for appropriate patches visit the https://github.com/grimme-lab/xtb-feedstock[conda-forge feedstock repository]. If you are compiling `xtb` on Darwin platforms, ensure that GCC is the actual GCC and not clang. The build can be performed just like before: [source,bash] ---- ninja -C _build ---- == Testing the build with CTest After successfully building the `xtb` program ensure that it is working as expected. Run the testsuite with [source,bash] ---- ninja -C build test ---- If you have chosen make as generator use the same command with make. All tests should pass, otherwise https://github.com/grimme-lab/xtb/issues/new/choose[open an issue]. == Installing xtb with CMake To use `xtb` in production or to pack a release with precompiled binaries the project should be installed with ninja. The installation prefix defaults to `/usr/local` on Linux systems, you might want to adjust this first by configuring your build with [source,bash] ---- cmake _build -DCMAKE_INSTALL_PREFIX=$HOME/.local ---- To perform the actual installation run [source,bash] ---- ninja -C _build install ---- If you have chosen make as generator use the same command with make. Depending on the installation prefix and your user rights ninja/make might ask for the `root` access to perform the installation. === Advanced configuration of install destinations The CMake installation uses the install directories as defined by the https://www.gnu.org/prep/standards/html_node/Directory-Variables.html[GNU Coding Standards] and implemented in the https://cmake.org/cmake/help/latest/module/GNUInstallDirs.html[`GNUInstallDirs`] module. To modify the behaviour configure CMake with [source,bash] ---- cmake _build \ -DCMAKE_INSTALL_PREFIX=/usr \ -DCMAKE_INSTALL_BINDIR=bin \ -DCMAKE_INSTALL_LIBDIR=lib \ -DCMAKE_INSTALL_INCLUDEDIR=include \ -DCMAKE_INSTALL_DATADIR=share \ -DCMAKE_INSTALL_MANDIR=man ---- This will result in a directory structure like [source] ---- usr ├── bin │   └── xtb ├── include │   └── xtb.h ├── lib │   ├── cmake │   │   └── xtb │   │   ├── xtbConfig.cmake │   │   ├── xtbConfigVersion.cmake │   │   ├── xtbTargets.cmake │   │   └── xtbTargets-noconfig.cmake │   ├── libxtb.a │   ├── libxtb.so -> libxtb.so.6 │   ├── libxtb.so.6 -> libxtb.so.6.3.2 │   └── libxtb.so.6.3.2 └── share └── xtb ├── param_gfn0-xtb.txt ├── param_gfn1-xtb.txt ├── param_gfn2-xtb.txt └── param_ipea-xtb.txt ---- xtb-6.7.1/cmake/config.cmake.in000066400000000000000000000012101465000664200162530ustar00rootroot00000000000000@PACKAGE_INIT@ set("@PROJECT_NAME@_WITH_OpenMP" @WITH_OpenMP@) list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}") if(NOT TARGET "@PROJECT_NAME@::@PROJECT_NAME@") include("${CMAKE_CURRENT_LIST_DIR}/@PROJECT_NAME@-targets.cmake") include(CMakeFindDependencyMacro) if(NOT TARGET "OpenMP::OpenMP_Fortran" AND "@PROJECT_NAME@_WITH_OpenMP") find_dependency("OpenMP" REQUIRED) endif() if(NOT TARGET "mctc-lib::mctc-lib") find_dependency("mctc-lib" REQUIRED) endif() if(NOT ${LAPACK_FOUND}) find_dependency("LAPACK" REQUIRED) endif() if(NOT ${BLAS_FOUND}) find_dependency("BLAS" REQUIRED) endif() endif() xtb-6.7.1/cmake/modules/000077500000000000000000000000001465000664200150555ustar00rootroot00000000000000xtb-6.7.1/cmake/modules/Findcpcmx.cmake000066400000000000000000000043041465000664200177730ustar00rootroot00000000000000# This file is part of xtb. # SPDX-Identifier: LGPL-3.0-or-later # # xtb 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. # # xtb 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 xtb. If not, see . #[[.rst: Find test-cpcmx --------------- Makes the cpcmx project available. Imported Targets ^^^^^^^^^^^^^^^^ This module provides the following imported target, if found: ``cpcmx::cpcmx`` The cpcmx library Result Variables ^^^^^^^^^^^^^^^^ This module will define the following variables: ``cpcmx_FOUND`` True if the test-drive library is available ``cpcmx_SOURCE_DIR`` Path to the source directory of the test-drive project, only set if the project is included as source. ``cpcmx_BINARY_DIR`` Path to the binary directory of the test-drive project, only set if the project is included as source. Cache variables ^^^^^^^^^^^^^^^ The following cache variables may be set to influence the library detection: ``cpcmx_FIND_METHOD`` Methods to find or make the project available. Available methods are - ``cmake``: Try to find via CMake config file - ``pkgconf``: Try to find via pkg-config file - ``subproject``: Use source in subprojects directory - ``fetch``: Fetch the source from upstream ``cpcmx_DIR`` Used for searching the CMake config file ``cpcmx_SUBPROJECT`` Directory to find the test-drive subproject, relative to the project root #]] set(_lib "cpcmx") set(_pkg "cpcmx") set(_url "https://github.com/grimme-lab/CPCM-X") if(NOT DEFINED "${_pkg}_FIND_METHOD") set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch") endif() include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake") xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}") unset(_lib) unset(_pkg) unset(_url) xtb-6.7.1/cmake/modules/Findmctc-lib.cmake000066400000000000000000000020441465000664200203520ustar00rootroot00000000000000# This file is part of xtb. # SPDX-Identifier: LGPL-3.0-or-later # # xtb 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. # # xtb 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 xtb. If not, see . set(_lib "mctc-lib") set(_pkg "MCTCLIB") set(_url "https://github.com/grimme-lab/mctc-lib") if(NOT DEFINED "${_pkg}_FIND_METHOD") set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch") endif() include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake") xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}") unset(_lib) unset(_pkg) unset(_url) xtb-6.7.1/cmake/modules/Findtblite.cmake000066400000000000000000000020721465000664200201440ustar00rootroot00000000000000# This file is part of xtb. # SPDX-Identifier: LGPL-3.0-or-later # # xtb is free software: you can redistribute it and/or modify it under # the terms of the GNU Lesser General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # # xtb is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public License # along with xtb. If not, see . set(_lib "tblite") set(_pkg "TBLITE") set(_url "https://github.com/tblite/tblite") if(NOT DEFINED "${_pkg}_FIND_METHOD") set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch") set("_${_pkg}_FIND_METHOD") endif() include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake") xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}") unset(_lib) unset(_pkg) unset(_url) xtb-6.7.1/cmake/modules/Findtest-drive.cmake000066400000000000000000000044411465000664200207510ustar00rootroot00000000000000# This file is part of xtb. # SPDX-Identifier: LGPL-3.0-or-later # # xtb 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. # # xtb 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 xtb. If not, see . #[[.rst: Find test-drive --------------- Makes the test-drive project available. Imported Targets ^^^^^^^^^^^^^^^^ This module provides the following imported target, if found: ``test-drive::test-drive`` The test-drive library Result Variables ^^^^^^^^^^^^^^^^ This module will define the following variables: ``TEST_DRIVE_FOUND`` True if the test-drive library is available ``TEST_DRIVE_SOURCE_DIR`` Path to the source directory of the test-drive project, only set if the project is included as source. ``TEST_DRIVE_BINARY_DIR`` Path to the binary directory of the test-drive project, only set if the project is included as source. Cache variables ^^^^^^^^^^^^^^^ The following cache variables may be set to influence the library detection: ``TEST_DRIVE_FIND_METHOD`` Methods to find or make the project available. Available methods are - ``cmake``: Try to find via CMake config file - ``pkgconf``: Try to find via pkg-config file - ``subproject``: Use source in subprojects directory - ``fetch``: Fetch the source from upstream ``TEST_DRIVE_DIR`` Used for searching the CMake config file ``TEST_DRIVE_SUBPROJECT`` Directory to find the test-drive subproject, relative to the project root #]] set(_lib "test-drive") set(_pkg "TEST_DRIVE") set(_url "https://github.com/fortran-lang/test-drive") if(NOT DEFINED "${_pkg}_FIND_METHOD") set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch") set("_${_pkg}_FIND_METHOD") endif() include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake") xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}") unset(_lib) unset(_pkg) unset(_url) xtb-6.7.1/cmake/modules/xtb-utils.cmake000066400000000000000000000100741465000664200200140ustar00rootroot00000000000000# This file is part of xtb. # SPDX-Identifier: LGPL-3.0-or-later # # xtb is free software: you can redistribute it and/or modify it under # the terms of the GNU Lesser General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # # xtb is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public License # along with xtb. If not, see . # Handling of subproject dependencies macro( "xtb_find_package" package methods url ) string(TOLOWER "${package}" _pkg_lc) string(TOUPPER "${package}" _pkg_uc) # iterate through all methods foreach(method ${methods}) if(TARGET "${package}::${package}") break() endif() # cmake case if("${method}" STREQUAL "cmake") if(DEFINED "${_pkg_uc}_DIR") set("_${_pkg_uc}_DIR") set("${package}_DIR" "${_pkg_uc}_DIR") endif() find_package("${package}" CONFIG QUIET) if("${package}_FOUND") message(STATUS "Found ${package} via CMake config") break() endif() # pkgconf case elseif("${method}" STREQUAL "pkgconf") find_package("PkgConfig" QUIET) # built-in Find script pkg_check_modules("${_pkg_uc}" QUIET "${package}") # check if it is a pkg-config module if("${_pkg_uc}_FOUND") message(STATUS "Found ${package} via pkg-config") add_library("${package}::${package}" INTERFACE IMPORTED) # interface library target_link_libraries( "${package}::${package}" INTERFACE "${${_pkg_uc}_LINK_LIBRARIES}" ) target_include_directories( "${package}::${package}" INTERFACE "${${_pkg_uc}_INCLUDE_DIRS}" ) break() endif() # subproject case elseif("${method}" STREQUAL "subproject") if(NOT DEFINED "${_pkg_uc}_SUBPROJECT") set("${_pkg_uc}_SUBPROJECT" "subprojects/${package}") endif() set("${_pkg_uc}_SOURCE_DIR" "${PROJECT_SOURCE_DIR}/${${_pkg_uc}_SUBPROJECT}") set("${_pkg_uc}_BINARY_DIR" "${PROJECT_BINARY_DIR}/${${_pkg_uc}_SUBPROJECT}") # if can be configured from the subprojects dir if(EXISTS "${${_pkg_uc}_SOURCE_DIR}/CMakeLists.txt") message(STATUS "Include ${package} from ${${_pkg_uc}_SUBPROJECT}") add_subdirectory( "${${_pkg_uc}_SOURCE_DIR}" "${${_pkg_uc}_BINARY_DIR}" ) # create interface directory and manage it's dependencies add_library("${package}::${package}" INTERFACE IMPORTED) target_link_libraries("${package}::${package}" INTERFACE "${package}") # We need the module directory in the subproject before we finish the configure stage if(NOT EXISTS "${${_pkg_uc}_BINARY_DIR}/include") file(MAKE_DIRECTORY "${${_pkg_uc}_BINARY_DIR}/include") endif() break() endif() # fetch from url case elseif("${method}" STREQUAL "fetch") message(STATUS "Retrieving ${package} from ${url}") include(FetchContent) # module for fetching from repo if(CMAKE_BUILD_TYPE STREQUAL "Debug") set(FETCHCONTENT_QUIET FALSE) endif() FetchContent_Declare( "${_pkg_lc}" GIT_REPOSITORY "${url}" GIT_TAG "HEAD" ) FetchContent_MakeAvailable("${_pkg_lc}") add_library("${package}::${package}" INTERFACE IMPORTED) target_link_libraries("${package}::${package}" INTERFACE "${package}") if(NOT EXISTS "${${_pkg_lc}_BINARY_DIR}/include") file(MAKE_DIRECTORY "${${_pkg_lc}_BINARY_DIR}/include") endif() break() endif() endforeach() unset(_pkg_lc) unset(_pkg_uc) # sanity check if(NOT TARGET "${package}::${package}") message(FATAL_ERROR "Could not find dependency ${package}") endif() endmacro() xtb-6.7.1/include/000077500000000000000000000000001465000664200137505ustar00rootroot00000000000000xtb-6.7.1/include/grida38.fh000066400000000000000000000103601465000664200155300ustar00rootroot00000000000000 data grida(1,1:38) / . 0.1000000000000000D+01,-.1000000000000000D+01, . 0.0000000000000000D+00,0.0000000000000000D+00, . 0.0000000000000000D+00,0.0000000000000000D+00, . 0.5773502691896257D+00,-.5773502691896257D+00, . 0.5773502691896257D+00,-.5773502691896257D+00, . 0.5773502691896257D+00,-.5773502691896257D+00, . 0.5773502691896257D+00,-.5773502691896257D+00, . 0.4597008433809831D+00,-.4597008433809831D+00, . 0.4597008433809831D+00,-.4597008433809831D+00, . 0.8880738339771153D+00,-.8880738339771153D+00, . 0.8880738339771153D+00,-.8880738339771153D+00, . 0.4597008433809831D+00,-.4597008433809831D+00, . 0.4597008433809831D+00,-.4597008433809831D+00, . 0.8880738339771153D+00,-.8880738339771153D+00, . 0.8880738339771153D+00,-.8880738339771153D+00, . 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0.1154401154401154D-01,0.1154401154401154D-01, . 0.1154401154401154D-01,0.1154401154401154D-01, . 0.1194390908585628D-01,0.1194390908585628D-01, . 0.1194390908585628D-01,0.1194390908585628D-01, . 0.1194390908585628D-01,0.1194390908585628D-01, . 0.1194390908585628D-01,0.1194390908585628D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1111055571060340D-01,0.1111055571060340D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1187650129453714D-01,0.1187650129453714D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01, . 0.1181230374690448D-01,0.1181230374690448D-01 . / xtb-6.7.1/include/param_alpb_acetone.fh000066400000000000000000000377371465000664200201040ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_acetone = gbsa_parameter ( & 20.70000000_wp, & 58.08000000_wp, & 0.79000000_wp, & 2.01845323_wp, & 3.27680026_wp, & 8.34270751_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.93807308_wp, -0.47569452_wp, -3.60142562_wp, -5.92071848_wp, -1.46886194_wp, & -1.72192912_wp, -1.11969341_wp, -0.40595804_wp, -0.83705615_wp, -0.45819704_wp, & -2.18626549_wp, -1.50564685_wp, -1.43110001_wp, -0.06872289_wp, -1.58632511_wp, & -1.56796364_wp, -1.24869376_wp, -1.10092315_wp, -2.19702785_wp, -3.25733243_wp, & 5.20449155_wp, 0.00000000_wp, -2.68435815_wp, -2.12805789_wp, -3.20128857_wp, & -2.58269396_wp, -8.14641982_wp, -2.01313264_wp, -1.65499020_wp, -1.78598438_wp, & -1.84389892_wp, -1.42829016_wp, -1.44112971_wp, -1.33909468_wp, -1.38598744_wp, & -1.10266826_wp, -2.07948233_wp, -3.43537386_wp, -1.04152524_wp, -1.14157392_wp, & -1.94159332_wp, -2.39124703_wp, -5.00653956_wp, -2.19961718_wp, -1.26434634_wp, & -1.60828009_wp, -1.42366089_wp, -1.44249812_wp, -2.12098454_wp, -1.43933178_wp, & -1.23601430_wp, -1.48803587_wp, -1.56187394_wp, -1.10336144_wp, -2.13089270_wp, & -2.96799021_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.27226295_wp, -1.80877548_wp, -1.03720167_wp, -5.88439557_wp, & -1.43257790_wp, -1.36092907_wp, -1.03137578_wp, -1.11522711_wp, -1.42780084_wp, & -1.46936060_wp, -1.07886637_wp, -1.13959783_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.54609038_wp, 0.30000000_wp, 0.97771926_wp, 1.18992994_wp, 1.17400981_wp, & 0.66033010_wp, 0.32532398_wp, 0.30000000_wp, 0.66970221_wp, 0.30000000_wp, & 1.90965911_wp, 0.90234194_wp, 0.83396782_wp, 0.67370415_wp, 0.90719285_wp, & 0.30000000_wp, 0.93311314_wp, 0.30000000_wp, 0.56503080_wp, 0.30000000_wp, & 1.02985990_wp, 0.00000000_wp, 1.22107306_wp, 0.93537160_wp, 1.09336314_wp, & 1.01117926_wp, 0.56745970_wp, 0.96894929_wp, 1.03468675_wp, 0.30000000_wp, & 0.76505381_wp, 0.77269304_wp, 1.15934625_wp, 0.86905928_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.71335374_wp, 1.22619976_wp, & 0.98493485_wp, 0.67493258_wp, 1.09486809_wp, 0.96065828_wp, 0.91504956_wp, & 0.52483855_wp, 0.70804815_wp, 0.01963447_wp, 0.83621773_wp, 1.17134911_wp, & 1.08466435_wp, 0.96137979_wp, 0.30000000_wp, 0.64307648_wp, 0.95743684_wp, & 0.45017603_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.28072201_wp, 0.95892421_wp, 0.79563661_wp, 0.87368677_wp, & 0.97555957_wp, 0.83002799_wp, 0.80000000_wp, 1.00134539_wp, 0.80000000_wp, & 0.91182395_wp, 0.86857160_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.19793177_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_acetone = gbsa_parameter ( & 20.70000000_wp, & 58.08000000_wp, & 0.79000000_wp, & 1.82744517_wp, & 1.16056371_wp, & 3.71745477_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.58616844_wp, -0.30709560_wp, -5.94928113_wp, -13.65649967_wp, -2.50699930_wp, & -2.56310412_wp, -3.15675044_wp, -2.44808825_wp, -0.89945455_wp, -0.33634476_wp, & -3.87007975_wp, -2.72929146_wp, -2.04849151_wp, 0.17586358_wp, -2.20812285_wp, & -2.31423806_wp, -1.73119355_wp, -1.28889221_wp, -3.21905703_wp, -6.03598657_wp, & -5.57005246_wp, -4.25136024_wp, -4.31991206_wp, -2.99519395_wp, -2.02492855_wp, & 1.71668551_wp, 11.68225676_wp, -1.82459822_wp, -2.05246870_wp, -3.66452610_wp, & -2.77606678_wp, -1.88897991_wp, -2.29491449_wp, -1.82087329_wp, -2.34857165_wp, & -1.31367125_wp, -3.22967523_wp, -6.92349673_wp, -8.03352261_wp, -0.95352196_wp, & -4.07110792_wp, -4.02516701_wp, 2.24676734_wp, -2.78928205_wp, -1.53836954_wp, & -2.15615111_wp, -2.34319672_wp, -2.51689036_wp, -3.12829238_wp, -1.59731993_wp, & -1.86791451_wp, -2.16601206_wp, -2.94891199_wp, -1.12781227_wp, -3.18229731_wp, & -5.79886288_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.02379488_wp, -3.21255866_wp, 2.57275593_wp, 0.69395644_wp, & -0.79978668_wp, -2.02076917_wp, -0.95964178_wp, -1.31659237_wp, -2.71478938_wp, & -2.12346632_wp, -0.90197761_wp, -1.40814465_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.48130656_wp, 1.32818914_wp, 0.30000000_wp, 0.82280446_wp, 0.79342871_wp, & 0.84069542_wp, 0.30000000_wp, 0.30000000_wp, 0.76391376_wp, 0.30000000_wp, & 0.15633089_wp, 1.09358429_wp, 0.69841172_wp, 0.87924324_wp, 0.76121319_wp, & 0.94722356_wp, 0.74062885_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 1.02523016_wp, 1.06672104_wp, 1.19745079_wp, 1.37842025_wp, 1.13846943_wp, & 1.42662550_wp, 0.84079786_wp, 0.89696274_wp, 0.49020444_wp, 0.30000000_wp, & 1.11091916_wp, 0.85944054_wp, 1.00706733_wp, 1.21342516_wp, 0.59847219_wp, & 1.20576503_wp, 0.30000000_wp, 0.30000000_wp, 1.20873605_wp, 0.71782314_wp, & 1.23226470_wp, 1.32705365_wp, 1.30515572_wp, 1.35680638_wp, 1.26591080_wp, & 0.67728437_wp, 0.98164468_wp, 1.14661537_wp, 0.86519215_wp, 0.64492595_wp, & 1.08495415_wp, 0.30000000_wp, 0.65422829_wp, 1.14641416_wp, 0.61548674_wp, & 0.97521406_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.27818607_wp, 1.08627283_wp, 1.12592398_wp, 1.04507244_wp, & 1.29039929_wp, 1.23173428_wp, 0.73926867_wp, 1.02083793_wp, 0.30000000_wp, & 0.84958526_wp, 0.98861174_wp, 0.53599756_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.76435360_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_acetone = gbsa_parameter ( & 20.70000000_wp, & 58.08000000_wp, & 0.79000000_wp, & 2.06226451_wp, & 1.09021790_wp, & 3.81991539_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.62617656_wp, -0.30441806_wp, -6.75763444_wp, -15.39698581_wp, -2.71997511_wp, & -2.64299617_wp, -3.56094884_wp, -3.30810095_wp, -0.61325439_wp, -0.35165510_wp, & -5.08617244_wp, -3.01575147_wp, -2.39600043_wp, -0.39462201_wp, -2.13619560_wp, & -2.54585426_wp, -1.84430845_wp, -1.75124800_wp, -4.21538998_wp, -5.90097514_wp, & -6.41487683_wp, -5.63454499_wp, -5.03042014_wp, -2.52622455_wp, -1.69725145_wp, & -2.44486540_wp, 17.21294867_wp, -2.25039413_wp, -2.86685060_wp, -4.01860664_wp, & -2.79464198_wp, -1.93350060_wp, -2.38825630_wp, -2.15975333_wp, -2.48810547_wp, & -1.48180475_wp, -2.08614545_wp, -8.28755648_wp, -8.40716907_wp, -2.92857654_wp, & -3.76067254_wp, -4.29238705_wp, 6.30639583_wp, -1.04707170_wp, -0.21616036_wp, & -3.08461490_wp, -2.50252560_wp, -3.47011366_wp, -3.50870578_wp, -1.75701768_wp, & -2.05926764_wp, -2.39195652_wp, -2.75406320_wp, -1.10038375_wp, -3.73644987_wp, & -6.35486723_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.09319260_wp, -3.63256878_wp, 1.12350854_wp, 3.30228880_wp, & 0.73086535_wp, -1.59980284_wp, -1.42498036_wp, -1.52086902_wp, -2.37559254_wp, & -2.39689781_wp, -1.47381253_wp, -2.20513504_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 0.58579299_wp, 0.30000000_wp, 0.30000000_wp, 1.01697551_wp, & 0.91010636_wp, 0.36649920_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 1.15578171_wp, 1.02500154_wp, 0.30000000_wp, 0.51459232_wp, & 0.91984995_wp, 0.74371288_wp, 0.30000000_wp, 0.30000000_wp, 1.71014798_wp, & 1.02121066_wp, 1.17904255_wp, 1.20229185_wp, 1.34394175_wp, 1.27187249_wp, & 1.37666940_wp, 1.36114938_wp, 1.58371687_wp, 0.30000000_wp, 0.30000000_wp, & 0.41579231_wp, 0.69816687_wp, 0.94754789_wp, 1.14428927_wp, 1.71501467_wp, & 0.49327456_wp, 0.30000000_wp, 0.30000000_wp, 0.95325934_wp, 0.85652129_wp, & 1.33964964_wp, 1.20616717_wp, 1.38601992_wp, 1.49663118_wp, 1.12651328_wp, & 1.09446813_wp, 0.30000000_wp, 0.30000000_wp, 0.89931216_wp, 0.67685866_wp, & 1.00241117_wp, 0.81351804_wp, 1.56028102_wp, 1.29161910_wp, 0.30000000_wp, & 0.02804521_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.24690121_wp, 1.26710992_wp, 1.14317998_wp, 1.18022671_wp, & 1.33512010_wp, 1.07187102_wp, 0.84296701_wp, 0.80000000_wp, 0.90426661_wp, & 0.80000000_wp, 0.83883116_wp, 0.64757609_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.27867095_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_acetonitrile.fh000066400000000000000000000377561465000664200211510ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_acetonitrile = gbsa_parameter ( & 37.50000000_wp, & 41.05000000_wp, & 0.78600000_wp, & 1.72395330_wp, & 1.17433625_wp, & 3.94174658_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.11566896_wp, 0.02906170_wp, -6.86573594_wp, -14.02198952_wp, -2.38778754_wp, & -2.50154739_wp, -1.75808831_wp, -0.72846886_wp, -0.39589146_wp, 0.00346599_wp, & -3.87624765_wp, -2.73169703_wp, -2.06017945_wp, -4.29427245_wp, -2.38074341_wp, & -2.44456561_wp, -1.71367368_wp, -0.91353838_wp, -3.44563029_wp, -11.51304700_wp, & -8.48214683_wp, -0.96377586_wp, -4.44018232_wp, -4.10336294_wp, -3.57601023_wp, & -4.83045554_wp, 10.42172621_wp, -3.08813678_wp, -2.37110350_wp, -3.34394352_wp, & -2.84557745_wp, -1.80292292_wp, -2.20376681_wp, -1.89287737_wp, -2.29950110_wp, & -0.92112938_wp, -2.98880143_wp, -5.65659118_wp, -14.21180242_wp, -0.21081831_wp, & -4.51420853_wp, 0.35010335_wp, -1.24281694_wp, -2.91513217_wp, -1.61930799_wp, & -2.44403789_wp, -1.88981174_wp, -2.21456809_wp, -3.50987871_wp, -1.48967435_wp, & -1.76151862_wp, -1.94448920_wp, -2.68164394_wp, -0.83899513_wp, -5.39764710_wp, & -5.48589393_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.66477072_wp, -4.05970484_wp, 2.25370404_wp, 0.86584640_wp, & -1.47822482_wp, -1.78935109_wp, -0.86701377_wp, -1.26504807_wp, -1.70541885_wp, & -1.98571622_wp, -0.97795151_wp, -0.87005892_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.56138361_wp, 1.64483441_wp, 0.87499938_wp, 0.99250778_wp, 0.84586206_wp, & 0.80535580_wp, 0.51125602_wp, 0.30000000_wp, 0.65102139_wp, 0.30000000_wp, & 0.30000000_wp, 0.76516039_wp, 0.98674712_wp, 1.04262981_wp, 0.85387234_wp, & 0.72492087_wp, 0.83457070_wp, 0.67999935_wp, 0.63142305_wp, 1.22772112_wp, & 0.92834987_wp, 0.95381415_wp, 1.15260056_wp, 1.34416846_wp, 1.25486308_wp, & 1.14796403_wp, 0.96633374_wp, 0.94406472_wp, 0.86576682_wp, 0.30000000_wp, & 0.49296618_wp, 0.85398421_wp, 1.12851617_wp, 1.00393142_wp, 0.96737093_wp, & 0.18819238_wp, 0.30000000_wp, 1.02625667_wp, 1.21642482_wp, 1.03845474_wp, & 1.06596145_wp, 0.46070773_wp, 1.22616879_wp, 1.19509930_wp, 1.08094943_wp, & 0.85317834_wp, 0.84464316_wp, 0.30000000_wp, 0.86139851_wp, 0.83185471_wp, & 1.04502433_wp, 0.71948928_wp, 1.51911807_wp, 0.99416747_wp, 1.02150257_wp, & 0.40540095_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.99735870_wp, 1.07807707_wp, 0.58705117_wp, 0.79347935_wp, & 1.16273086_wp, 1.06695970_wp, 0.60983883_wp, 0.99554915_wp, 1.22513532_wp, & 0.79831814_wp, 0.88363265_wp, 0.48580694_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 3.35647988_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_acetonitrile = gbsa_parameter ( & 37.50000000_wp, & 41.05000000_wp, & 0.78600000_wp, & 1.72136166_wp, & 1.02173881_wp, & 3.26220511_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.30829234_wp, 0.07869756_wp, -6.34782905_wp, -15.52350747_wp, -2.39455571_wp, & -2.52921042_wp, -3.51706691_wp, -2.39172770_wp, -0.60311200_wp, 0.04022038_wp, & -4.14669337_wp, -3.26116104_wp, -1.95553354_wp, 0.42302196_wp, -2.07953398_wp, & -2.20329733_wp, -1.52271664_wp, -0.87279161_wp, -3.33652372_wp, -7.13358295_wp, & -7.53566194_wp, -4.56573371_wp, -5.13232712_wp, -2.99559920_wp, -2.17079646_wp, & 1.03547747_wp, 15.00866716_wp, -1.96685553_wp, -1.84653361_wp, -3.90820543_wp, & -2.96022711_wp, -1.45693350_wp, -2.19372337_wp, -1.60615814_wp, -1.86875461_wp, & -0.90835488_wp, -3.37828045_wp, -8.14805044_wp, -9.32105410_wp, -1.06999861_wp, & -4.97269666_wp, -4.28496846_wp, 0.65739714_wp, -3.31577377_wp, -1.26229117_wp, & -2.37622966_wp, -2.16541127_wp, -2.89715920_wp, -3.27231922_wp, -1.28366406_wp, & -1.77091204_wp, -2.01166126_wp, -2.50433473_wp, -0.76859785_wp, -3.15818239_wp, & -6.65964080_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.42834747_wp, -3.84978423_wp, 0.90801348_wp, 0.58973148_wp, & -1.08176895_wp, -1.80527023_wp, -0.90475874_wp, -1.06282789_wp, -2.86573574_wp, & -2.06342409_wp, -0.58497698_wp, -1.14790964_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.57074107_wp, 1.68244035_wp, 0.05496586_wp, 0.80546054_wp, 0.79513406_wp, & 0.83570107_wp, 0.70688560_wp, 0.30000000_wp, 0.73686633_wp, 0.30000000_wp, & 0.30000000_wp, 0.80058936_wp, 0.71089231_wp, 0.83507313_wp, 0.75643432_wp, & 0.93261460_wp, 0.70992920_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 1.00871604_wp, 1.05156360_wp, 1.15737083_wp, 1.38505998_wp, 1.11092644_wp, & 1.45293995_wp, 0.71760627_wp, 0.85265458_wp, 0.53117479_wp, 0.30000000_wp, & 0.96713214_wp, 0.82433940_wp, 1.02048126_wp, 1.05813104_wp, 0.76000744_wp, & 1.12053043_wp, 0.30000000_wp, 0.30000000_wp, 1.20076271_wp, 0.42555962_wp, & 1.18726757_wp, 1.34130360_wp, 1.24256188_wp, 1.32903149_wp, 1.15531771_wp, & 0.88346638_wp, 0.86584805_wp, 0.30000000_wp, 0.84764033_wp, 0.51389128_wp, & 0.73022974_wp, 0.55572302_wp, 0.65793507_wp, 1.05764484_wp, 0.30000000_wp, & 0.95722319_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.22867793_wp, 1.03450363_wp, 1.14226044_wp, 0.94780050_wp, & 1.30072500_wp, 1.22069757_wp, 1.00206526_wp, 0.97064876_wp, 0.80000000_wp, & 0.76551161_wp, 0.99298353_wp, 0.41893473_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.01652192_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_acetonitrile = gbsa_parameter ( & 37.50000000_wp, & 41.05000000_wp, & 0.78600000_wp, & 1.93562878_wp, & 0.93508721_wp, & 3.32777566_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.36922347_wp, 0.07132335_wp, -7.37540236_wp, -17.50609469_wp, -2.61423197_wp, & -2.66469060_wp, -4.21201571_wp, -3.77573590_wp, -0.24037507_wp, 0.01802184_wp, & -5.58731789_wp, -3.10243391_wp, -2.24793194_wp, 0.03018490_wp, -2.04566859_wp, & -2.56653160_wp, -1.71703713_wp, -1.41216590_wp, -4.54539810_wp, -7.47240185_wp, & -6.96149600_wp, -5.79025416_wp, -5.32478300_wp, -1.09844590_wp, -1.15457113_wp, & -2.16136469_wp, 23.49161799_wp, -1.89362937_wp, -2.78212504_wp, -4.30128381_wp, & -2.83810104_wp, -1.47551328_wp, -2.25394702_wp, -1.99261803_wp, -2.51465008_wp, & -1.10325999_wp, -4.00485031_wp, -9.80150172_wp, -9.07286571_wp, -2.36055743_wp, & -4.36277483_wp, -4.07638906_wp, 7.24821323_wp, -0.18049945_wp, 0.91446087_wp, & -2.69976570_wp, -2.34933460_wp, -3.53008399_wp, -3.67004529_wp, -1.39825707_wp, & -1.88374165_wp, -2.16384029_wp, -2.82903005_wp, -0.76834724_wp, -4.12523758_wp, & -7.33255164_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.12521641_wp, -4.06564617_wp, 1.52744024_wp, 4.80787167_wp, & 1.81621103_wp, -0.69628203_wp, -1.15781978_wp, -0.50900467_wp, -2.26342660_wp, & -2.43818099_wp, -0.79011790_wp, -2.17404890_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.27463768_wp, 0.30000000_wp, 0.30000000_wp, 0.98896306_wp, & 0.91993538_wp, 0.66167633_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 1.14506176_wp, 1.02782944_wp, 0.30000000_wp, 0.48125077_wp, & 0.93160321_wp, 0.91692223_wp, 0.30000000_wp, 0.30000000_wp, 1.02409767_wp, & 1.00478465_wp, 1.17524361_wp, 1.19819719_wp, 1.34775134_wp, 1.31038997_wp, & 1.38799404_wp, 1.33819568_wp, 1.59086221_wp, 0.30000000_wp, 0.30000000_wp, & 0.39336464_wp, 0.73498502_wp, 0.93104735_wp, 1.09157007_wp, 1.71684797_wp, & 0.33928148_wp, 0.30000000_wp, 0.30000000_wp, 0.83839729_wp, 0.30000000_wp, & 1.34592358_wp, 1.20663735_wp, 1.37280499_wp, 1.50554705_wp, 1.12523612_wp, & 1.76257504_wp, 0.30000000_wp, 0.30000000_wp, 0.89678420_wp, 0.61150722_wp, & 0.98840382_wp, 0.84371080_wp, 1.52202290_wp, 1.21069720_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.20889373_wp, 1.27362540_wp, 1.13685506_wp, 1.19749356_wp, & 1.35469451_wp, 1.07340389_wp, 0.92444899_wp, 0.24118159_wp, 0.89529107_wp, & 0.80000000_wp, 1.18959160_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 5.50576688_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_aniline.fh000066400000000000000000000377371465000664200201050ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_aniline = gbsa_parameter ( & 6.88820000_wp, & 93.13000000_wp, & 1.02000000_wp, & 1.48870754_wp, & 0.69813807_wp, & 1.92760071_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.02389038_wp, -0.01134835_wp, -7.21334424_wp, -15.56347997_wp, -2.64168466_wp, & -2.48528837_wp, 0.15175685_wp, 1.66122204_wp, 0.87093010_wp, -0.04460883_wp, & -3.69549012_wp, -2.73360111_wp, -2.30429043_wp, 0.52667190_wp, -2.18520693_wp, & -1.96663191_wp, -1.53249121_wp, -0.88783393_wp, -3.27518585_wp, -6.84000195_wp, & -6.27688128_wp, -3.13882726_wp, -3.01784301_wp, 1.10287169_wp, -3.76869883_wp, & -5.12243443_wp, 0.68295556_wp, -2.97606774_wp, -2.41615249_wp, -2.57685196_wp, & -2.29927226_wp, -2.08806120_wp, -2.45251343_wp, -1.85069907_wp, -2.23148208_wp, & -0.93720826_wp, -2.97145827_wp, -7.91243730_wp, -7.95108977_wp, 2.66771960_wp, & -0.62402502_wp, 7.17104287_wp, -1.76628056_wp, -1.77180726_wp, -1.72081282_wp, & -2.78259071_wp, -1.91958147_wp, 0.67496939_wp, -3.77105279_wp, -1.68849732_wp, & -2.05097514_wp, -2.07893521_wp, -2.70680609_wp, -0.72535480_wp, -0.15097788_wp, & -6.27935381_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.52503843_wp, -1.71876626_wp, 4.49056253_wp, 3.24414005_wp, & -1.72659803_wp, -1.73432792_wp, -0.79654992_wp, -1.20911925_wp, -0.87045451_wp, & -1.66113798_wp, -0.53390068_wp, 0.27467647_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.79849837_wp, 1.87680893_wp, 1.04585884_wp, 0.81917168_wp, 0.87750241_wp, & 0.69524762_wp, 0.32098194_wp, 0.36513575_wp, 0.68255027_wp, 0.30000000_wp, & 0.30000000_wp, 0.69841992_wp, 1.00207332_wp, 0.88613511_wp, 0.77886034_wp, & 0.67646687_wp, 0.77819694_wp, 0.90592552_wp, 0.58496499_wp, 0.30000000_wp, & 1.07299680_wp, 1.06506047_wp, 1.17828261_wp, 1.12009363_wp, 1.21983280_wp, & 1.14382983_wp, 0.98723265_wp, 1.02860727_wp, 1.16276075_wp, 0.46346294_wp, & 0.28710788_wp, 0.99999999_wp, 1.16618166_wp, 0.97989128_wp, 1.02255579_wp, & 0.44944867_wp, 0.30000000_wp, 0.48326820_wp, 1.05595120_wp, 1.12309126_wp, & 1.04783859_wp, 0.86809304_wp, 1.23610799_wp, 1.11453034_wp, 1.05375039_wp, & 1.21589351_wp, 0.97393369_wp, 0.82036827_wp, 0.92980212_wp, 0.78830633_wp, & 1.04135134_wp, 0.88221235_wp, 1.10404612_wp, 0.92628991_wp, 1.00005935_wp, & 0.70079383_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.03006581_wp, 1.03072582_wp, 0.87936821_wp, 0.83091299_wp, & 1.10342061_wp, 1.04000803_wp, 0.87732072_wp, 1.11535089_wp, 1.06603344_wp, & 0.73626437_wp, 0.89514820_wp, 0.75097819_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 2.40082075_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.94690769_wp, -1.13776054_wp, -0.66297853_wp, -0.35812798_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.92086841_wp, & 4.11473397_wp, 1.17004430_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.45236657_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.01252622_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_aniline = gbsa_parameter ( & 6.88820000_wp, & 93.13000000_wp, & 1.02000000_wp, & 1.48549561_wp, & 1.07420745_wp, & 1.86522103_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.11127792_wp, -0.00755122_wp, -4.78401252_wp, -14.18157696_wp, -2.14093643_wp, & -2.26934003_wp, -2.37133105_wp, -0.25020795_wp, 0.29186478_wp, -0.06627081_wp, & -3.37712198_wp, -2.29418433_wp, -1.55411577_wp, 0.52667190_wp, -1.89402854_wp, & -1.48875065_wp, -1.28068651_wp, -0.86024457_wp, -2.83699421_wp, -6.84000195_wp, & -6.27688128_wp, -3.13882726_wp, -5.38467709_wp, -2.18311181_wp, -2.80545653_wp, & -0.19204474_wp, 1.00000000_wp, -1.02971367_wp, -1.76075659_wp, -2.99671708_wp, & -2.76891595_wp, -1.46369860_wp, -1.98160058_wp, -1.16424874_wp, -1.50974562_wp, & -0.92107172_wp, -3.17418901_wp, -7.91243730_wp, -7.95108977_wp, 0.29924239_wp, & -5.65543732_wp, -2.41710525_wp, -2.86025348_wp, -3.44412426_wp, -1.90499988_wp, & -1.96078529_wp, -1.95466975_wp, -2.04487534_wp, -3.06482026_wp, -1.40793726_wp, & -1.68527092_wp, -1.84822443_wp, -2.05159327_wp, -0.87797886_wp, -3.15507821_wp, & -6.36518430_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.10301188_wp, -4.14190735_wp, 3.56821358_wp, -3.95574473_wp, & -1.76679550_wp, -1.89776298_wp, -0.74504857_wp, -0.84934565_wp, -2.65870028_wp, & -1.60578659_wp, -0.71401912_wp, -0.44774034_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.63606235_wp, 1.90461008_wp, 0.30000000_wp, 0.66432605_wp, 0.86557022_wp, & 0.33655338_wp, 0.81296684_wp, 0.04519102_wp, 0.80446803_wp, 0.30000000_wp, & 0.09880557_wp, 1.03423058_wp, 1.03328171_wp, 0.88613511_wp, 0.36689316_wp, & 0.83271482_wp, 1.12754750_wp, 0.70866652_wp, 0.30000000_wp, 0.30000000_wp, & 1.07299680_wp, 1.06506047_wp, 1.18796933_wp, 1.10493342_wp, 1.23555482_wp, & 1.34459642_wp, 0.30000000_wp, 0.86958534_wp, 0.95178949_wp, 0.69345353_wp, & 1.14302096_wp, 0.74926530_wp, 1.12796278_wp, 0.87516562_wp, 0.66418114_wp, & 1.19372266_wp, 0.30000000_wp, 0.48326820_wp, 1.05595120_wp, 0.65625684_wp, & 1.22915663_wp, 0.81502057_wp, 1.17973220_wp, 1.49439343_wp, 1.26260832_wp, & 1.13168322_wp, 0.98389441_wp, 1.09193368_wp, 0.82405083_wp, 0.30000000_wp, & 1.12708752_wp, 0.66720759_wp, 0.74844322_wp, 1.00653653_wp, 0.26744866_wp, & 0.91697745_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.26533804_wp, 1.09633120_wp, 0.78905670_wp, 1.29186761_wp, & 1.22830941_wp, 1.13900129_wp, 1.17881856_wp, 1.02488217_wp, 0.30000000_wp, & 0.57825236_wp, 0.99096833_wp, 0.54120328_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 5.07468979_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.16700779_wp, 0.19747334_wp, 0.73961102_wp, 0.92008779_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.16300541_wp, & 2.66688398_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.45236657_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.01252622_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_aniline = gbsa_parameter ( & 6.88820000_wp, & 93.13000000_wp, & 1.02000000_wp, & 1.56393411_wp, & 0.72408966_wp, & 1.19049594_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.08253385_wp, 0.02195280_wp, -6.54771654_wp, -18.15518294_wp, -2.50255435_wp, & -2.30154751_wp, -1.74747833_wp, -0.57609235_wp, 0.66040722_wp, -0.03527126_wp, & -5.32132405_wp, -2.82858464_wp, -2.19846825_wp, 0.34269392_wp, -1.65858541_wp, & -2.25041898_wp, -1.36388048_wp, -1.26668560_wp, -4.55848018_wp, -8.13169608_wp, & -4.43256051_wp, -7.07216477_wp, -7.18126578_wp, -2.32584811_wp, 0.08361281_wp, & -3.69161654_wp, 7.58231160_wp, -2.48032064_wp, -2.36269992_wp, -3.82395853_wp, & -2.90113040_wp, -1.75873594_wp, -2.18661934_wp, -1.63500051_wp, -2.08409604_wp, & -0.99061993_wp, -4.06051905_wp, -10.63662865_wp, -4.45950697_wp, -2.66981934_wp, & -5.86188937_wp, 2.64260042_wp, -1.71299619_wp, -0.30727594_wp, 1.73221282_wp, & -3.02948718_wp, -1.96112926_wp, -3.49893738_wp, -3.61548404_wp, -1.44457196_wp, & -2.02067691_wp, -1.91879583_wp, -2.37883359_wp, -0.73795405_wp, -4.35999052_wp, & -7.71384016_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.18156621_wp, -4.88147680_wp, 10.12032087_wp, 0.94904139_wp, & 0.95569684_wp, -0.77021037_wp, -1.08130491_wp, -0.91193518_wp, -2.42490039_wp, & -2.40465385_wp, -1.11434540_wp, -2.16622683_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.64920157_wp, 1.85729618_wp, 0.30000000_wp, 0.30000000_wp, 0.97459399_wp, & 0.69332473_wp, 0.46485237_wp, 0.30000000_wp, 0.42949775_wp, 1.63226679_wp, & 0.30000000_wp, 1.07575966_wp, 1.05808056_wp, 0.30000000_wp, 0.43100729_wp, & 1.00155635_wp, 1.38063858_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.74600161_wp, 1.09197799_wp, 1.29537497_wp, 1.60352646_wp, 1.69299456_wp, & 1.73600991_wp, 1.75813098_wp, 1.33228786_wp, 0.30000000_wp, 0.30000000_wp, & 0.66391167_wp, 0.73073540_wp, 0.96099312_wp, 0.94481318_wp, 1.73134924_wp, & 0.68437509_wp, 0.30000000_wp, 0.30000000_wp, 0.25065906_wp, 0.85696352_wp, & 1.41254333_wp, 1.71946423_wp, 1.51688751_wp, 1.84980801_wp, 1.13281063_wp, & 1.22761215_wp, 1.36913561_wp, 0.30000000_wp, 0.79593079_wp, 0.30000000_wp, & 1.03946529_wp, 0.82400336_wp, 1.04066875_wp, 1.10275938_wp, 0.30000000_wp, & 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.47821269_wp, 1.36925165_wp, 1.63549493_wp, 1.26249308_wp, & 1.56018003_wp, 1.28577440_wp, 1.12655242_wp, 0.92571840_wp, 0.80000000_wp, & 0.80000000_wp, 1.18890978_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 3.83204162_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & -2.86809507_wp, 3.25499461_wp, 2.25498661_wp, -0.52998821_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98162597_wp, & 0.57912510_wp, 0.03273934_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.45236657_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.01252622_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_benzaldehyde.fh000066400000000000000000000377561465000664200211250ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_benzaldehyde = gbsa_parameter ( & 18.22000000_wp, & 106.12400000_wp, & 1.04000000_wp, & 1.83468557_wp, & 1.04565456_wp, & 4.17164891_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.43335577_wp, -0.24725276_wp, -6.58478081_wp, -14.12997028_wp, -2.69257301_wp, & -2.69923848_wp, -2.02655813_wp, -1.10256682_wp, -0.73809716_wp, -0.25904373_wp, & -3.64507152_wp, -2.85293000_wp, -2.22177040_wp, 0.25660828_wp, -2.56281658_wp, & -2.67657716_wp, -1.96605645_wp, -1.30132345_wp, -3.39570768_wp, -7.23574094_wp, & -3.65302081_wp, -2.92425016_wp, -4.03017195_wp, -3.51295627_wp, -3.38073627_wp, & -4.88088164_wp, 3.76349310_wp, -3.27651183_wp, -2.59943651_wp, -3.42585384_wp, & -3.45892351_wp, -1.88517199_wp, -2.41705768_wp, -2.12331787_wp, -2.52731486_wp, & -1.31435611_wp, -2.96623420_wp, 23.92366385_wp, -10.42734295_wp, -0.99467005_wp, & -4.41664063_wp, -1.29060550_wp, -0.61773799_wp, -2.69997891_wp, -1.66952629_wp, & -2.69361539_wp, -2.15553851_wp, -2.65975467_wp, -3.49263419_wp, -1.75026644_wp, & -2.04611357_wp, -2.42834435_wp, -2.88024739_wp, -0.99964639_wp, -2.98000016_wp, & -5.56578803_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.12712124_wp, -4.33374537_wp, 0.05800907_wp, 0.89759374_wp, & -1.38018479_wp, -1.93567432_wp, -1.17342467_wp, -1.51333424_wp, -1.72646232_wp, & -2.13438109_wp, -0.13219329_wp, -1.28252718_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.47081458_wp, 0.89736937_wp, 0.91813751_wp, 0.86055766_wp, & 0.84540417_wp, 0.30000000_wp, 0.30000000_wp, 0.58064673_wp, 0.30000000_wp, & 0.14546844_wp, 0.01093602_wp, 0.97941975_wp, 0.87840431_wp, 0.88106874_wp, & 0.79952393_wp, 0.91393123_wp, 0.53819854_wp, 0.60525082_wp, 0.30000000_wp, & 1.01819363_wp, 1.08326840_wp, 1.13998378_wp, 1.29164816_wp, 1.21423329_wp, & 1.38462157_wp, 1.11843602_wp, 0.94770616_wp, 0.79070517_wp, 0.03393643_wp, & 1.04118715_wp, 0.99729039_wp, 1.12052393_wp, 1.02208829_wp, 0.94224433_wp, & 0.15388677_wp, 0.30000000_wp, 1.54693311_wp, 1.08094157_wp, 1.11106767_wp, & 1.07741028_wp, 1.04678265_wp, 1.24567144_wp, 1.30482843_wp, 1.09153098_wp, & 0.89894382_wp, 0.74406637_wp, 0.82693234_wp, 0.91991919_wp, 0.83774327_wp, & 1.04826260_wp, 1.07063549_wp, 1.50632433_wp, 0.97713870_wp, 1.09446560_wp, & 0.97735980_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 0.99805364_wp, 1.06001429_wp, 0.99118230_wp, 0.74884366_wp, & 1.18686547_wp, 1.09407456_wp, 0.62084907_wp, 0.92956993_wp, 1.21429535_wp, & 0.85900598_wp, 1.00067766_wp, 0.55618046_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 2.97073711_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_benzaldehyde = gbsa_parameter ( & 18.22000000_wp, & 106.12400000_wp, & 1.04000000_wp, & 1.81873738_wp, & 0.27702266_wp, & 1.41868733_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.46702255_wp, -0.06148252_wp, -7.66687950_wp, -21.04489640_wp, -3.19790444_wp, & -2.87023244_wp, -4.68567000_wp, -3.54578103_wp, -0.36961486_wp, -0.09580315_wp, & -5.15518940_wp, -3.73204762_wp, -1.88800489_wp, 0.25660828_wp, -2.54580556_wp, & -2.78674456_wp, -1.79878573_wp, -1.10277999_wp, -3.40792693_wp, -7.23574094_wp, & -3.65302081_wp, -2.92425016_wp, -5.00985749_wp, 1.31782112_wp, 4.57672665_wp, & 3.74920531_wp, 14.83823511_wp, -0.91784711_wp, -2.00332067_wp, -4.88556958_wp, & -3.45892351_wp, -1.55737795_wp, -2.74248296_wp, -2.00878407_wp, -2.04723148_wp, & -1.14305823_wp, -3.20791240_wp, -9.22235201_wp, -10.42734295_wp, -3.07438550_wp, & -5.74242280_wp, -2.71645716_wp, 5.08899389_wp, -1.02644353_wp, 1.19774424_wp, & -2.32241807_wp, -2.58800777_wp, -3.22784738_wp, -3.67099805_wp, -1.38846468_wp, & -2.44562704_wp, -2.47775416_wp, -2.52758619_wp, -0.71329061_wp, -1.17609485_wp, & -7.05060535_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.37875898_wp, -5.32093886_wp, 3.97697453_wp, 5.04415442_wp, & -0.60943167_wp, 0.57381406_wp, -1.26494355_wp, -1.05946557_wp, -2.59415591_wp, & -2.60250239_wp, -0.89855659_wp, -1.97691485_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.61346257_wp, 0.30000000_wp, 0.72329908_wp, 0.90415406_wp, & 0.88650074_wp, 0.30000000_wp, 0.30000000_wp, 0.62508407_wp, 0.30000000_wp, & 1.39661904_wp, 0.40000272_wp, 1.01280579_wp, 0.87840431_wp, 0.72565292_wp, & 0.99589149_wp, 0.69936160_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 1.01819363_wp, 1.08326840_wp, 1.12282316_wp, 1.31387356_wp, 1.03269268_wp, & 1.39788491_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.51166801_wp, & 1.04118715_wp, 0.66053269_wp, 0.68451764_wp, 1.18173725_wp, 0.86780744_wp, & 0.91189787_wp, 0.30000000_wp, 0.30000000_wp, 1.08094157_wp, 0.65297835_wp, & 1.14126726_wp, 1.12987591_wp, 1.29974033_wp, 1.30361238_wp, 1.35870404_wp, & 0.30000000_wp, 0.83581563_wp, 0.72159784_wp, 0.86859167_wp, 0.30000000_wp, & 0.79322763_wp, 0.95456497_wp, 1.01152475_wp, 1.01695596_wp, 1.00001606_wp, & 0.94824319_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.20600000_wp, 1.03370566_wp, 0.09474026_wp, 1.03678522_wp, & 1.28943937_wp, 1.19776428_wp, 0.96819305_wp, 0.79640895_wp, 1.03355029_wp, & 0.87396085_wp, 0.98726110_wp, 0.87780299_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 3.07480768_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_benzaldehyde = gbsa_parameter ( & 18.22000000_wp, & 106.12400000_wp, & 1.04000000_wp, & 1.94631359_wp, & -0.03439328_wp, & 0.19582361_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.11404906_wp, 0.00480745_wp, -8.40672939_wp, -25.01547735_wp, -3.57961382_wp, & -2.80515741_wp, -6.96436423_wp, -5.55950963_wp, 0.72998942_wp, -0.09792988_wp, & -5.06245811_wp, -3.27771262_wp, -2.64987323_wp, 0.44726968_wp, -2.38203141_wp, & -3.13670508_wp, -1.44179659_wp, -1.83151566_wp, -4.46059900_wp, -6.47881424_wp, & 1.48163469_wp, -4.21607443_wp, -3.84042152_wp, 10.12195462_wp, 29.24905545_wp, & 11.26089126_wp, 17.71143636_wp, -0.91132238_wp, -2.53101496_wp, -6.37024140_wp, & -3.62313624_wp, -1.33705482_wp, -2.84061582_wp, -2.23417272_wp, -2.99597643_wp, & -1.46564833_wp, -3.64170577_wp, -10.59012436_wp, -7.65149187_wp, -3.01914789_wp, & -4.34189437_wp, 3.40643076_wp, 12.88622990_wp, 5.78270828_wp, 5.28831398_wp, & -3.65845488_wp, -2.50923082_wp, -2.27953761_wp, -3.90265529_wp, -1.41977735_wp, & -2.56674544_wp, -2.31877777_wp, -3.50349666_wp, -0.96332674_wp, -3.79306079_wp, & -8.17723272_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.82001285_wp, -4.72866953_wp, 5.37056134_wp, 5.71667525_wp, & 7.13687677_wp, 7.30800311_wp, -1.96801563_wp, -0.61394475_wp, -2.61010716_wp, & -2.52610981_wp, -0.76122802_wp, -2.76302571_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.40400303_wp, 0.30000000_wp, 0.30000000_wp, 1.00362172_wp, & 0.95978195_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 1.13550766_wp, 1.02859982_wp, 0.30000000_wp, 0.48006548_wp, & 0.99229132_wp, 1.33855505_wp, 0.30000000_wp, 0.30000000_wp, 0.99369727_wp, & 0.30000000_wp, 1.19464842_wp, 1.09667439_wp, 1.27937926_wp, 1.35132712_wp, & 1.32906415_wp, 1.30247224_wp, 1.52483266_wp, 0.30000000_wp, 0.30000000_wp, & 0.88845563_wp, 1.07199140_wp, 0.91328623_wp, 1.07485342_wp, 1.71216312_wp, & 0.66296203_wp, 0.30000000_wp, 1.89264928_wp, 0.30000000_wp, 0.30000000_wp, & 1.29204311_wp, 0.92963378_wp, 1.34349589_wp, 1.42121958_wp, 1.12723205_wp, & 1.66090247_wp, 0.30000000_wp, 0.30000000_wp, 0.90413556_wp, 0.30000000_wp, & 0.94150664_wp, 1.06492952_wp, 1.41987018_wp, 1.21861204_wp, 0.30000000_wp, & 0.05090408_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.04834683_wp, 1.21279584_wp, 0.92414914_wp, 1.14156511_wp, & 1.33415637_wp, 1.03984405_wp, 1.13051300_wp, 0.80000000_wp, 0.80000000_wp, & 1.15851444_wp, 1.18851152_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 2.16897928_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_benzene.fh000066400000000000000000000377371465000664200201140ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_benzene = gbsa_parameter ( & 7.00000000_wp, & 78.11000000_wp, & 0.86700000_wp, & 1.75932533_wp, & 0.48719786_wp, & 3.17278716_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.76995616_wp, -0.23552497_wp, -6.34649360_wp, -14.01758067_wp, -3.42313190_wp, & -3.08693008_wp, -2.55298703_wp, -1.30307365_wp, -0.79223763_wp, -0.24481032_wp, & -3.76410055_wp, -2.92228093_wp, -2.54163096_wp, -0.45505795_wp, -3.32720925_wp, & -3.29635767_wp, -2.35166497_wp, -1.39524880_wp, -3.49079542_wp, -0.77645000_wp, & -5.85238752_wp, -2.42931989_wp, -2.51177068_wp, -1.39814547_wp, -2.79291829_wp, & -4.22163083_wp, 4.44220441_wp, -4.77929822_wp, -2.82876941_wp, -3.76145206_wp, & -2.65124749_wp, -1.89546256_wp, -2.95898881_wp, -2.40471381_wp, -3.11312726_wp, & -1.44113906_wp, -2.94090001_wp, -9.53201953_wp, -8.05597510_wp, -1.02900448_wp, & -3.09948671_wp, -0.84445933_wp, 1.59529242_wp, -0.53084696_wp, -0.36201835_wp, & -3.44897062_wp, -2.51105077_wp, -2.90838639_wp, -3.81628682_wp, -1.83271512_wp, & -2.52558386_wp, -2.59773102_wp, -3.54167107_wp, -0.81367172_wp, -0.60482284_wp, & -4.43361187_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.03023934_wp, -3.97333343_wp, -2.91757088_wp, 3.40773463_wp, & -0.88698941_wp, -1.32421599_wp, -1.50762203_wp, -1.70339857_wp, -1.17444542_wp, & -2.31907534_wp, -1.23532925_wp, -1.56207806_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.59119547_wp, 1.71260606_wp, 0.71668858_wp, 1.10628119_wp, 0.84175595_wp, & 0.87518184_wp, 0.42124846_wp, 0.81752077_wp, 0.59839368_wp, 1.54196558_wp, & 0.01227715_wp, 1.24811346_wp, 0.95368225_wp, 0.91665550_wp, 0.85420274_wp, & 0.83872066_wp, 0.91039190_wp, 1.14325637_wp, 0.62938761_wp, 0.97517575_wp, & 0.99178698_wp, 0.98978835_wp, 1.08042114_wp, 1.15234649_wp, 1.14397078_wp, & 1.22390573_wp, 1.09257445_wp, 1.31155220_wp, 0.72044656_wp, 0.53315531_wp, & 1.01601655_wp, 0.75199146_wp, 1.11482926_wp, 1.00297809_wp, 1.59981130_wp, & 1.02050614_wp, 0.30000000_wp, 1.28906739_wp, 1.29996342_wp, 1.12385726_wp, & 1.10652896_wp, 0.90987983_wp, 1.16644964_wp, 1.18030122_wp, 1.08227089_wp, & 1.09123989_wp, 0.69216702_wp, 0.86175308_wp, 0.91502435_wp, 0.79746267_wp, & 1.04142717_wp, 0.74215136_wp, 1.41678975_wp, 1.18739055_wp, 0.99171898_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.75629895_wp, 1.02458957_wp, 0.87392371_wp, 0.75950570_wp, & 1.14407959_wp, 1.08221559_wp, 0.77197633_wp, 1.00755446_wp, 1.23901400_wp, & 0.85644745_wp, 0.90660346_wp, 0.77651483_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_benzene = gbsa_parameter ( & 7.00000000_wp, & 78.11000000_wp, & 0.86700000_wp, & 1.69138605_wp, & 0.51651114_wp, & 2.93326080_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.82491712_wp, -0.22190385_wp, -5.64774682_wp, -15.56185215_wp, -3.31382345_wp, & -3.02635919_wp, -3.80560008_wp, -2.95045534_wp, -0.88599329_wp, -0.23739093_wp, & -4.07769540_wp, -3.29476667_wp, -2.47947364_wp, -0.03922808_wp, -3.07265214_wp, & -2.97425165_wp, -2.13703079_wp, -1.29380105_wp, -3.16966887_wp, -5.29716763_wp, & -5.01022748_wp, -3.01979201_wp, -4.04930089_wp, -0.64154702_wp, -1.06418916_wp, & -0.57559699_wp, 7.32318069_wp, -2.47299450_wp, -2.35486094_wp, -4.03524732_wp, & -3.38965614_wp, -2.18350982_wp, -2.85131617_wp, -2.23764222_wp, -2.29085994_wp, & -1.36448221_wp, -3.19544832_wp, -6.32582126_wp, -8.29616111_wp, -2.23752420_wp, & -4.59687421_wp, -2.78786191_wp, 1.88755867_wp, -2.26504777_wp, -1.08358365_wp, & -3.00792883_wp, -2.86224027_wp, -3.28733192_wp, -3.45415205_wp, -1.73360669_wp, & -2.45173756_wp, -2.60607353_wp, -2.87046623_wp, -0.82010829_wp, -2.70187431_wp, & -5.18419436_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.92108430_wp, -4.05877218_wp, 2.82019057_wp, 1.44160582_wp, & -0.53266645_wp, -2.05711862_wp, -1.54216144_wp, -1.59857149_wp, -2.35979380_wp, & -2.31965110_wp, -1.10448115_wp, -1.67224873_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.83908723_wp, 0.08101223_wp, 0.85405447_wp, 0.79885844_wp, & 0.89956631_wp, 0.69373209_wp, 0.97484683_wp, 0.67756560_wp, 1.60107651_wp, & 0.30000000_wp, 1.02908641_wp, 0.76635684_wp, 0.91624669_wp, 0.83857854_wp, & 0.92415015_wp, 0.83876766_wp, 0.81381344_wp, 0.30000000_wp, 0.30000000_wp, & 0.97871615_wp, 1.04968870_wp, 1.11852537_wp, 1.17326074_wp, 1.08808540_wp, & 1.24646400_wp, 0.94870717_wp, 0.82222625_wp, 0.30000000_wp, 1.13515462_wp, & 1.11046532_wp, 0.78852512_wp, 1.03237961_wp, 1.21390807_wp, 0.30000000_wp, & 1.05153339_wp, 0.30000000_wp, 0.30000000_wp, 0.95554419_wp, 0.77380944_wp, & 1.15543062_wp, 1.12734500_wp, 1.35413983_wp, 1.25561286_wp, 1.26194500_wp, & 1.16174826_wp, 1.01518058_wp, 0.84597912_wp, 0.88104467_wp, 0.30000000_wp, & 1.06112470_wp, 0.76212761_wp, 0.59834033_wp, 0.96053668_wp, 0.00158803_wp, & 1.01900329_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.11068729_wp, 1.01340753_wp, 0.05417569_wp, 1.03834101_wp, & 1.21151920_wp, 1.14185967_wp, 1.07046574_wp, 0.97928478_wp, 1.26108955_wp, & 0.85241365_wp, 0.98379651_wp, 0.69795610_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_benzene = gbsa_parameter ( & 7.00000000_wp, & 78.11000000_wp, & 0.86700000_wp, & 1.80339615_wp, & 0.47105406_wp, & 2.36524447_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.70129041_wp, -0.20719270_wp, -6.21609488_wp, -16.60094038_wp, -3.32705140_wp, & -3.06477314_wp, -4.19451278_wp, -3.58469979_wp, -0.48763906_wp, -0.22505373_wp, & -4.84571742_wp, -3.16551532_wp, -2.56809300_wp, 0.09428410_wp, -2.75022512_wp, & -3.02955271_wp, -1.93480306_wp, -1.51543842_wp, -4.08373775_wp, -4.82203994_wp, & -1.95009047_wp, -4.52937975_wp, -3.71745529_wp, 0.39311866_wp, 2.12770167_wp, & 0.88363592_wp, 18.05853854_wp, -1.70413778_wp, -3.02963447_wp, -4.34457513_wp, & -3.20550182_wp, -2.18398178_wp, -2.79226574_wp, -2.23548740_wp, -2.85623956_wp, & -1.39590442_wp, -2.21343671_wp, -7.23297974_wp, -6.59243592_wp, -2.18505742_wp, & -3.64856554_wp, -2.03701284_wp, 7.37622224_wp, 1.52979448_wp, 3.23858024_wp, & -2.97977865_wp, -2.82929677_wp, -3.59503368_wp, -3.56558188_wp, -1.83711349_wp, & -2.46072245_wp, -2.52393714_wp, -3.25360506_wp, -0.79903595_wp, -3.37718491_wp, & -5.59888694_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.62057730_wp, -3.66271347_wp, 0.63898279_wp, 4.24710235_wp, & 2.39630358_wp, 0.91156898_wp, -1.44985699_wp, -1.46135496_wp, -1.77824294_wp, & -2.41995090_wp, -1.43845323_wp, -2.40915658_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.69633157_wp, 0.30000000_wp, 0.62620323_wp, 0.98628166_wp, & 0.97775926_wp, 0.67750090_wp, 0.96459968_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 1.16539734_wp, 0.98703514_wp, 0.24547086_wp, 0.64509522_wp, & 0.92488739_wp, 1.34236199_wp, 0.30000000_wp, 0.30000000_wp, 1.85199857_wp, & 0.30000000_wp, 1.14952549_wp, 1.10706879_wp, 1.11072477_wp, 1.09232636_wp, & 1.11847659_wp, 1.14175792_wp, 1.45939642_wp, 0.30000000_wp, 0.30000000_wp, & 0.75039207_wp, 0.74361872_wp, 0.94403055_wp, 1.07622404_wp, 1.71216056_wp, & 0.75447790_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.33100748_wp, & 1.25183833_wp, 1.02016332_wp, 1.32733721_wp, 1.28231041_wp, 1.02920181_wp, & 1.60704387_wp, 0.89246539_wp, 0.13936288_wp, 0.89276540_wp, 0.74761663_wp, & 1.00443556_wp, 0.89231278_wp, 1.37729531_wp, 1.20562493_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.06507111_wp, 1.14663001_wp, 0.96971308_wp, 1.08416276_wp, & 1.18787959_wp, 0.92231817_wp, 1.74002323_wp, 0.80000000_wp, 0.70216433_wp, & 0.80000000_wp, 0.85303193_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_ch2cl2.fh000066400000000000000000000377341465000664200175400ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_ch2cl2 = gbsa_parameter ( & 8.93000000_wp, & 84.93000000_wp, & 1.33000000_wp, & 1.65676931_wp, & 0.56570701_wp, & 2.09596347_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.36340258_wp, -0.21780912_wp, -6.74460855_wp, -15.57734030_wp, -3.14002089_wp, & -2.80350070_wp, -1.18980557_wp, 0.97568410_wp, 0.76792281_wp, -0.24815039_wp, & -3.94862257_wp, -3.01515733_wp, -2.60991877_wp, -0.19506144_wp, -3.39508310_wp, & -3.19545104_wp, -1.96131782_wp, -1.29181270_wp, -3.75635585_wp, -6.83643181_wp, & -6.16964256_wp, 0.87316316_wp, -4.42695074_wp, -0.25003885_wp, -4.67774334_wp, & -4.94382667_wp, 6.55056171_wp, -3.40398109_wp, -3.08469336_wp, -3.21698063_wp, & -3.59714753_wp, -2.61482805_wp, -2.82528748_wp, -2.25126797_wp, -2.61342919_wp, & -1.35832680_wp, -3.30402455_wp, -7.22176048_wp, -7.75563077_wp, -0.11630001_wp, & -4.18808809_wp, 1.66240712_wp, -3.30966694_wp, -2.12744048_wp, -2.96871556_wp, & -2.93107804_wp, -2.53130453_wp, -2.65048462_wp, -4.12346071_wp, -2.03730006_wp, & -2.55708048_wp, -2.51808301_wp, -3.41985047_wp, -0.87320615_wp, -3.67551098_wp, & -4.39328526_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.34540066_wp, -4.25399346_wp, 0.72357788_wp, 1.02575078_wp, & -1.64799548_wp, -2.31319563_wp, -1.21322955_wp, -1.67690941_wp, -1.06031285_wp, & -2.22467947_wp, -1.40520797_wp, -1.15481700_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.50129183_wp, 1.75851921_wp, 0.80471835_wp, 0.76815180_wp, 0.83858366_wp, & 0.73020232_wp, 0.40184516_wp, 0.52359716_wp, 0.44600708_wp, 1.43197261_wp, & 0.09827074_wp, 0.30000000_wp, 0.98370400_wp, 0.87000994_wp, 0.91752622_wp, & 0.79862757_wp, 0.79998519_wp, 1.04951869_wp, 0.49434089_wp, 0.30000000_wp, & 0.99276006_wp, 1.04477023_wp, 1.17040445_wp, 1.09502876_wp, 1.14649230_wp, & 1.11197845_wp, 0.93143563_wp, 0.97083030_wp, 0.95361597_wp, 0.00715309_wp, & 0.87854287_wp, 0.84206295_wp, 0.85961895_wp, 0.92757276_wp, 1.00159019_wp, & 0.09101191_wp, 0.30000000_wp, 0.30731806_wp, 0.30000000_wp, 1.16841875_wp, & 1.07721599_wp, 0.79819610_wp, 1.20720571_wp, 1.06407819_wp, 1.04875327_wp, & 0.86883493_wp, 0.86942411_wp, 0.80562523_wp, 0.85887464_wp, 0.76511877_wp, & 1.05196367_wp, 0.88277865_wp, 1.41759126_wp, 0.73872966_wp, 1.10527449_wp, & 0.20913324_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.19540110_wp, 1.08132227_wp, 0.79875799_wp, 0.84750904_wp, & 1.08620742_wp, 1.03336337_wp, 0.51829714_wp, 1.05979035_wp, 0.96521688_wp, & 0.68211979_wp, 0.89422165_wp, 0.56184758_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_ch2cl2 = gbsa_parameter ( & 8.93000000_wp, & 84.93000000_wp, & 1.33000000_wp, & 1.56911675_wp, & 0.45821664_wp, & 2.60334690_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.87729929_wp, -0.25023386_wp, -6.20317370_wp, -17.83076437_wp, -3.49513745_wp, & -2.69888049_wp, -4.62381563_wp, -2.59784469_wp, -0.44703707_wp, -0.26155304_wp, & -4.65721100_wp, -3.31383144_wp, -2.57206719_wp, -0.04078322_wp, -3.17353079_wp, & -3.04933155_wp, -2.08989058_wp, -1.35119955_wp, -3.57321863_wp, -7.44660287_wp, & -5.39298648_wp, -3.39519575_wp, -4.72991591_wp, -0.63470925_wp, -1.92305209_wp, & -0.70471468_wp, 10.17280212_wp, -2.15635298_wp, -2.47307994_wp, -4.04988034_wp, & -3.83986237_wp, -2.21072317_wp, -2.80776694_wp, -2.40219736_wp, -2.22755851_wp, & -1.42068154_wp, -3.70147701_wp, -8.42548707_wp, -9.17205775_wp, -0.99611531_wp, & -6.12266771_wp, -3.03434318_wp, -2.58724432_wp, -2.94152428_wp, -2.08406140_wp, & -3.30886859_wp, -2.97219928_wp, -3.06469315_wp, -3.96435075_wp, -1.75982006_wp, & -2.73007709_wp, -2.77639176_wp, -3.12670692_wp, -0.83353793_wp, -3.47549649_wp, & -5.88276127_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.03729539_wp, -4.97135726_wp, 4.16790013_wp, 0.30630646_wp, & -1.33068824_wp, -2.62686662_wp, -1.54642144_wp, -1.57554917_wp, -2.44018189_wp, & -2.40510708_wp, -1.14149533_wp, -1.54226592_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.28926333_wp, 1.99261093_wp, 0.30000000_wp, 0.79793587_wp, 0.81135795_wp, & 0.83616685_wp, 0.79057315_wp, 0.86271642_wp, 0.70573060_wp, 1.38322206_wp, & 0.30000000_wp, 0.30000000_wp, 0.70041023_wp, 0.90673216_wp, 0.76272228_wp, & 0.91021623_wp, 0.81532007_wp, 0.53937688_wp, 0.30000000_wp, 0.30000000_wp, & 1.01472709_wp, 1.04010262_wp, 1.10949252_wp, 1.33303258_wp, 1.12658111_wp, & 1.42195776_wp, 0.80273663_wp, 0.81746015_wp, 0.65703514_wp, 1.18208681_wp, & 1.01508856_wp, 0.80119384_wp, 1.05604075_wp, 1.20897255_wp, 0.39287452_wp, & 0.96296618_wp, 0.30000000_wp, 0.30000000_wp, 1.00370492_wp, 0.09377212_wp, & 1.16652332_wp, 1.29719519_wp, 1.27712571_wp, 1.28018285_wp, 1.28811425_wp, & 1.10052024_wp, 0.95578477_wp, 1.09164864_wp, 0.84497183_wp, 0.30000000_wp, & 0.83981245_wp, 0.88552660_wp, 0.39084153_wp, 0.81863824_wp, 0.30000000_wp, & 1.04090665_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.20679413_wp, 1.01528947_wp, 0.27374694_wp, 1.13101163_wp, & 1.24496642_wp, 1.22853764_wp, 1.17172086_wp, 0.96700342_wp, 0.82371044_wp, & 0.64251626_wp, 0.99215602_wp, 0.64849560_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_ch2cl2 = gbsa_parameter ( & 8.93000000_wp, & 84.93000000_wp, & 1.33000000_wp, & 1.69498578_wp, & 0.64722860_wp, & 2.22053836_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.78683499_wp, -0.23597474_wp, -6.62244558_wp, -16.97012388_wp, -3.08679063_wp, & -2.67781769_wp, -4.56775937_wp, -3.12899250_wp, -0.21103151_wp, -0.28099249_wp, & -5.37882562_wp, -3.29689548_wp, -2.55999892_wp, 0.04471285_wp, -2.68702817_wp, & -3.05061848_wp, -1.88690120_wp, -1.70386142_wp, -4.73893031_wp, -7.59711327_wp, & -6.48577943_wp, -4.87448438_wp, -4.49365156_wp, -0.40576308_wp, -1.37070332_wp, & -0.86691727_wp, 24.07715531_wp, -1.43376705_wp, -3.10990508_wp, -3.94008117_wp, & -3.21757011_wp, -2.17061500_wp, -2.50090754_wp, -2.16465470_wp, -2.40125053_wp, & -1.50713622_wp, -4.18825440_wp, -9.30262069_wp, -8.20842791_wp, -1.89641767_wp, & -4.84325201_wp, -3.74158948_wp, 9.60609928_wp, 0.03841037_wp, 1.44370005_wp, & -2.84899598_wp, -2.81990221_wp, -3.70607143_wp, -3.83557292_wp, -1.85391568_wp, & -2.41750101_wp, -2.44357076_wp, -3.14943989_wp, -0.93826879_wp, -4.32639144_wp, & -6.86353005_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.97866147_wp, -4.62065982_wp, -1.18745002_wp, 3.36993629_wp, & 1.25879467_wp, 0.03269629_wp, -1.52826602_wp, -1.50887230_wp, -2.31561060_wp, & -2.28802116_wp, -1.63132201_wp, -2.47256809_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.86922772_wp, 0.30000000_wp, 0.08277052_wp, 1.02192055_wp, & 0.90904246_wp, 0.86728687_wp, 0.87898204_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 0.87003585_wp, 0.93410747_wp, 0.79799443_wp, & 1.06959294_wp, 0.99585448_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.98035627_wp, 1.15271025_wp, 1.08596115_wp, 1.13911632_wp, 1.17327801_wp, & 1.20206368_wp, 1.13321382_wp, 1.49193252_wp, 0.30000000_wp, 0.30000000_wp, & 0.74228815_wp, 0.77955568_wp, 0.80571508_wp, 1.05141501_wp, 1.55341009_wp, & 0.44409128_wp, 0.30000000_wp, 0.30000000_wp, 0.17039465_wp, 0.30000000_wp, & 1.28404004_wp, 1.10783657_wp, 1.40768875_wp, 1.35092833_wp, 0.96105394_wp, & 1.48368024_wp, 0.30000000_wp, 0.91456020_wp, 0.88063334_wp, 0.53041536_wp, & 1.02399360_wp, 0.89339744_wp, 1.35353074_wp, 1.25445071_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.13804978_wp, 1.18046862_wp, 1.02413333_wp, 1.18339837_wp, & 1.24754605_wp, 0.96676043_wp, 1.32830769_wp, 0.80000000_wp, 0.94850780_wp, & 0.80000000_wp, 0.86176751_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_chcl3.fh000066400000000000000000000377311465000664200174540ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_chcl3 = gbsa_parameter ( & 4.81000000_wp, & 119.38000000_wp, & 1.49000000_wp, & 1.49841363_wp, & 0.57029588_wp, & 1.81340998_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.27463659_wp, -0.39918916_wp, -4.35761612_wp, -11.02930731_wp, -2.82022156_wp, & -2.71193714_wp, -0.55630691_wp, 1.82626850_wp, 1.24843817_wp, -0.42649928_wp, & -5.62463786_wp, -1.31726393_wp, -2.35594923_wp, -0.69284388_wp, -3.31392302_wp, & -3.02092139_wp, -1.98335311_wp, -1.33884944_wp, -2.44786705_wp, -0.59935221_wp, & -5.31492587_wp, -2.20263983_wp, -5.45421204_wp, -3.17341084_wp, -2.45156102_wp, & -1.13842229_wp, -6.17390060_wp, -1.42694564_wp, -2.15135792_wp, -2.20738066_wp, & -2.44694263_wp, -2.34870979_wp, -2.37890823_wp, -1.39727148_wp, -2.13180988_wp, & -1.50187701_wp, -1.93026335_wp, -2.24421001_wp, -6.42889593_wp, -0.24381935_wp, & -4.66662688_wp, -2.28543446_wp, -3.92096351_wp, -2.21066898_wp, -3.63327137_wp, & -1.72273738_wp, -2.38332510_wp, -1.72443846_wp, -2.41028874_wp, -1.94271671_wp, & -1.45599155_wp, -2.29878306_wp, -2.98470401_wp, -1.16737231_wp, -0.71104904_wp, & -0.16472062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.26072944_wp, -5.01913342_wp, -1.41006655_wp, -4.46088393_wp, & -1.21496874_wp, -3.15096373_wp, -1.31495436_wp, -1.67104118_wp, -1.49106045_wp, & -1.35087941_wp, -1.04580405_wp, -1.01233149_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.69678596_wp, 2.00750187_wp, 1.00481867_wp, 0.30000000_wp, 0.84879465_wp, & 0.69073812_wp, 0.30000000_wp, 0.58808956_wp, 0.55002343_wp, 1.83594082_wp, & 0.60112303_wp, 0.56654483_wp, 0.44937919_wp, 0.90402485_wp, 0.82733481_wp, & 0.72733880_wp, 1.05807768_wp, 1.35379827_wp, 1.20608278_wp, 0.30000000_wp, & 1.02311075_wp, 1.06996218_wp, 1.22396497_wp, 1.34196639_wp, 1.00390068_wp, & 1.12223190_wp, 0.30000000_wp, 1.11226136_wp, 0.78325275_wp, 0.30000000_wp, & 0.74129737_wp, 0.81647359_wp, 0.66168300_wp, 0.55712906_wp, 0.30000000_wp, & 1.24637409_wp, 1.06104837_wp, 1.25921888_wp, 1.07753846_wp, 1.33233387_wp, & 1.27052051_wp, 0.90302642_wp, 1.19085747_wp, 1.03127834_wp, 0.88247477_wp, & 1.21415833_wp, 0.92499980_wp, 1.74218982_wp, 0.72691432_wp, 0.63751113_wp, & 0.30000000_wp, 0.31378000_wp, 0.30000000_wp, 0.55045705_wp, 1.11366273_wp, & 0.55722029_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.09297339_wp, 1.13145314_wp, 1.02126490_wp, 1.24961053_wp, & 1.12226099_wp, 1.11953985_wp, 1.17484587_wp, 1.28553469_wp, 0.73334121_wp, & 0.99091699_wp, 0.92022599_wp, 1.13107676_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_chcl3 = gbsa_parameter ( & 4.81000000_wp, & 119.38000000_wp, & 1.49000000_wp, & 1.32742806_wp, & 0.75620958_wp, & 2.44165144_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.45124803_wp, -0.34288175_wp, -4.90550620_wp, -12.24883340_wp, -2.97051057_wp, & -2.46046595_wp, -3.20499136_wp, -0.79186459_wp, 0.18544629_wp, -0.38955820_wp, & -3.76356128_wp, -2.68971807_wp, -2.31501600_wp, 0.13149009_wp, -2.76183333_wp, & -2.49678227_wp, -1.77429756_wp, -1.43838426_wp, -2.82408642_wp, -6.95175503_wp, & -5.70468363_wp, -2.84574964_wp, -5.28512286_wp, -1.26239123_wp, -2.26516813_wp, & -1.48532205_wp, 4.85394490_wp, -1.19463251_wp, -2.42708314_wp, -3.41088828_wp, & -3.26901849_wp, -2.44120314_wp, -2.63812244_wp, -1.74626228_wp, -2.13180988_wp, & -1.49256064_wp, -3.38516728_wp, -8.81329234_wp, -7.93257249_wp, 1.70913687_wp, & -7.18032181_wp, -1.31323641_wp, -2.28930032_wp, -3.58478095_wp, -2.49391434_wp, & -1.99369134_wp, -2.58226479_wp, 1.00000000_wp, -3.46355219_wp, -1.99680141_wp, & -2.30696505_wp, -2.44521966_wp, -2.98470401_wp, -1.09297370_wp, -4.50182510_wp, & -6.75767347_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.76894995_wp, -4.84348395_wp, 4.48381165_wp, -2.31673205_wp, & -2.11643302_wp, -3.30136147_wp, -1.21261417_wp, -1.37980608_wp, -2.39587135_wp, & -1.82204248_wp, -1.19017725_wp, -1.08346722_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.54425653_wp, 0.30000000_wp, 0.68352647_wp, 0.30024907_wp, 0.87131168_wp, & 0.44274116_wp, 0.91118733_wp, 1.02990206_wp, 0.87224972_wp, 1.36064412_wp, & 0.04523267_wp, 1.01826727_wp, 0.80291179_wp, 0.91994934_wp, 0.27703877_wp, & 0.79671366_wp, 1.12191178_wp, 1.06327945_wp, 0.30000000_wp, 0.30000000_wp, & 1.05134616_wp, 1.02524534_wp, 1.15488259_wp, 1.15659192_wp, 1.15582331_wp, & 1.35956403_wp, 1.02994976_wp, 0.89578087_wp, 1.07980658_wp, 1.18018780_wp, & 1.15034660_wp, 0.80126086_wp, 1.06719436_wp, 0.97305695_wp, 0.30000000_wp, & 1.17576974_wp, 0.30000000_wp, 1.26859525_wp, 0.91060526_wp, 0.30000000_wp, & 1.26737715_wp, 0.88598699_wp, 1.28128367_wp, 1.41019625_wp, 1.24068510_wp, & 1.22207835_wp, 1.05317124_wp, 0.30000000_wp, 0.78929937_wp, 0.30000000_wp, & 0.54876707_wp, 0.85496180_wp, 0.30000000_wp, 0.90436962_wp, 1.11376639_wp, & 1.08812332_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.22592678_wp, 1.08931843_wp, 0.62355860_wp, 1.25551232_wp, & 1.28912417_wp, 1.37088359_wp, 1.21255461_wp, 1.05341027_wp, 0.74644294_wp, & 0.54998313_wp, 0.76413109_wp, 1.12560117_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_chcl3 = gbsa_parameter ( & 4.81000000_wp, & 119.38000000_wp, & 1.49000000_wp, & 1.60257303_wp, & 0.60227552_wp, & 2.11015667_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.72530479_wp, -0.39918916_wp, -4.35761612_wp, -11.02930731_wp, -2.82022156_wp, & -2.58431486_wp, -3.91690401_wp, -1.65871667_wp, 0.20927452_wp, -0.42649928_wp, & -5.62463786_wp, -1.31726393_wp, -2.35594923_wp, -0.69284388_wp, -2.75556277_wp, & -3.07811170_wp, -1.90481450_wp, -1.33884944_wp, -2.44786705_wp, -0.59935221_wp, & -5.31492587_wp, -2.20263983_wp, -5.45421204_wp, -3.17341084_wp, -2.45156102_wp, & -1.13842229_wp, -6.17390060_wp, -1.42694564_wp, -2.15135792_wp, -2.20738066_wp, & -2.44694263_wp, -2.34870979_wp, -2.37890823_wp, -1.39727148_wp, -2.13180988_wp, & -1.50187701_wp, -1.93026335_wp, -2.24421001_wp, -6.42889593_wp, -0.24381935_wp, & -4.66662688_wp, -2.28543446_wp, -3.92096351_wp, -2.21066898_wp, -3.63327137_wp, & -1.72273738_wp, -2.38332510_wp, -1.72443846_wp, -2.41028874_wp, -1.94271671_wp, & -1.45599155_wp, -2.29878306_wp, -2.98470401_wp, -1.16737231_wp, -0.71104904_wp, & -0.16472062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.26072944_wp, -5.01913342_wp, -1.41006655_wp, -4.46088393_wp, & -1.21496874_wp, -3.15096373_wp, -1.31495436_wp, -1.67104118_wp, -1.49106045_wp, & -1.35087941_wp, -1.04580405_wp, -1.01233149_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 2.00750187_wp, 1.00481867_wp, 0.30000000_wp, 0.84879465_wp, & 0.80580100_wp, 0.23441800_wp, 0.30000000_wp, 0.30000000_wp, 1.83594082_wp, & 0.60112303_wp, 0.56654483_wp, 0.44937919_wp, 0.90402485_wp, 0.60927617_wp, & 1.07061779_wp, 1.07062491_wp, 1.35379827_wp, 1.20608278_wp, 0.30000000_wp, & 1.02311075_wp, 1.06996218_wp, 1.22396497_wp, 1.34196639_wp, 1.00390068_wp, & 1.12223190_wp, 0.30000000_wp, 1.11226136_wp, 0.78325275_wp, 0.30000000_wp, & 0.74129737_wp, 0.81647359_wp, 0.66168300_wp, 0.55712906_wp, 0.30000000_wp, & 1.24637409_wp, 1.06104837_wp, 1.25921888_wp, 1.07753846_wp, 1.33233387_wp, & 1.27052051_wp, 0.90302642_wp, 1.19085747_wp, 1.03127834_wp, 0.88247477_wp, & 1.21415833_wp, 0.92499980_wp, 1.74218982_wp, 0.72691432_wp, 0.63751113_wp, & 0.30000000_wp, 0.31378000_wp, 0.30000000_wp, 0.55045705_wp, 1.11366273_wp, & 0.55722029_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.09297339_wp, 1.13145314_wp, 1.02126490_wp, 1.24961053_wp, & 1.12226099_wp, 1.11953985_wp, 1.17484587_wp, 1.28553469_wp, 0.73334121_wp, & 0.99091699_wp, 0.92022599_wp, 1.13107676_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_cs2.fh000066400000000000000000000377231465000664200171500ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_cs2 = gbsa_parameter ( & 2.64000000_wp, & 76.14000000_wp, & 1.26000000_wp, & 1.34030285_wp, & 0.49258940_wp, & 3.45337870_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.67525444_wp, -0.20115953_wp, -4.94422465_wp, -11.02884460_wp, -3.23913820_wp, & -3.46119496_wp, -1.52680667_wp, -0.73973120_wp, -1.35383309_wp, -0.24699289_wp, & -2.33948778_wp, -2.61190081_wp, -2.23404302_wp, 0.65718705_wp, -3.05759722_wp, & -3.12907164_wp, -2.82316028_wp, -1.28473477_wp, -2.73168761_wp, -2.63632255_wp, & -3.16877355_wp, -1.39796916_wp, 2.00294908_wp, 2.87721922_wp, 0.99358152_wp, & -1.91617655_wp, 1.18402722_wp, -3.54669191_wp, -2.06401992_wp, -2.48837478_wp, & -2.61848361_wp, -2.54498279_wp, -2.64678764_wp, -2.11587301_wp, -3.34547654_wp, & -1.31441869_wp, -2.00275376_wp, -3.04588406_wp, -5.57003905_wp, 2.79630436_wp, & 0.63493117_wp, 7.54992795_wp, 8.62383132_wp, 0.43604111_wp, 0.47036059_wp, & -2.54745402_wp, -2.05995914_wp, -1.22623013_wp, -2.71314683_wp, -1.65635533_wp, & -2.28895386_wp, -2.32249237_wp, -3.48033808_wp, -0.78296411_wp, -0.51596544_wp, & -2.30113446_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 1.49996359_wp, -0.60285989_wp, 7.16035905_wp, 5.82116995_wp, & 0.05021499_wp, -1.00923443_wp, -1.24380514_wp, -1.34818931_wp, -0.03454169_wp, & -1.54073159_wp, -0.66580368_wp, -0.80101428_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.97729286_wp, 1.81281001_wp, 1.01159683_wp, 0.66945082_wp, 0.90435622_wp, & 0.90383424_wp, 0.72599223_wp, 1.08794545_wp, 0.76493923_wp, 0.30000000_wp, & 0.47699734_wp, 0.30000000_wp, 0.90109864_wp, 0.95238120_wp, 0.64169759_wp, & 0.75153700_wp, 0.92855124_wp, 1.70105141_wp, 0.91079891_wp, 0.30000000_wp, & 0.93866362_wp, 1.04942980_wp, 0.91927774_wp, 0.94214505_wp, 1.01996629_wp, & 0.98689513_wp, 1.14802202_wp, 1.25281511_wp, 0.70780512_wp, 0.41728426_wp, & 0.72558643_wp, 0.88937300_wp, 1.09712706_wp, 1.10642519_wp, 1.04953233_wp, & 1.52379453_wp, 0.27298941_wp, 0.30000000_wp, 0.90701663_wp, 1.06097102_wp, & 0.90122500_wp, 0.25406887_wp, 1.04102283_wp, 1.09929689_wp, 1.04144645_wp, & 0.94924970_wp, 0.92278679_wp, 0.89767403_wp, 0.81785467_wp, 0.86943580_wp, & 0.99427815_wp, 0.93341318_wp, 1.04004997_wp, 1.14472560_wp, 0.95203399_wp, & 0.72491045_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.42665839_wp, 0.84884090_wp, 0.39623296_wp, 0.71180828_wp, & 1.30877329_wp, 1.06979714_wp, 0.99009052_wp, 0.93489104_wp, 1.12371554_wp, & 0.87713787_wp, 0.98794556_wp, 1.09506665_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_cs2 = gbsa_parameter ( & 2.64000000_wp, & 76.14000000_wp, & 1.26000000_wp, & 1.35477845_wp, & 0.57997496_wp, & 3.12529087_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.67630824_wp, -0.18644409_wp, -4.08142241_wp, -11.58201744_wp, -2.90130414_wp, & -3.36892881_wp, -2.78632521_wp, -1.63610693_wp, -1.49297157_wp, -0.24699289_wp, & -2.71615343_wp, -2.42746739_wp, -2.04324889_wp, 0.65718705_wp, -2.75409442_wp, & -2.71058465_wp, -2.61131358_wp, -1.16644278_wp, -2.13314591_wp, -2.63632255_wp, & -3.16877355_wp, -1.39796916_wp, -2.75518562_wp, -0.44225905_wp, -0.69011451_wp, & -0.10776830_wp, -4.16810114_wp, -1.91968646_wp, -1.96185727_wp, -2.88161963_wp, & -2.71223036_wp, -2.11892755_wp, -2.42274714_wp, -1.82161043_wp, -3.22845209_wp, & -1.22681052_wp, -2.34829452_wp, -3.04588406_wp, -5.57003905_wp, 1.40101560_wp, & -2.40146173_wp, -1.00476201_wp, 1.88708763_wp, -1.51182430_wp, -1.75652430_wp, & -1.54489737_wp, -2.34681469_wp, -2.26824929_wp, -2.62671852_wp, -1.58167271_wp, & -2.08854809_wp, -2.25711606_wp, -3.27762061_wp, -0.81986677_wp, -2.34291712_wp, & -2.98284235_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.80591619_wp, -1.84572202_wp, 2.39890896_wp, -0.17262619_wp, & -0.91545732_wp, -2.33520652_wp, -1.13222036_wp, -1.29972175_wp, -1.31761075_wp, & -1.53817638_wp, -0.89984085_wp, -0.85591904_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.67101392_wp, 1.83162475_wp, 0.74845704_wp, 0.81714736_wp, 0.91247423_wp, & 0.89039802_wp, 0.34641431_wp, 1.00584787_wp, 0.81852179_wp, 0.30000000_wp, & 0.30000000_wp, 0.98259438_wp, 0.76203165_wp, 0.95238120_wp, 0.64489838_wp, & 0.67618683_wp, 0.91744526_wp, 1.31005168_wp, 0.59274765_wp, 0.30000000_wp, & 0.93866362_wp, 1.04942980_wp, 1.15552558_wp, 1.19633812_wp, 1.09018770_wp, & 1.33937956_wp, 1.29141196_wp, 0.97055753_wp, 0.88131074_wp, 1.16378129_wp, & 0.95344329_wp, 0.86373088_wp, 1.07656363_wp, 1.25642469_wp, 0.30000000_wp, & 1.22913065_wp, 0.30000000_wp, 0.30000000_wp, 0.90701663_wp, 0.04955879_wp, & 1.08947296_wp, 0.98903611_wp, 1.52634108_wp, 1.33495934_wp, 1.26075308_wp, & 1.25921485_wp, 1.28794815_wp, 1.08985190_wp, 0.90115381_wp, 0.67061995_wp, & 1.08462735_wp, 0.74799904_wp, 0.30000000_wp, 0.84506316_wp, 0.68945810_wp, & 1.08066679_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.10139934_wp, 0.91376504_wp, 0.82801025_wp, 1.22830578_wp, & 1.24664000_wp, 1.23171074_wp, 1.19796332_wp, 1.20890185_wp, 1.29655080_wp, & 0.83370444_wp, 1.00609132_wp, 1.11767725_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_cs2 = gbsa_parameter ( & 2.64000000_wp, & 76.14000000_wp, & 1.26000000_wp, & 1.28529036_wp, & 0.66233666_wp, & 2.83261818_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.57133787_wp, -0.18818132_wp, -4.27399140_wp, -11.89110175_wp, -2.78444967_wp, & -3.31527360_wp, -2.34361961_wp, -1.40948343_wp, -0.83472412_wp, -0.22030819_wp, & -3.34186043_wp, -2.65476083_wp, -2.19088577_wp, 0.27200854_wp, -2.23183416_wp, & -2.73225997_wp, -2.36423835_wp, -1.37335003_wp, -3.07651114_wp, -2.50307453_wp, & -1.85412723_wp, -4.13534210_wp, -0.78970747_wp, -0.94353243_wp, -0.01270394_wp, & 0.01489415_wp, 6.94667087_wp, -1.09139551_wp, -2.39628503_wp, -2.92394813_wp, & -2.57579582_wp, -1.99529701_wp, -2.30278081_wp, -1.64492692_wp, -2.90694747_wp, & -1.26304742_wp, -1.73800411_wp, -3.81701474_wp, -2.88611811_wp, -0.79243807_wp, & -0.95546253_wp, -1.90118943_wp, 7.95792737_wp, 1.00717028_wp, 1.75058108_wp, & -2.06051073_wp, -2.19385776_wp, -2.76880088_wp, -2.67678579_wp, -1.56422065_wp, & -2.13100505_wp, -2.04149633_wp, -2.92473091_wp, -0.87562888_wp, -2.41168499_wp, & -3.06798650_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.09184744_wp, -1.57869337_wp, -1.29760603_wp, 1.59013689_wp, & 1.37837939_wp, -0.44952853_wp, -1.08362049_wp, -1.07339334_wp, -1.25515222_wp, & -1.67642483_wp, -1.03854438_wp, -1.76294740_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 1.10450929_wp, 1.91900254_wp, 0.97424640_wp, 0.30000000_wp, 1.01839937_wp, & 0.92677912_wp, 0.30000000_wp, 1.00627236_wp, 0.47497565_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 0.92262729_wp, 0.80962545_wp, 0.30000000_wp, & 0.91796613_wp, 1.36132185_wp, 0.30000000_wp, 0.30000000_wp, 1.68907428_wp, & 0.34408436_wp, 1.08280011_wp, 0.87327343_wp, 1.22471770_wp, 1.30898314_wp, & 1.33097318_wp, 1.35697900_wp, 1.55050615_wp, 0.17850409_wp, 0.30000000_wp, & 0.81813788_wp, 0.76005980_wp, 0.93603137_wp, 0.87805457_wp, 1.70519734_wp, & 1.13149940_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.76603421_wp, & 0.89981018_wp, 1.19740048_wp, 1.32377704_wp, 1.43539016_wp, 0.93626567_wp, & 1.56637407_wp, 0.82724515_wp, 0.12185225_wp, 0.84169392_wp, 0.75890916_wp, & 0.98430745_wp, 0.81962168_wp, 0.83656170_wp, 1.13739154_wp, 0.30000000_wp, & 0.29835577_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.12141150_wp, 0.87332184_wp, 1.15782950_wp, 1.18501620_wp, & 1.34968845_wp, 1.11416163_wp, 1.66121827_wp, 0.38001570_wp, 0.89093897_wp, & 0.80000000_wp, 1.18106367_wp, 1.13869794_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_dioxane.fh000066400000000000000000000377371465000664200201150ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_dioxane = gbsa_parameter ( & 2.20990000_wp, & 88.11000000_wp, & 1.03000000_wp, & 1.09345708_wp, & 0.50020089_wp, & 1.65053783_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.25692525_wp, -0.07988404_wp, -6.84231893_wp, -13.99854463_wp, -2.91393027_wp, & -2.46054907_wp, 0.85860913_wp, 2.83509847_wp, 1.18479198_wp, -0.10576048_wp, & -3.46118133_wp, -2.86558094_wp, -2.59574959_wp, 1.00019486_wp, -2.49948124_wp, & -2.36350124_wp, -1.99650894_wp, -0.88393692_wp, -3.37935418_wp, -5.14009725_wp, & -3.82643718_wp, -1.84498043_wp, -0.71552574_wp, 2.41960445_wp, -2.04284485_wp, & -6.48261067_wp, -10.07963841_wp, -3.64065034_wp, -2.51266782_wp, -2.86149613_wp, & 0.16395669_wp, -2.55443197_wp, -2.65238979_wp, -2.08910747_wp, -2.44250371_wp, & -1.00736956_wp, -2.53809723_wp, -5.98063844_wp, -7.79249444_wp, 8.69014683_wp, & 8.29356787_wp, 0.00000000_wp, 1.39423350_wp, -0.68627094_wp, -3.14912649_wp, & -2.82521531_wp, -2.20336415_wp, -1.08498698_wp, -3.69343000_wp, -1.65864648_wp, & -1.99049613_wp, -2.27901261_wp, -2.92707560_wp, -0.69897712_wp, -2.73016449_wp, & -4.67732158_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 4.36756063_wp, 7.51082774_wp, 14.59832232_wp, 11.85856020_wp, & -1.48402765_wp, -3.12253863_wp, -0.80530444_wp, -1.32710332_wp, -0.71657742_wp, & -1.48527680_wp, -0.70402418_wp, -0.11875435_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 1.00574070_wp, 1.55306025_wp, 1.04621550_wp, 0.64379699_wp, 0.85469064_wp, & 0.64996343_wp, 0.30000000_wp, 0.30000000_wp, 0.89070229_wp, 0.86796436_wp, & 0.30000000_wp, 0.29228712_wp, 1.01456146_wp, 0.90780637_wp, 0.56835652_wp, & 0.30000000_wp, 0.96616640_wp, 1.25483263_wp, 0.89428591_wp, 0.30000000_wp, & 1.05628751_wp, 1.08591184_wp, 1.15734098_wp, 1.16377059_wp, 1.39361442_wp, & 1.23694826_wp, 0.95877392_wp, 1.11313626_wp, 1.22157014_wp, 0.30000000_wp, & 0.32316559_wp, 1.01360105_wp, 0.47398202_wp, 1.00661266_wp, 0.93454056_wp, & 1.60025003_wp, 0.44665119_wp, 0.30000000_wp, 1.24646806_wp, 0.90215136_wp, & 1.17500460_wp, 1.00000000_wp, 1.37304827_wp, 1.22183846_wp, 1.08348633_wp, & 1.15382853_wp, 1.10114136_wp, 1.03891431_wp, 0.94348615_wp, 0.82550379_wp, & 0.94655564_wp, 0.94847411_wp, 0.83414398_wp, 1.35352141_wp, 1.11637767_wp, & 0.58639105_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 0.82654991_wp, 1.03383494_wp, 0.89512593_wp, 0.88673930_wp, & 1.16360462_wp, 1.08590154_wp, 0.76430980_wp, 1.15404730_wp, 1.04217856_wp, & 0.84859081_wp, 1.02880140_wp, 0.97748687_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 1.71618195_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_dioxane = gbsa_parameter ( & 2.20990000_wp, & 88.11000000_wp, & 1.03000000_wp, & 1.08594401_wp, & 1.00107567_wp, & 1.73889651_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.30290774_wp, -0.11747889_wp, -5.21763288_wp, -12.06254155_wp, -2.26649580_wp, & -2.32061003_wp, -2.10913167_wp, 0.41984122_wp, 0.11160374_wp, -0.16720505_wp, & -3.15925017_wp, -2.35890206_wp, -1.78234075_wp, 1.00019486_wp, -1.50992486_wp, & -1.55783018_wp, -1.41889343_wp, -0.90873964_wp, -2.45741294_wp, -5.14009725_wp, & -3.82643718_wp, -1.84498043_wp, -5.65375333_wp, -1.93935987_wp, -1.34357575_wp, & 1.26875485_wp, -10.07963841_wp, -1.37816150_wp, -1.64650261_wp, -3.08213950_wp, & -2.70966327_wp, -1.47471128_wp, -1.95292540_wp, -1.11231973_wp, -1.78670355_wp, & -0.91293395_wp, -2.65076547_wp, -5.98063844_wp, -7.79249444_wp, 3.08009398_wp, & -4.64823076_wp, -0.37879616_wp, 0.04905680_wp, -3.37456181_wp, -2.38573910_wp, & -1.97354440_wp, -2.08001446_wp, -1.63445987_wp, -2.78036246_wp, -1.37470577_wp, & -1.44947390_wp, -1.90241170_wp, -2.14102405_wp, -0.95822732_wp, -3.09207921_wp, & -5.17995903_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.40509807_wp, -2.74316309_wp, 5.47707232_wp, -3.93096056_wp, & -0.96010077_wp, -1.99348798_wp, -0.65434419_wp, -0.92143731_wp, -2.71423264_wp, & -1.27668848_wp, -0.82650501_wp, -0.31800653_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.99501947_wp, 0.54939611_wp, 0.84749233_wp, 0.08192417_wp, 0.92829185_wp, & 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.02157731_wp, 0.30000000_wp, & 0.50727977_wp, 0.66635680_wp, 1.06317195_wp, 0.90780637_wp, 0.30000000_wp, & 0.86175540_wp, 0.93435708_wp, 1.39628743_wp, 0.75104383_wp, 0.30000000_wp, & 1.05628751_wp, 1.08591184_wp, 1.13615426_wp, 0.94969656_wp, 1.19054921_wp, & 1.38854191_wp, 0.95877392_wp, 1.16632036_wp, 1.04862692_wp, 0.30000000_wp, & 0.98417023_wp, 0.78173613_wp, 0.59487457_wp, 0.80927909_wp, 0.84402819_wp, & 1.43968875_wp, 0.30000000_wp, 0.30000000_wp, 1.24646806_wp, 0.91395622_wp, & 1.10166853_wp, 0.53876725_wp, 0.63549151_wp, 1.50683885_wp, 1.22017940_wp, & 1.10791748_wp, 1.13222922_wp, 0.61488695_wp, 0.83615148_wp, 0.48577020_wp, & 0.53599960_wp, 0.61714433_wp, 0.62668099_wp, 1.15581020_wp, 0.99978295_wp, & 0.89248506_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 0.30000000_wp, 1.09239868_wp, 0.85801984_wp, 1.22312847_wp, & 0.85940608_wp, 0.93453487_wp, 0.58858953_wp, 1.12905516_wp, 0.81905399_wp, & 0.62548456_wp, 1.03207940_wp, 0.86738337_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 5.79628587_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_dioxane = gbsa_parameter ( & 2.20990000_wp, & 88.11000000_wp, & 1.03000000_wp, & 1.12169132_wp, & 1.30529673_wp, & 2.37741526_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.09832301_wp, -0.17573885_wp, -5.43385372_wp, -12.34481143_wp, -2.13608325_wp, & -2.12322960_wp, -1.43470338_wp, 0.31315212_wp, 0.13974997_wp, -0.26141448_wp, & -4.16303049_wp, -2.40563630_wp, -2.03849681_wp, -0.52376286_wp, -1.40034416_wp, & -1.79374651_wp, -1.45500134_wp, -1.33003000_wp, -3.48810198_wp, -5.25459105_wp, & -5.57799712_wp, -6.85453726_wp, -6.14449358_wp, -6.08112482_wp, 1.12286665_wp, & -3.77230101_wp, 0.00000000_wp, -2.58132278_wp, -2.17970624_wp, -3.10269233_wp, & -2.63899778_wp, -1.75072800_wp, -1.83879609_wp, -1.51537526_wp, -1.90065220_wp, & -1.12277794_wp, -3.21389317_wp, -6.88015873_wp, -1.41738038_wp, -2.83935169_wp, & -4.07199379_wp, -1.83392992_wp, -1.03674513_wp, -0.33622177_wp, -1.42892693_wp, & -1.88770900_wp, -1.89963862_wp, -2.84015813_wp, -2.92298435_wp, -1.29072318_wp, & -1.56788497_wp, -1.94127588_wp, -2.06423483_wp, -1.15495429_wp, -3.15689906_wp, & -5.28875372_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.19654967_wp, -3.92886985_wp, 7.84784326_wp, -1.53772818_wp, & -0.89406013_wp, -1.85431925_wp, -0.93125962_wp, -1.15362893_wp, -2.34162239_wp, & -1.53217451_wp, -1.26074923_wp, -1.81255051_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 1.01042959_wp, 0.99143509_wp, 0.91004705_wp, 1.32314755_wp, 0.89688010_wp, & 0.28854537_wp, 0.30000000_wp, 0.30000000_wp, 0.98423211_wp, 0.30000000_wp, & 0.30000000_wp, 1.20391343_wp, 1.06449921_wp, 0.89905207_wp, 0.30000000_wp, & 0.67040787_wp, 1.41451645_wp, 1.03972945_wp, 0.30000000_wp, 1.55510388_wp, & 1.03827959_wp, 1.12544963_wp, 1.32248999_wp, 1.63521161_wp, 1.90053582_wp, & 1.94257575_wp, 1.00000000_wp, 1.48860163_wp, 1.26303630_wp, 0.30000000_wp, & 0.93356896_wp, 0.71958749_wp, 0.67265189_wp, 0.83250136_wp, 1.74345999_wp, & 1.33628214_wp, 0.30000000_wp, 0.30000000_wp, 1.06301677_wp, 1.13387587_wp, & 1.49649675_wp, 1.75228841_wp, 1.72476168_wp, 0.30000000_wp, 1.24487741_wp, & 0.30000000_wp, 1.38526583_wp, 0.30000000_wp, 0.72869925_wp, 0.03883692_wp, & 0.30000000_wp, 0.96981244_wp, 1.01619215_wp, 1.24659007_wp, 0.30000000_wp, & 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 0.80000000_wp, 1.40890544_wp, 1.65425268_wp, 1.36808355_wp, & 1.69371743_wp, 1.44978347_wp, 0.80000000_wp, 1.23936937_wp, 0.80000000_wp, & 0.80000000_wp, 0.02836955_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 6.27081582_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_dmf.fh000066400000000000000000000377231465000664200172270ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_dmf = gbsa_parameter ( & 37.00000000_wp, & 73.10000000_wp, & 0.95000000_wp, & 1.88469616_wp, & 1.51038586_wp, & 4.97937067_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.31395442_wp, -0.36761885_wp, 0.00000000_wp, -12.98855536_wp, -2.37754003_wp, & -2.44005059_wp, -1.86086392_wp, -1.37292653_wp, -0.90525560_wp, -0.39745607_wp, & -3.68530373_wp, -2.87776044_wp, -2.15058795_wp, 0.20458102_wp, -2.22484822_wp, & -2.36623766_wp, -1.83873457_wp, -1.46229545_wp, -3.68543746_wp, -6.29423117_wp, & -5.81709631_wp, -4.47956803_wp, -4.62605504_wp, -4.61765600_wp, -3.13110729_wp, & -4.46435824_wp, 6.73414244_wp, -3.03871707_wp, -2.42103095_wp, -3.30650998_wp, & -2.72610721_wp, -2.06519150_wp, -2.29327547_wp, -2.17607699_wp, -2.25427308_wp, & -1.36058687_wp, -3.29391920_wp, 13.81224358_wp, -8.15841847_wp, -1.29768115_wp, & -4.49216661_wp, -1.96814865_wp, -0.15487296_wp, -3.07439938_wp, -1.78045280_wp, & -2.42774207_wp, -2.03220384_wp, -2.45420192_wp, -3.37214249_wp, -1.75792704_wp, & -1.90465793_wp, -2.14680413_wp, -2.54639142_wp, -1.28246992_wp, -4.32768786_wp, & -5.04107845_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.39513547_wp, -3.99792449_wp, 1.26445088_wp, -0.02495375_wp, & -1.43146552_wp, -2.00470428_wp, -1.17299511_wp, -1.48481069_wp, -1.83462935_wp, & -2.11190558_wp, -1.21439824_wp, -1.26344660_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 0.89502490_wp, 0.30000000_wp, 1.04738589_wp, 0.85485592_wp, & 0.81694003_wp, 0.30000000_wp, 0.30000000_wp, 0.61833925_wp, 0.30000000_wp, & 0.15554155_wp, 0.30000000_wp, 0.98646269_wp, 0.87613172_wp, 0.82917922_wp, & 0.65692360_wp, 0.84742623_wp, 0.30000000_wp, 0.67358983_wp, 0.30000000_wp, & 1.02960081_wp, 1.06755215_wp, 1.16391541_wp, 1.35728102_wp, 1.18369763_wp, & 1.49455138_wp, 1.01690208_wp, 0.95009537_wp, 0.79279160_wp, 0.30000000_wp, & 1.10948488_wp, 0.83905032_wp, 1.10741378_wp, 1.04147588_wp, 0.88279703_wp, & 0.30000000_wp, 0.30000000_wp, 1.50907927_wp, 1.24805370_wp, 1.07439813_wp, & 1.12737236_wp, 0.32911191_wp, 1.26664516_wp, 1.44030494_wp, 1.08682869_wp, & 0.76369514_wp, 0.75755055_wp, 0.30000000_wp, 0.87787044_wp, 0.85097356_wp, & 1.04814919_wp, 0.61154062_wp, 1.57154356_wp, 0.97472580_wp, 0.97335825_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.06431135_wp, 1.11616083_wp, 0.48218167_wp, 0.74368840_wp, & 1.42594876_wp, 1.08886103_wp, 0.43283952_wp, 0.94682639_wp, 0.94841474_wp, & 0.85404542_wp, 0.88085180_wp, 0.36208457_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 4.65878062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_dmf = gbsa_parameter ( & 37.00000000_wp, & 73.10000000_wp, & 0.95000000_wp, & 1.85402904_wp, & 1.28494293_wp, & 3.77045120_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.48208914_wp, -0.28924933_wp, -6.08890005_wp, -13.56322009_wp, -2.36024155_wp, & -2.51386998_wp, -3.06520025_wp, -2.46380756_wp, -0.91151625_wp, -0.32645958_wp, & -3.89741810_wp, -2.69211933_wp, -1.97835397_wp, 0.20458102_wp, -2.03561547_wp, & -2.18873123_wp, -1.62204391_wp, -1.25679804_wp, -3.49876406_wp, -6.29423117_wp, & -5.81709631_wp, -4.47956803_wp, -4.64094542_wp, -3.65813236_wp, -1.89789079_wp, & 2.41669184_wp, 13.35689270_wp, -1.79029475_wp, -1.92742742_wp, -3.66031801_wp, & -2.72610721_wp, -1.79015528_wp, -2.21054855_wp, -1.73401472_wp, -2.27602615_wp, & -1.26418738_wp, -3.21304702_wp, -7.22048375_wp, -8.15841847_wp, -0.87578501_wp, & -4.16517801_wp, -4.36451780_wp, 2.69328761_wp, -2.85560707_wp, -1.26368814_wp, & -2.04573691_wp, -2.23767811_wp, -3.06188154_wp, -3.10002805_wp, -1.54588935_wp, & -1.85028119_wp, -2.08450522_wp, -2.87721546_wp, -1.18600787_wp, -3.30211598_wp, & -6.03310028_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.90152918_wp, -3.32546395_wp, 2.93771818_wp, 0.85423436_wp, & -0.69768791_wp, -1.77911712_wp, -0.92456925_wp, -1.24218444_wp, -2.73624618_wp, & -2.11592322_wp, -1.30882885_wp, -1.40473043_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.11740044_wp, 0.30000000_wp, 0.79377214_wp, 0.79128875_wp, & 0.84746424_wp, 0.30000000_wp, 0.30000000_wp, 0.73272246_wp, 0.30000000_wp, & 0.30000000_wp, 1.09781017_wp, 0.68104256_wp, 0.87613172_wp, 0.71094960_wp, & 0.97250194_wp, 0.69149551_wp, 0.30000000_wp, 0.81267529_wp, 0.30000000_wp, & 1.02960081_wp, 1.06755215_wp, 1.19817888_wp, 1.37244147_wp, 1.13028964_wp, & 1.42931164_wp, 0.74089201_wp, 0.87324519_wp, 0.48264953_wp, 0.30000000_wp, & 1.10948488_wp, 0.84166902_wp, 0.94321119_wp, 1.20887165_wp, 0.62809355_wp, & 1.20375255_wp, 0.30000000_wp, 0.30000000_wp, 1.24805370_wp, 0.78521635_wp, & 1.21838310_wp, 1.31736493_wp, 1.29076324_wp, 1.34483110_wp, 1.17454078_wp, & 0.44931579_wp, 0.95950423_wp, 0.00103496_wp, 0.86421402_wp, 0.62028336_wp, & 0.96766772_wp, 0.30000000_wp, 0.65792997_wp, 1.15170978_wp, 0.75961623_wp, & 0.96980166_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.30020823_wp, 1.06635336_wp, 1.12536532_wp, 1.04133374_wp, & 1.28582930_wp, 1.22444454_wp, 0.59366301_wp, 1.01406884_wp, 0.80000000_wp, & 0.85197539_wp, 0.86646859_wp, 0.55870388_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.61302606_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_dmf = gbsa_parameter ( & 37.00000000_wp, & 73.10000000_wp, & 0.95000000_wp, & 2.09073761_wp, & 1.18160938_wp, & 3.28590212_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.44921069_wp, -0.24750837_wp, -6.86650303_wp, -15.39128873_wp, -2.49011552_wp, & -2.51328802_wp, -3.18521566_wp, -3.09418687_wp, -0.35189233_wp, -0.31839721_wp, & -5.09407029_wp, -2.91945310_wp, -2.32780920_wp, -0.31140948_wp, -1.86823788_wp, & -2.31002023_wp, -1.70059108_wp, -1.63020806_wp, -4.15609989_wp, -6.21081915_wp, & -6.50385020_wp, -5.92088891_wp, -5.48393418_wp, -3.30572007_wp, -1.46122223_wp, & -2.58880444_wp, 17.30184293_wp, -2.16496327_wp, -2.67779116_wp, -3.94927509_wp, & -2.65938209_wp, -1.89171897_wp, -2.24887778_wp, -2.01373322_wp, -2.31418101_wp, & -1.35700110_wp, -3.68828485_wp, -8.67738156_wp, -8.57717716_wp, -3.21844938_wp, & -3.66552682_wp, -4.53162905_wp, 5.23642789_wp, -1.16295123_wp, -0.37563581_wp, & -2.88186216_wp, -2.33090141_wp, -3.45443563_wp, -3.49072250_wp, -1.63856308_wp, & -1.91186286_wp, -2.25686795_wp, -2.42023332_wp, -1.11178742_wp, -3.72319429_wp, & -6.58525476_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.17250755_wp, -3.51161372_wp, 2.18490635_wp, 2.98467740_wp, & 0.74052181_wp, -1.27516222_wp, -1.25249234_wp, -1.38488825_wp, -2.18245523_wp, & -2.35746605_wp, -1.45276933_wp, -2.14448153_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 0.11108539_wp, 0.30000000_wp, 0.01106344_wp, 0.99526403_wp, & 0.89026304_wp, 0.28588557_wp, 0.30000000_wp, 0.06539697_wp, 0.30000000_wp, & 0.30000000_wp, 1.17985921_wp, 1.03234597_wp, 0.17642175_wp, 0.39866412_wp, & 0.91637911_wp, 0.80314127_wp, 0.30000000_wp, 0.30000000_wp, 1.63927854_wp, & 0.99065087_wp, 1.17979417_wp, 1.21920422_wp, 1.37000897_wp, 1.28100537_wp, & 1.41401137_wp, 1.40474975_wp, 1.62299574_wp, 0.30000000_wp, 0.30000000_wp, & 0.33187417_wp, 0.73131961_wp, 0.95581858_wp, 1.14637805_wp, 1.71238321_wp, & 0.49755661_wp, 0.30000000_wp, 0.30000000_wp, 0.95072266_wp, 0.99439945_wp, & 1.36828649_wp, 1.26588771_wp, 1.39097413_wp, 1.53938166_wp, 1.13559138_wp, & 1.07942956_wp, 0.30000000_wp, 0.30000000_wp, 0.88312302_wp, 0.57930506_wp, & 1.01299552_wp, 0.79816668_wp, 1.57906138_wp, 1.32073843_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.28801860_wp, 1.29836271_wp, 1.19640076_wp, 1.17803093_wp, & 1.35751117_wp, 1.08879057_wp, 0.36860676_wp, 0.80000000_wp, 0.01848130_wp, & 0.80000000_wp, 0.83509859_wp, 0.71462899_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.19179233_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_dmso.fh000066400000000000000000000377261465000664200174260ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_dmso = gbsa_parameter ( & 46.68000000_wp, & 78.13000000_wp, & 1.10000000_wp, & 1.76719787_wp, & 1.59922172_wp, & 4.78430731_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.11300434_wp, -0.25685286_wp, -6.48673408_wp, -12.43594389_wp, -2.21210801_wp, & -2.29680871_wp, -1.37692577_wp, -0.82569192_wp, -0.70011595_wp, -0.27136045_wp, & -3.85322772_wp, -2.58723732_wp, -2.04681299_wp, -0.33536836_wp, -2.12138732_wp, & -2.18046767_wp, -1.75456852_wp, -1.12339189_wp, -3.15823181_wp, -11.51304700_wp, & -8.48214683_wp, -0.96377586_wp, -4.71758740_wp, -3.96195564_wp, -3.25235539_wp, & -4.25090608_wp, 11.72813237_wp, -2.93692419_wp, -2.27594560_wp, -3.20377442_wp, & -2.84557745_wp, -1.91982651_wp, -2.12565731_wp, -1.90575550_wp, -2.14756475_wp, & -1.12661545_wp, -2.89872165_wp, -14.21180242_wp, -12.50073307_wp, -0.67283455_wp, & -4.46109248_wp, -1.31690517_wp, -0.48648552_wp, -2.87326423_wp, -1.54670989_wp, & -2.25707368_wp, -1.87962944_wp, -1.82759150_wp, -3.27425251_wp, -1.68567086_wp, & -1.76388308_wp, -1.88994693_wp, -2.42902223_wp, -1.15015663_wp, -3.97829738_wp, & -5.23650612_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.98359575_wp, -3.84563209_wp, 2.18936608_wp, -0.27925163_wp, & -1.53465006_wp, -1.81003938_wp, -1.02777507_wp, -1.35205765_wp, -1.74570863_wp, & -1.99396656_wp, -1.09327845_wp, -0.99245256_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.63912101_wp, 1.16630087_wp, 1.04007128_wp, 1.03613975_wp, 0.86729762_wp, & 0.76782622_wp, 0.30000000_wp, 0.30000000_wp, 0.65970868_wp, 0.30000000_wp, & 0.30000000_wp, 0.81676755_wp, 0.99197622_wp, 0.88432057_wp, 0.79161164_wp, & 0.61226098_wp, 0.82423955_wp, 0.04554288_wp, 0.62942826_wp, 1.22772112_wp, & 0.92834987_wp, 0.95381415_wp, 1.17213468_wp, 1.15120162_wp, 1.25679242_wp, & 1.14671566_wp, 0.93640039_wp, 0.98378169_wp, 0.91000100_wp, 0.30000000_wp, & 0.49296618_wp, 0.82587897_wp, 1.12009091_wp, 1.00898587_wp, 0.87881229_wp, & 0.30000000_wp, 0.30000000_wp, 1.21642482_wp, 1.34596356_wp, 1.06932507_wp, & 1.08548808_wp, 0.51877682_wp, 1.23756203_wp, 1.14488074_wp, 1.07427574_wp, & 0.80864066_wp, 0.90315042_wp, 0.30000000_wp, 0.85786546_wp, 0.85005906_wp, & 1.02879419_wp, 0.62517667_wp, 1.56578887_wp, 1.09063077_wp, 1.02382805_wp, & 0.42880814_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.03576100_wp, 1.10910004_wp, 0.65662351_wp, 0.78827274_wp, & 1.46701668_wp, 1.06794750_wp, 0.51805340_wp, 1.02523660_wp, 1.21701648_wp, & 0.82604215_wp, 0.87534413_wp, 0.42017151_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 5.22816338_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_dmso = gbsa_parameter ( & 46.68000000_wp, & 78.13000000_wp, & 1.10000000_wp, & 1.79272757_wp, & 1.49215217_wp, & 4.51473868_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.38664253_wp, -0.23793625_wp, -6.03843971_wp, -13.22919070_wp, -2.22701589_wp, & -2.38738228_wp, -2.90820463_wp, -2.31874520_wp, -0.99639634_wp, -0.26161245_wp, & -3.82454484_wp, -2.64362668_wp, -1.86876630_wp, 0.19339626_wp, -1.87968108_wp, & -2.02769642_wp, -1.62247140_wp, -1.24077419_wp, -3.03583284_wp, -6.49296876_wp, & -6.09881747_wp, -4.58817578_wp, -4.82700240_wp, -4.20180767_wp, -1.98834227_wp, & 2.87126034_wp, 16.64033536_wp, -1.97960055_wp, -1.81744327_wp, -3.58357716_wp, & -2.65452713_wp, -1.73348397_wp, -2.12848796_wp, -1.67987360_wp, -2.33227071_wp, & -1.19822635_wp, -3.15766157_wp, -7.38729953_wp, -8.04591955_wp, -0.68974293_wp, & -4.34602557_wp, -4.57828188_wp, 2.79315217_wp, -3.00760331_wp, -1.44232566_wp, & -1.91915984_wp, -2.11409085_wp, -2.80634213_wp, -3.03358640_wp, -1.49292716_wp, & -1.73235161_wp, -1.97756737_wp, -2.73254858_wp, -1.15534479_wp, -2.97559221_wp, & -6.39036337_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.96470778_wp, -3.31841657_wp, 3.53259054_wp, 0.43466852_wp, & -0.63758586_wp, -1.93676931_wp, -0.88498933_wp, -1.17566028_wp, -2.52788484_wp, & -2.02962235_wp, -0.74677606_wp, -1.23774498_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.15182062_wp, 0.36346925_wp, 0.80891240_wp, 0.79863748_wp, & 0.84683070_wp, 0.30000000_wp, 0.30000000_wp, 0.79523149_wp, 0.30000000_wp, & 0.30000000_wp, 1.11733780_wp, 0.68855764_wp, 0.85275203_wp, 0.64999526_wp, & 0.94531218_wp, 0.71461583_wp, 0.06447625_wp, 0.30000000_wp, 0.30000000_wp, & 1.04052720_wp, 1.06355128_wp, 1.19997332_wp, 1.37553047_wp, 1.12749336_wp, & 1.44031207_wp, 0.73244215_wp, 0.91336675_wp, 0.55665998_wp, 0.30000000_wp, & 1.00566608_wp, 0.86585707_wp, 0.92570177_wp, 1.19682566_wp, 0.70301713_wp, & 1.22450147_wp, 0.30000000_wp, 0.30000000_wp, 1.27558039_wp, 0.86739237_wp, & 1.21827824_wp, 1.31824236_wp, 1.28151078_wp, 1.34103395_wp, 1.15206036_wp, & 0.53212940_wp, 0.95490440_wp, 0.30000000_wp, 0.86177123_wp, 0.64518231_wp, & 0.87758629_wp, 0.30000000_wp, 0.58562896_wp, 1.15408952_wp, 0.30000000_wp, & 0.97793465_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.29747497_wp, 1.05674546_wp, 1.13719614_wp, 1.07832899_wp, & 1.28825126_wp, 1.22762234_wp, 0.57649023_wp, 1.01284711_wp, 0.80000000_wp, & 0.81705969_wp, 0.98935435_wp, 0.47102566_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 8.48193404_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_dmso = gbsa_parameter ( & 46.68000000_wp, & 78.13000000_wp, & 1.10000000_wp, & 2.04039893_wp, & 1.39110820_wp, & 4.28480111_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.42468553_wp, -0.22616991_wp, -6.91261462_wp, -15.07213151_wp, -2.37541199_wp, & -2.47012323_wp, -3.24055007_wp, -3.21130564_wp, -0.60512669_wp, -0.28466120_wp, & -5.19600639_wp, -2.90840282_wp, -2.23617735_wp, -0.46191998_wp, -1.86305492_wp, & -2.30396728_wp, -1.76664909_wp, -1.64673055_wp, -4.06929751_wp, -6.55217869_wp, & -6.66626083_wp, -5.98285176_wp, -5.44012500_wp, -3.53782706_wp, -1.32092437_wp, & -2.79533935_wp, 22.72548724_wp, -2.22906722_wp, -2.59896225_wp, -3.90272664_wp, & -2.56985379_wp, -1.76403108_wp, -2.17510016_wp, -1.96653132_wp, -2.28707513_wp, & -1.32591813_wp, -3.67704127_wp, -9.02698319_wp, -8.50517008_wp, -3.24613480_wp, & -3.89703055_wp, -4.72028170_wp, 7.57722618_wp, -1.59270519_wp, -0.85827362_wp, & -2.69978490_wp, -2.24803010_wp, -3.21280262_wp, -3.43618299_wp, -1.56986417_wp, & -1.81696786_wp, -2.14860861_wp, -2.41334598_wp, -1.15882122_wp, -3.79052946_wp, & -6.80155332_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.20139876_wp, -3.66290639_wp, 1.88467424_wp, 3.90444396_wp, & 0.41729834_wp, -1.57273587_wp, -1.24333342_wp, -1.36939738_wp, -2.30485676_wp, & -2.32099969_wp, -0.98847150_wp, -2.07238788_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 0.37190565_wp, 0.30000000_wp, 0.30000000_wp, 1.02440615_wp, & 0.90251882_wp, 0.33788500_wp, 0.30000000_wp, 0.45502098_wp, 0.30000000_wp, & 0.30000000_wp, 1.17259459_wp, 1.03335419_wp, 0.30000000_wp, 0.23506254_wp, & 0.88332787_wp, 0.74104980_wp, 0.30000000_wp, 0.30000000_wp, 1.63193085_wp, & 0.98330602_wp, 1.17314734_wp, 1.21997287_wp, 1.36408120_wp, 1.28646428_wp, & 1.40100327_wp, 1.36206728_wp, 1.60624699_wp, 0.30000000_wp, 0.30000000_wp, & 0.37862014_wp, 0.73843899_wp, 0.92679103_wp, 1.13280254_wp, 1.71505594_wp, & 0.44508125_wp, 0.30000000_wp, 0.30000000_wp, 0.98716016_wp, 1.03639490_wp, & 1.35634190_wp, 1.23925769_wp, 1.38557672_wp, 1.52557151_wp, 1.12099852_wp, & 1.07045840_wp, 0.30000000_wp, 0.30000000_wp, 0.89114964_wp, 0.64075763_wp, & 0.96470411_wp, 0.76783543_wp, 1.57755150_wp, 1.27851211_wp, 0.30000000_wp, & 0.05191524_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.25816716_wp, 1.28581908_wp, 1.17423555_wp, 1.18613979_wp, & 1.35159745_wp, 1.07892658_wp, 0.36343168_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.15030652_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 8.00056494_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_ethanol.fh000066400000000000000000000377401465000664200201120ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_ethanol = gbsa_parameter ( & 25.30000000_wp, & 46.07000000_wp, & 0.78930000_wp, & 1.66355192_wp, & 0.84162430_wp, & 2.49092568_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.07918111_wp, -0.13992803_wp, -2.41763221_wp, -15.91525077_wp, -2.00800006_wp, & -2.26928155_wp, -1.93486916_wp, 0.66501338_wp, 0.03098644_wp, -0.17543137_wp, & -7.72113272_wp, -2.80391046_wp, -1.82238093_wp, 0.54005819_wp, -2.17952910_wp, & -1.85328528_wp, -1.32292565_wp, -1.09866017_wp, -1.58921466_wp, -8.54462745_wp, & -4.84076119_wp, 0.00000000_wp, 4.75449922_wp, 0.57071456_wp, -2.80998730_wp, & -3.69583785_wp, 14.78202371_wp, -2.38383366_wp, -1.52220970_wp, -2.73403426_wp, & -2.68246039_wp, -2.46968204_wp, -2.06096714_wp, -1.69837658_wp, -1.95327569_wp, & -1.04209843_wp, -4.62202053_wp, -10.64365366_wp, -6.14635353_wp, 5.14183330_wp, & 3.68351044_wp, 4.36462388_wp, 2.03038746_wp, -1.77979116_wp, 3.81609220_wp, & -1.75787982_wp, -1.44825383_wp, -1.09034390_wp, -3.21629033_wp, -1.94185995_wp, & -1.72402911_wp, -2.04847777_wp, -2.43417155_wp, -0.94414988_wp, -1.92159843_wp, & -5.55035442_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 1.13053565_wp, 1.32260745_wp, 12.15167798_wp, 8.65247787_wp, & -0.85608019_wp, 0.37783661_wp, -0.79776655_wp, -0.94457344_wp, -0.80722436_wp, & -1.73579083_wp, -0.71428677_wp, -0.28132148_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.80000000_wp, 1.61725784_wp, 0.29966333_wp, 0.76044793_wp, 1.15348605_wp, & 0.72502855_wp, 0.80000000_wp, 0.30000000_wp, 0.53221910_wp, 1.41738739_wp, & 0.30000000_wp, 1.19942254_wp, 0.94273711_wp, 0.93521379_wp, 0.80000000_wp, & 0.80000000_wp, 0.63886637_wp, 1.30521205_wp, 0.30000000_wp, 1.17708126_wp, & 0.30000000_wp, 0.00000000_wp, 1.13777305_wp, 1.28259307_wp, 1.30002514_wp, & 1.23337598_wp, 1.15763361_wp, 1.16873433_wp, 0.93923715_wp, 1.20164548_wp, & 0.85105673_wp, 0.98191509_wp, 0.74069425_wp, 1.24092089_wp, 0.32387901_wp, & 0.64998873_wp, 0.30000000_wp, 1.09799461_wp, 1.15337987_wp, 1.08496501_wp, & 1.03007782_wp, 0.90838265_wp, 1.28251816_wp, 1.25673441_wp, 1.13009239_wp, & 1.07894009_wp, 1.00100419_wp, 0.87725396_wp, 0.85920448_wp, 1.18080575_wp, & 1.04702878_wp, 0.92246890_wp, 0.56310810_wp, 0.76744494_wp, 0.98279555_wp, & 0.72516058_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.91963976_wp, 0.98780522_wp, 1.24057349_wp, 0.23806246_wp, & 1.16676393_wp, 1.17308179_wp, 1.12367653_wp, 1.11208648_wp, 1.26422019_wp, & 0.73651973_wp, 0.90677227_wp, 0.75644560_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 5.90220718_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & -2.47176078_wp, 1.71400051_wp, 0.41818064_wp, -5.15344826_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.60807148_wp, & 3.19075065_wp, 1.90092818_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_ethanol = gbsa_parameter ( & 25.30000000_wp, & 46.07000000_wp, & 0.78930000_wp, & 1.62446646_wp, & 0.91279578_wp, & 2.14060025_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.25218220_wp, -0.13897627_wp, -0.86743826_wp, -1.81320472_wp, -2.27731021_wp, & -2.39031618_wp, -2.47198050_wp, -0.08505090_wp, 0.08097631_wp, -0.17916016_wp, & -7.72113272_wp, -1.03737823_wp, -1.88138258_wp, 0.51149221_wp, -1.84167649_wp, & -1.69336780_wp, -1.26036493_wp, -0.65422551_wp, -1.58921466_wp, -9.11059797_wp, & -7.22982390_wp, -4.61868820_wp, -4.57645783_wp, -2.67385778_wp, -2.93711233_wp, & 2.01257589_wp, 9.74833738_wp, -1.24821122_wp, -1.74669202_wp, -0.33760131_wp, & -2.78116024_wp, -1.74297664_wp, -2.01121412_wp, -1.39066829_wp, -1.61519239_wp, & -1.26500230_wp, -4.62202053_wp, -11.17395333_wp, -8.32584947_wp, 0.87582141_wp, & -5.16854115_wp, -2.71195928_wp, -2.90742248_wp, -3.41807262_wp, -1.34857246_wp, & -1.00979441_wp, -2.06679863_wp, -1.97683363_wp, -3.18881568_wp, -1.54608577_wp, & -1.87562748_wp, -2.09978128_wp, -2.25403543_wp, -0.98014403_wp, -1.99502357_wp, & -5.98891556_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.77351612_wp, -4.04830880_wp, 4.11271145_wp, -3.49989324_wp, & -1.43077966_wp, -2.13182301_wp, -0.72044902_wp, -0.93399195_wp, -2.51417568_wp, & -1.84648806_wp, -0.95977914_wp, -0.55418129_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.67300950_wp, 1.48082514_wp, 0.30000000_wp, 0.30000000_wp, 0.93890156_wp, & 0.66599452_wp, 0.64141786_wp, 0.30000000_wp, 0.58410696_wp, 0.10806216_wp, & 0.30000000_wp, 0.30000000_wp, 0.69868374_wp, 0.88202513_wp, 0.56538613_wp, & 0.30000000_wp, 0.67076347_wp, 0.30000000_wp, 0.30000000_wp, 1.06221632_wp, & 1.03845566_wp, 1.03686698_wp, 1.18601149_wp, 1.14819850_wp, 1.19382065_wp, & 1.27807253_wp, 1.10136260_wp, 1.10327617_wp, 1.00338308_wp, 0.30000000_wp, & 1.13425281_wp, 0.75272852_wp, 1.12004575_wp, 1.00444769_wp, 0.61819443_wp, & 1.02837404_wp, 0.30000000_wp, 1.01897022_wp, 1.40172230_wp, 0.50606322_wp, & 1.23472719_wp, 0.01428596_wp, 1.30913755_wp, 1.40802475_wp, 1.24326656_wp, & 1.22477940_wp, 1.27877712_wp, 0.67969962_wp, 0.81985787_wp, 0.30000000_wp, & 0.52373132_wp, 0.02799162_wp, 1.47551118_wp, 0.91807593_wp, 0.30000000_wp, & 0.03606160_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.25539355_wp, 1.09526296_wp, 0.79240070_wp, 1.27346989_wp, & 1.22445252_wp, 1.41515774_wp, 1.17588727_wp, 1.08983202_wp, 0.82623981_wp, & 0.56362162_wp, 0.77451211_wp, 0.56368506_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.42795353_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 2.17349835_wp, 2.61707358_wp, 0.46312477_wp, 0.01355631_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.78593962_wp, & 0.10540762_wp, 0.06513631_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_ethanol = gbsa_parameter ( & 25.30000000_wp, & 46.07000000_wp, & 0.78930000_wp, & 1.75204849_wp, & 0.88040441_wp, & 2.15596447_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.23783222_wp, -0.13967914_wp, -0.86743826_wp, -1.81320472_wp, -2.45737167_wp, & -2.33887244_wp, -2.32081222_wp, -0.31225583_wp, 0.04564715_wp, -0.20801798_wp, & -7.72113272_wp, -3.15144540_wp, -2.21101692_wp, 0.00554847_wp, -1.80181475_wp, & -1.93454752_wp, -1.48165136_wp, -0.65422551_wp, -1.60055380_wp, -9.47961752_wp, & -8.14702021_wp, -8.02267523_wp, -5.17667268_wp, -4.77885078_wp, -1.73690443_wp, & -2.92454645_wp, 15.87218642_wp, -2.52282269_wp, -1.74937028_wp, -0.33760131_wp, & -2.83209240_wp, -2.03669007_wp, -2.13394813_wp, -1.85021254_wp, -2.03070020_wp, & -1.51080052_wp, -4.61948507_wp, -2.47115779_wp, -8.03360947_wp, -2.50924940_wp, & -4.80958569_wp, -3.69139419_wp, 9.55881448_wp, -0.23125346_wp, -0.04705460_wp, & -2.39068830_wp, -2.03046057_wp, -1.70945547_wp, -3.67034908_wp, -1.54608577_wp, & -2.08860431_wp, -2.27708515_wp, -2.35757143_wp, -0.98153767_wp, -1.99502357_wp, & 0.08405287_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.22685175_wp, -4.34718365_wp, 4.75353782_wp, -1.45859823_wp, & 0.74405567_wp, -0.95577100_wp, -0.97490110_wp, -0.90819556_wp, -1.67842058_wp, & -0.74947739_wp, -0.54235865_wp, -0.20723425_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.66447265_wp, 1.55103075_wp, 0.30000000_wp, 0.30000000_wp, 1.12953938_wp, & 0.77808878_wp, 0.59364168_wp, 0.30000000_wp, 0.30000000_wp, 0.99010784_wp, & 0.30000000_wp, 1.10571842_wp, 1.04441657_wp, 0.60105591_wp, 0.66899042_wp, & 0.30000000_wp, 0.80000000_wp, 0.30000000_wp, 0.14150775_wp, 0.62102085_wp, & 1.03216981_wp, 1.00355000_wp, 1.22056147_wp, 1.43201614_wp, 1.61416857_wp, & 1.64405897_wp, 1.68301378_wp, 1.24010640_wp, 0.30000000_wp, 0.30000000_wp, & 0.75023664_wp, 0.72026742_wp, 0.71875916_wp, 1.02400174_wp, 1.69923729_wp, & 0.37534181_wp, 0.10796870_wp, 0.30000000_wp, 1.00060680_wp, 0.94999816_wp, & 1.38245538_wp, 1.51406657_wp, 1.67616805_wp, 1.74124705_wp, 1.35418245_wp, & 0.52842769_wp, 1.33135094_wp, 0.30000000_wp, 0.83022616_wp, 0.30000000_wp, & 1.06732509_wp, 0.53761011_wp, 1.34877834_wp, 1.09746532_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.34658093_wp, 1.34342966_wp, 1.41068682_wp, 1.26085012_wp, & 1.51913878_wp, 1.22174901_wp, 0.57318938_wp, 0.37524163_wp, 0.98555286_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.44974704_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 3.52832396_wp, 2.82581671_wp, 1.10779084_wp, 0.14915389_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.95647321_wp, & 0.49439619_wp, 0.07261108_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_ether.fh000066400000000000000000000377311465000664200175670ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_ether = gbsa_parameter ( & 4.33000000_wp, & 74.12000000_wp, & 0.71300000_wp, & 1.82443855_wp, & 3.36369436_wp, & 8.54631169_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.91431436_wp, -0.58070892_wp, -1.52894511_wp, -5.13964949_wp, -1.51155081_wp, & -1.65094083_wp, -0.86770855_wp, -0.47875612_wp, -0.81842199_wp, -0.56077855_wp, & -2.01087639_wp, -1.46417271_wp, -1.44160960_wp, -0.22133339_wp, -1.51165563_wp, & -1.41356390_wp, -1.24966798_wp, -1.15937991_wp, -2.04449408_wp, -8.52481276_wp, & -6.09973213_wp, -0.83300372_wp, -2.13677627_wp, -2.00032395_wp, -2.49485301_wp, & -2.18923921_wp, -7.92805966_wp, -1.81936454_wp, -1.54709136_wp, -1.58027459_wp, & -2.15529089_wp, -1.50310029_wp, -1.44273512_wp, -1.35854625_wp, -1.38240864_wp, & -1.13733806_wp, -1.87748269_wp, 3.66744035_wp, -9.37277903_wp, -0.71244547_wp, & -1.39083996_wp, -1.69200401_wp, -3.49284099_wp, -1.87725575_wp, -1.25316197_wp, & -1.51879841_wp, -1.30827817_wp, 0.41548750_wp, -1.85302923_wp, -1.45405236_wp, & -1.29314404_wp, -1.46017089_wp, -1.50994513_wp, -1.19304603_wp, 0.05225103_wp, & -2.27952934_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.75396736_wp, -1.43055920_wp, -3.61412253_wp, -4.27709186_wp, & -1.27873191_wp, -1.28848208_wp, -1.02544571_wp, -1.11258504_wp, -1.27374000_wp, & -1.24119862_wp, -0.81613669_wp, -1.02111057_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.74870707_wp, 0.30000000_wp, 1.50346221_wp, 1.25842073_wp, 0.94123538_wp, & 0.62240483_wp, 0.30000000_wp, 0.41567855_wp, 0.77214959_wp, 0.30000000_wp, & 0.30000000_wp, 1.00765310_wp, 0.98776004_wp, 0.87666489_wp, 0.82067754_wp, & 0.30000000_wp, 0.86669162_wp, 0.30000000_wp, 0.78690695_wp, 1.35949726_wp, & 1.09613845_wp, 1.00454344_wp, 1.23082729_wp, 0.95069679_wp, 1.25209211_wp, & 1.03142715_wp, 1.10919724_wp, 0.97265468_wp, 0.93300148_wp, 0.30000000_wp, & 0.58773754_wp, 0.67581250_wp, 1.16594391_wp, 0.94868958_wp, 1.70884591_wp, & 0.30000000_wp, 1.20561190_wp, 1.61905293_wp, 1.39362627_wp, 1.26746822_wp, & 1.09635715_wp, 0.62972096_wp, 1.13592599_wp, 1.02172561_wp, 0.91315972_wp, & 0.66125476_wp, 0.04852753_wp, 1.58650015_wp, 0.81911561_wp, 1.18140120_wp, & 1.08148873_wp, 0.30000000_wp, 1.57746664_wp, 1.11333102_wp, 1.72761229_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.24727515_wp, 1.02210176_wp, 0.84106557_wp, 0.79525400_wp, & 1.02758654_wp, 0.83535575_wp, 0.06193258_wp, 1.23733152_wp, 0.79815890_wp, & 1.10116399_wp, 0.96000967_wp, 1.11335302_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.85606255_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_ether = gbsa_parameter ( & 4.33000000_wp, & 74.12000000_wp, & 0.71300000_wp, & 1.58465468_wp, & 1.14930964_wp, & 3.10832901_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.37103872_wp, -0.41977745_wp, -3.69586174_wp, -11.61278609_wp, -2.40421376_wp, & -2.42446747_wp, -2.00586580_wp, -0.87351482_wp, -0.42023641_wp, -0.46118972_wp, & -2.98655641_wp, -2.44766523_wp, -1.72431597_wp, 0.22255920_wp, -2.24449155_wp, & -2.06128996_wp, -1.61171641_wp, -1.41599498_wp, -3.24984604_wp, -4.21734547_wp, & -4.59486463_wp, -3.61337416_wp, -4.20015559_wp, -3.44971035_wp, -2.53825202_wp, & 2.54721106_wp, -1.74362570_wp, -1.53793503_wp, -2.00296184_wp, -3.02669579_wp, & -2.56020451_wp, -2.12420203_wp, -2.20339162_wp, -1.67875918_wp, -2.12984787_wp, & -1.40156757_wp, -2.89780651_wp, -5.31327909_wp, -6.57325469_wp, 0.33434000_wp, & -3.84490382_wp, -2.74384260_wp, -2.79468289_wp, -2.81191075_wp, -1.66841518_wp, & -1.90612170_wp, -2.19547580_wp, -2.05732619_wp, -2.72176429_wp, -1.80202693_wp, & -1.92324306_wp, -2.09793839_wp, -2.63669739_wp, -1.23868974_wp, -2.31036608_wp, & -4.36607834_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.03725494_wp, -2.67608710_wp, 3.20814838_wp, -2.65692482_wp, & -1.22214666_wp, -2.15626456_wp, -1.05683034_wp, -1.23143100_wp, -2.32551963_wp, & -1.66013720_wp, -1.04271426_wp, -1.14802293_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.85545181_wp, 1.26078863_wp, 1.44092061_wp, 0.46761613_wp, 0.91673162_wp, & 0.02464722_wp, 0.34310332_wp, 0.30000000_wp, 0.85470383_wp, 0.30000000_wp, & 0.30000000_wp, 1.00408544_wp, 1.02412550_wp, 0.89056740_wp, 0.44358004_wp, & 0.85825998_wp, 0.84280882_wp, 1.03427028_wp, 1.27691271_wp, 1.34442198_wp, & 1.03159986_wp, 1.07670987_wp, 1.35114132_wp, 1.21955226_wp, 1.27263052_wp, & 1.54570751_wp, 1.07348117_wp, 1.04116392_wp, 0.97593637_wp, 0.07266388_wp, & 1.13433161_wp, 0.75819466_wp, 1.12659303_wp, 1.08552585_wp, 0.39180649_wp, & 1.33367354_wp, 1.23210461_wp, 1.25112664_wp, 1.36363262_wp, 0.87729504_wp, & 1.37232120_wp, 0.56546146_wp, 1.43209178_wp, 1.56196204_wp, 1.29955995_wp, & 1.14954036_wp, 1.27260356_wp, 1.51423549_wp, 0.83495527_wp, 0.61288562_wp, & 0.64530264_wp, 0.24151854_wp, 0.30000000_wp, 1.14775060_wp, 1.14084866_wp, & 0.93117727_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.33413719_wp, 1.17474693_wp, 0.89109996_wp, 1.14121649_wp, & 1.45473344_wp, 1.42630812_wp, 1.10052032_wp, 1.08765113_wp, 0.80000000_wp, & 1.16676059_wp, 0.99157401_wp, 1.13438161_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.09710513_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_ether = gbsa_parameter ( & 4.33000000_wp, & 74.12000000_wp, & 0.71300000_wp, & 1.80918580_wp, & 1.34053405_wp, & 4.25652946_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.49603949_wp, -0.51209391_wp, -4.66736052_wp, -11.75399249_wp, -2.48266387_wp, & -2.42697306_wp, -2.42129575_wp, -2.22069774_wp, -0.53575916_wp, -0.56389754_wp, & -4.02934668_wp, -2.56480314_wp, -2.22184100_wp, -0.64231832_wp, -2.12534131_wp, & -2.26756052_wp, -1.76389447_wp, -1.44572588_wp, -3.28819307_wp, -4.21455871_wp, & -4.97319406_wp, -4.90120494_wp, -4.41887373_wp, -3.39750911_wp, -1.53029538_wp, & -2.64305444_wp, 4.03326546_wp, -2.27427320_wp, -2.52250198_wp, -3.15336523_wp, & -2.46313031_wp, -2.22385723_wp, -2.23967537_wp, -1.97830430_wp, -2.18140160_wp, & -1.56911974_wp, -3.02623838_wp, -5.53976033_wp, -6.34979987_wp, -2.30903705_wp, & -2.45872294_wp, -3.17600515_wp, 4.63106873_wp, -1.49010832_wp, -1.26828110_wp, & -2.52375509_wp, -2.26199240_wp, 0.00000000_wp, -2.95245312_wp, -1.80902553_wp, & -1.97734735_wp, -2.23314162_wp, -2.37456362_wp, -1.42724812_wp, -2.88205138_wp, & -4.61064264_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.57410577_wp, -2.56966784_wp, 4.30412419_wp, 1.36003575_wp, & -0.18420385_wp, -1.76547045_wp, -1.33799124_wp, -1.46052820_wp, -1.93012270_wp, & -1.85038978_wp, -1.14611694_wp, -1.90295776_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 0.42124235_wp, 1.76432983_wp, 1.11130592_wp, 0.97604187_wp, & 0.81654008_wp, 0.30000000_wp, 0.30000000_wp, 0.30262562_wp, 0.30000000_wp, & 0.30000000_wp, 1.19597263_wp, 1.04873161_wp, 0.30000000_wp, 0.30000000_wp, & 0.88254458_wp, 0.76248071_wp, 0.09216622_wp, 1.83755727_wp, 1.69660428_wp, & 1.03705740_wp, 1.17579494_wp, 1.29627652_wp, 1.51866843_wp, 1.42211505_wp, & 1.56690041_wp, 1.64523787_wp, 1.76922496_wp, 0.30000000_wp, 0.30000000_wp, & 0.57596903_wp, 0.70381176_wp, 0.96541623_wp, 1.12923106_wp, 1.71866961_wp, & 0.44888305_wp, 1.71808010_wp, 1.89398122_wp, 0.98841985_wp, 1.01090530_wp, & 1.43521875_wp, 1.50098743_wp, 1.55641351_wp, 1.69280145_wp, 1.14527154_wp, & 1.11704728_wp, 0.30000000_wp, 0.00000000_wp, 0.86361106_wp, 0.63316675_wp, & 1.00323337_wp, 0.65309042_wp, 1.56940207_wp, 1.26372749_wp, 1.72620917_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.43989571_wp, 1.36744427_wp, 1.40792111_wp, 1.23604419_wp, & 1.45826862_wp, 1.19358937_wp, 0.59820792_wp, 0.80000000_wp, 0.96242721_wp, & 1.17480144_wp, 1.25118925_wp, 1.13912602_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.48078286_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_ethylacetate.fh000066400000000000000000000377561465000664200211430ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_ethylacetate = gbsa_parameter ( & 6.02000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.63408166_wp, & 0.84175508_wp, & 3.03377369_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.39976989_wp, -0.22066839_wp, -6.97530897_wp, -14.75801739_wp, -2.79051444_wp, & -2.59108832_wp, -1.17499634_wp, 0.13798936_wp, -0.23862039_wp, -0.24882857_wp, & -3.66297601_wp, -2.99743375_wp, -2.38156691_wp, 0.23949435_wp, -2.63514166_wp, & -2.56331633_wp, -2.00215448_wp, -1.25377143_wp, -3.39735586_wp, -6.45262589_wp, & -5.52115691_wp, -3.59313979_wp, -3.81438937_wp, -2.36971439_wp, -4.00019561_wp, & -4.57309751_wp, 9.88340512_wp, -3.32748943_wp, -2.75225207_wp, -3.49136715_wp, & -3.24252108_wp, -2.33299892_wp, -2.53147793_wp, -2.16059101_wp, -2.47948407_wp, & -1.29898746_wp, -2.91233863_wp, -8.16078288_wp, -9.67527276_wp, -0.29163894_wp, & -3.36973673_wp, 0.85384618_wp, -2.69292477_wp, -2.12157401_wp, -1.90729090_wp, & -2.83582923_wp, -2.23909408_wp, -1.25690112_wp, -3.64346092_wp, -1.85222390_wp, & -2.18945974_wp, -2.28776141_wp, -2.90768200_wp, -0.99316729_wp, -3.23203220_wp, & -4.80976585_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.90244594_wp, -3.66597154_wp, 2.83853990_wp, 0.79435987_wp, & -1.52745373_wp, -2.22566319_wp, -1.11438384_wp, -1.52591745_wp, -1.45070276_wp, & -2.06563400_wp, -1.13309581_wp, -0.89063564_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.72925306_wp, 1.49154613_wp, 1.03793566_wp, 0.80488005_wp, 0.87114617_wp, & 0.74343966_wp, 0.30000000_wp, 0.30000000_wp, 0.65358663_wp, 0.01948415_wp, & 0.14205084_wp, 0.30000000_wp, 0.99471978_wp, 0.87150586_wp, 0.79322951_wp, & 0.51756224_wp, 0.87643218_wp, 0.82937968_wp, 0.68107762_wp, 1.38117372_wp, & 1.03118497_wp, 1.08835081_wp, 1.17002256_wp, 1.11645367_wp, 1.31541203_wp, & 1.16137230_wp, 0.66816646_wp, 1.00983096_wp, 1.04223439_wp, 0.30000000_wp, & 1.11103491_wp, 0.99323666_wp, 1.15178544_wp, 0.99218570_wp, 0.94055306_wp, & 0.96212255_wp, 0.30000000_wp, 0.30000000_wp, 0.95097273_wp, 1.12895286_wp, & 1.07138735_wp, 0.68615840_wp, 1.26320580_wp, 1.14255472_wp, 1.08678514_wp, & 1.04682478_wp, 0.93392573_wp, 0.54013267_wp, 0.91908441_wp, 0.83341904_wp, & 1.03767091_wp, 0.81403804_wp, 1.52613320_wp, 1.11707123_wp, 0.99076014_wp, & 0.39076155_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.02412753_wp, 1.06153725_wp, 0.75676094_wp, 0.80467575_wp, & 1.15010199_wp, 1.08242025_wp, 0.64533988_wp, 1.06317896_wp, 1.03823933_wp, & 0.81696863_wp, 0.88356875_wp, 0.55984458_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 3.15252300_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_ethylacetate = gbsa_parameter ( & 6.02000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.64733795_wp, & 0.50241618_wp, & 1.51781785_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.47464227_wp, -0.10752409_wp, -6.76065469_wp, -18.22167040_wp, -2.92965152_wp, & -2.56430588_wp, -3.40983221_wp, -1.91105293_wp, -0.01270725_wp, -0.13755626_wp, & -4.92259034_wp, -3.60583392_wp, -2.01072681_wp, 0.23949435_wp, -2.35667752_wp, & -2.40564101_wp, -1.92060622_wp, -1.01258184_wp, -3.26559937_wp, -6.45262589_wp, & -5.52115691_wp, -3.59313979_wp, -6.59576807_wp, -3.13763691_wp, -0.88670591_wp, & 1.74780192_wp, 9.88340512_wp, -0.88297167_wp, -2.44026373_wp, -4.57961109_wp, & -3.24252108_wp, -1.88416436_wp, -2.67771231_wp, -1.81379923_wp, -1.96620377_wp, & -1.07379349_wp, -3.22324039_wp, -8.16078288_wp, -9.67527276_wp, -1.97565069_wp, & -7.30870212_wp, -2.99011992_wp, -0.98908968_wp, -1.86634080_wp, -1.51427958_wp, & -2.72024442_wp, -2.63735961_wp, -3.20722817_wp, -3.50287298_wp, -1.61913490_wp, & -2.39438994_wp, -2.35173908_wp, -2.43955645_wp, -0.73066180_wp, -3.41083482_wp, & -6.53195023_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.29112956_wp, -5.25328160_wp, 2.71032461_wp, 2.41078006_wp, & -0.69666985_wp, -2.53087586_wp, -1.11903365_wp, -1.30417534_wp, -2.65071281_wp, & -2.26744852_wp, -1.01854238_wp, -1.52083385_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.75327067_wp, 1.48107773_wp, 0.30000000_wp, 0.72056458_wp, 0.84852207_wp, & 0.48790277_wp, 0.30000000_wp, 0.30000000_wp, 0.68876350_wp, 0.30000000_wp, & 1.33884934_wp, 1.06391564_wp, 1.03031025_wp, 0.87150586_wp, 0.52556850_wp, & 0.91708861_wp, 1.08370970_wp, 0.30000000_wp, 0.30000000_wp, 1.38117372_wp, & 1.03118497_wp, 1.08835081_wp, 1.29293858_wp, 1.45814614_wp, 1.20013819_wp, & 1.57654044_wp, 0.66816646_wp, 0.49846436_wp, 0.89653473_wp, 0.30000000_wp, & 1.11103491_wp, 0.68994820_wp, 1.03098261_wp, 1.00425454_wp, 0.84978396_wp, & 1.10682104_wp, 0.30000000_wp, 0.30000000_wp, 0.95097273_wp, 0.30000000_wp, & 1.39571242_wp, 0.63676822_wp, 1.43256971_wp, 1.46774994_wp, 1.30373035_wp, & 1.08475178_wp, 1.27165741_wp, 1.09117135_wp, 0.84805784_wp, 0.30000000_wp, & 0.93668467_wp, 0.70968282_wp, 0.96861202_wp, 1.02972030_wp, 1.00011722_wp, & 0.95132992_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.44373140_wp, 1.20752219_wp, 0.23928831_wp, 0.99697589_wp, & 1.37637072_wp, 1.32145117_wp, 0.95526657_wp, 1.03585397_wp, 0.97599615_wp, & 0.76100333_wp, 0.98966698_wp, 0.62279966_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 4.31040661_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_ethylacetate = gbsa_parameter ( & 6.02000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.84722408_wp, & 0.84498343_wp, & 2.97401794_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.66318094_wp, -0.21837235_wp, -6.77401412_wp, -16.53384416_wp, -2.83325586_wp, & -2.65916047_wp, -3.71386107_wp, -3.44196249_wp, -0.49845453_wp, -0.26372133_wp, & -5.15519735_wp, -3.18128222_wp, -2.38266452_wp, -0.18021508_wp, -2.12004105_wp, & -2.58549043_wp, -1.81794937_wp, -1.67800088_wp, -4.15705736_wp, -5.80491410_wp, & -4.78402647_wp, -5.15149822_wp, -5.14453795_wp, -0.92327939_wp, -0.56884839_wp, & -1.26914407_wp, 0.00000000_wp, -1.78153441_wp, -2.84642681_wp, -4.21917280_wp, & -2.81265317_wp, -1.81615393_wp, -2.44688750_wp, -2.12642464_wp, -2.53604463_wp, & -1.42675091_wp, -3.68580925_wp, -8.19189393_wp, -8.12160508_wp, -2.46463451_wp, & -3.68056050_wp, -3.56352182_wp, 0.00000000_wp, -0.23026153_wp, 0.55101473_wp, & -3.22272212_wp, -2.51205157_wp, -3.55364651_wp, -3.49401999_wp, -1.68710931_wp, & -2.15264915_wp, -2.36593570_wp, -2.81498049_wp, -1.00056331_wp, -3.65805226_wp, & -6.24065633_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.86319204_wp, -3.66344466_wp, 2.33964990_wp, 4.61599611_wp, & 1.63112930_wp, -0.66811563_wp, -1.46272480_wp, -1.45482657_wp, -2.57086565_wp, & -2.37823559_wp, -1.17213116_wp, -2.23842631_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 0.83961291_wp, 0.30000000_wp, 0.30000000_wp, 0.97933528_wp, & 0.89235128_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 1.19842697_wp, 1.03820018_wp, 0.30000000_wp, 0.41581329_wp, & 0.93787758_wp, 1.34028932_wp, 0.30000000_wp, 0.30000000_wp, 1.67427512_wp, & 0.70301917_wp, 1.19313219_wp, 1.23059290_wp, 1.42212054_wp, 1.36919394_wp, & 1.43837853_wp, 1.00000000_wp, 1.65788793_wp, 0.30000000_wp, 0.30000000_wp, & 0.44105922_wp, 1.06834147_wp, 0.91326773_wp, 1.09557942_wp, 1.71568353_wp, & 0.61089941_wp, 0.30000000_wp, 0.30000000_wp, 0.10095421_wp, 0.30000000_wp, & 1.39742320_wp, 1.29722147_wp, 1.00000000_wp, 1.56247400_wp, 1.19099356_wp, & 1.14849139_wp, 0.30000000_wp, 0.30000000_wp, 0.89882941_wp, 0.60935014_wp, & 0.95870409_wp, 0.84347576_wp, 1.50669682_wp, 1.23876272_wp, 0.30000000_wp, & 1.16204639_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.29705636_wp, 1.31927396_wp, 1.23155817_wp, 1.20564229_wp, & 1.38593594_wp, 1.12633433_wp, 1.06676464_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.18835370_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 4.68093445_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_furane.fh000066400000000000000000000377341465000664200177430ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_furane = gbsa_parameter ( & 2.94000000_wp, & 68.07000000_wp, & 0.93600000_wp, & 1.34358884_wp, & 0.62641489_wp, & 1.81646541_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.21673171_wp, -0.12772038_wp, -6.26049718_wp, -13.17758891_wp, -2.82447487_wp, & -2.73374451_wp, -0.38515211_wp, 1.25855411_wp, 0.56169347_wp, -0.16450823_wp, & -3.30285605_wp, -2.64178832_wp, -2.41075021_wp, 0.53703682_wp, -2.70652912_wp, & -2.53361460_wp, -1.71849857_wp, -1.04531616_wp, -3.25052582_wp, -5.96743843_wp, & -4.53958647_wp, -2.37519332_wp, -2.38337681_wp, 0.12379897_wp, -2.69779433_wp, & -4.92996221_wp, -2.47431927_wp, -3.00097634_wp, -2.57096459_wp, -2.59337509_wp, & -2.31764490_wp, -2.57395139_wp, -2.58378740_wp, -1.91219467_wp, -2.45870492_wp, & -1.10813253_wp, -2.70007846_wp, -7.25156713_wp, -8.65094836_wp, 2.55526922_wp, & 1.00186796_wp, 6.25662804_wp, -1.95705030_wp, -1.70605585_wp, -2.60576061_wp, & -2.75948980_wp, -2.15939752_wp, -1.08318022_wp, -3.50041748_wp, -1.82326491_wp, & -2.18890948_wp, -2.22894539_wp, -2.93900015_wp, -0.81694535_wp, -3.30826309_wp, & -4.37851918_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.50417690_wp, -0.05363621_wp, 3.16518237_wp, 3.23666109_wp, & -1.61715327_wp, -2.46477762_wp, -0.93687501_wp, -1.37002909_wp, -0.96685982_wp, & -1.61594901_wp, -0.72603933_wp, -0.43128967_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.83912220_wp, 1.78812603_wp, 1.06178050_wp, 0.64676283_wp, 0.87616339_wp, & 0.67051441_wp, 0.30000000_wp, 0.73614811_wp, 0.77969607_wp, 1.56539817_wp, & 0.30000000_wp, 0.30000000_wp, 0.98841079_wp, 0.95474113_wp, 0.72354412_wp, & 0.30000000_wp, 0.83314536_wp, 1.30171809_wp, 0.71339713_wp, 0.30000000_wp, & 1.07129882_wp, 1.07814047_wp, 1.19333247_wp, 1.14261167_wp, 1.21614897_wp, & 1.17070921_wp, 1.06281194_wp, 1.04352581_wp, 1.18389606_wp, 0.01181660_wp, & 1.13831559_wp, 1.00150746_wp, 1.16635189_wp, 0.96129143_wp, 1.09615358_wp, & 1.20740935_wp, 0.10699399_wp, 0.30000000_wp, 0.84196403_wp, 1.10537158_wp, & 1.07646357_wp, 0.93411678_wp, 1.27261642_wp, 1.15997444_wp, 1.05183004_wp, & 1.16070823_wp, 0.99217042_wp, 0.97390431_wp, 0.94329675_wp, 0.83553489_wp, & 1.04228732_wp, 0.90913027_wp, 1.25169803_wp, 1.04258291_wp, 1.01497207_wp, & 0.52650081_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.05033867_wp, 1.01464730_wp, 0.89499196_wp, 0.88873376_wp, & 1.12005901_wp, 1.04773453_wp, 0.74172261_wp, 1.11001251_wp, 0.98037858_wp, & 0.76392768_wp, 1.00384002_wp, 0.79800402_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.04115102_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_furane = gbsa_parameter ( & 2.94000000_wp, & 68.07000000_wp, & 0.93600000_wp, & 1.28872589_wp, & 0.48900006_wp, & 1.24661341_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.34331419_wp, -0.10528890_wp, -5.44529786_wp, -15.64566091_wp, -2.89065815_wp, & -2.76752119_wp, -2.95774936_wp, -0.18194139_wp, 0.38260590_wp, -0.13731173_wp, & -4.40895349_wp, -2.96664573_wp, -1.81939300_wp, 0.53703682_wp, -2.46510797_wp, & -2.34661217_wp, -1.68263052_wp, -0.94180070_wp, -2.67597579_wp, -5.96743843_wp, & -4.53958647_wp, -2.37519332_wp, -6.48695622_wp, -0.95637608_wp, -2.33324934_wp, & -2.11005655_wp, -2.47431927_wp, -0.70122124_wp, -2.32818118_wp, -3.63711001_wp, & -3.18443664_wp, -1.82164033_wp, -2.55821661_wp, -1.49033789_wp, -2.04893421_wp, & -1.01036070_wp, -3.03695448_wp, -7.25156713_wp, -8.65094836_wp, 0.90539857_wp, & -6.82658746_wp, -1.04614201_wp, -2.12328069_wp, -3.12626442_wp, -3.89828505_wp, & -1.83026210_wp, -2.52136489_wp, -2.35134609_wp, -3.50011757_wp, -1.57550664_wp, & -2.38268715_wp, -2.34460162_wp, -2.47225415_wp, -0.73527495_wp, -3.02936007_wp, & -5.70415926_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.41590025_wp, -4.60920960_wp, 1.37287726_wp, -3.03161593_wp, & -2.77466931_wp, -3.98630896_wp, -1.12315108_wp, -1.14369672_wp, -2.43237503_wp, & -1.70071275_wp, -1.00202900_wp, -0.58455271_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.58301411_wp, 1.81350872_wp, 0.75206698_wp, 0.61619223_wp, 0.86799156_wp, & 0.23981977_wp, 0.30000000_wp, 0.86919153_wp, 0.87791119_wp, 1.26285484_wp, & 1.42990107_wp, 1.00546613_wp, 0.92998604_wp, 0.95474113_wp, 0.30000000_wp, & 0.66201697_wp, 1.13833490_wp, 1.05845403_wp, 0.30000000_wp, 0.30000000_wp, & 1.07129882_wp, 1.07814047_wp, 1.24208512_wp, 1.01436759_wp, 1.20260572_wp, & 1.56541659_wp, 1.06281194_wp, 0.76863040_wp, 1.06281844_wp, 0.63675905_wp, & 1.15958898_wp, 0.75122278_wp, 1.11516041_wp, 0.81956508_wp, 0.84910390_wp, & 1.19791276_wp, 0.30000000_wp, 0.30000000_wp, 0.84196403_wp, 0.30000000_wp, & 1.23531583_wp, 0.46887795_wp, 1.14991646_wp, 1.47823465_wp, 1.30663546_wp, & 1.24692545_wp, 1.03605678_wp, 0.81294699_wp, 0.89306108_wp, 0.30000000_wp, & 1.03252233_wp, 0.86195584_wp, 0.73022054_wp, 0.91170779_wp, 0.99759987_wp, & 0.87098751_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.49296628_wp, 1.07474522_wp, 0.51977584_wp, 1.27241266_wp, & 1.41683942_wp, 1.19581174_wp, 1.14400185_wp, 1.02974405_wp, 0.81932870_wp, & 0.61068641_wp, 1.01652783_wp, 0.73329767_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.33594644_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_furane = gbsa_parameter ( & 2.94000000_wp, & 68.07000000_wp, & 0.93600000_wp, & 1.34735419_wp, & 0.51354050_wp, & 1.21982591_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.26063739_wp, -0.10320590_wp, -6.38342156_wp, -16.73395773_wp, -2.91566274_wp, & -2.68150853_wp, -2.89777580_wp, -0.29783243_wp, 0.59642444_wp, -0.14011410_wp, & -4.92020183_wp, -3.29465855_wp, -2.53109006_wp, -0.11151128_wp, -2.13956351_wp, & -2.59540679_wp, -1.65835402_wp, -1.23227409_wp, -4.19617978_wp, -6.43377711_wp, & -3.15405656_wp, -6.41736239_wp, -6.73124903_wp, -2.67229247_wp, 0.63376165_wp, & -5.55481847_wp, 0.00000000_wp, -3.16307765_wp, -2.69850817_wp, -4.10803898_wp, & -3.21494774_wp, -2.08049393_wp, -2.52729300_wp, -1.79391657_wp, -2.55789952_wp, & -1.11350172_wp, -3.69988813_wp, -8.56201561_wp, -0.22509709_wp, -2.29317126_wp, & -5.92948652_wp, 4.09346887_wp, -0.41513403_wp, -1.17288980_wp, 0.54737277_wp, & -3.24175045_wp, -2.34923971_wp, -3.55716111_wp, -3.64773220_wp, -1.52038574_wp, & -2.36106554_wp, -2.13285150_wp, -2.85925287_wp, -0.74869318_wp, -3.64499373_wp, & -6.39042595_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.92901440_wp, -5.33301777_wp, 6.04499197_wp, -0.42966448_wp, & 0.27907887_wp, -1.94560000_wp, -1.15092201_wp, -1.16264711_wp, -1.89970584_wp, & -2.23137838_wp, -1.20443090_wp, -2.19321781_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.56216082_wp, 1.76243032_wp, 0.88097757_wp, 0.30000000_wp, 0.93828429_wp, & 0.58725888_wp, 0.30000000_wp, 0.41926480_wp, 0.60121827_wp, 1.08489750_wp, & 0.30000000_wp, 0.30000000_wp, 0.95898822_wp, 0.98840942_wp, 0.30000000_wp, & 0.85168197_wp, 1.40319358_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.86252142_wp, 1.18407012_wp, 1.30676869_wp, 1.66099763_wp, 1.79210427_wp, & 1.83373538_wp, 1.00000000_wp, 1.40737878_wp, 1.26003470_wp, 0.30000000_wp, & 0.82373651_wp, 0.76189868_wp, 0.96508052_wp, 0.78182130_wp, 1.73664211_wp, & 0.98391376_wp, 0.30000000_wp, 0.30000000_wp, 0.83715964_wp, 0.61793018_wp, & 1.43577602_wp, 1.81084476_wp, 1.74820405_wp, 1.96258411_wp, 1.19155652_wp, & 0.55985473_wp, 1.38062656_wp, 0.30000000_wp, 0.85497241_wp, 0.06841002_wp, & 1.03405140_wp, 0.71189895_wp, 1.09429280_wp, 1.08712485_wp, 0.30000000_wp, & 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 0.80000000_wp, 1.36499942_wp, 1.78289478_wp, 1.37731095_wp, & 1.60958026_wp, 1.36195535_wp, 0.51720566_wp, 1.06401092_wp, 0.69449941_wp, & 0.12827764_wp, 1.18902187_wp, 0.09446756_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.21596273_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_hexadecane.fh000066400000000000000000000377501465000664200205460ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_hexadecane = gbsa_parameter ( & 1.88000000_wp, & 86.18000000_wp, & 0.66000000_wp, & 1.43783499_wp, & 0.71816979_wp, & 2.65081288_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.20171747_wp, 0.07222973_wp, -5.41586842_wp, 2.28152747_wp, -1.91724237_wp, & -3.09425354_wp, -0.32608704_wp, 0.57840897_wp, 0.33070364_wp, -0.10762288_wp, & -3.97004256_wp, -2.52787132_wp, -2.26808398_wp, -1.17689515_wp, 1.07547161_wp, & -2.89659476_wp, -1.87380848_wp, -0.97526788_wp, -1.25134080_wp, -1.35432140_wp, & -2.07782586_wp, -0.54299058_wp, -2.27148791_wp, -3.63165149_wp, -3.20930299_wp, & -3.13242409_wp, -9.47429597_wp, -1.97498290_wp, -2.09361632_wp, -3.47869851_wp, & -1.86651683_wp, -1.87058380_wp, -2.72484958_wp, -1.81663346_wp, -2.17487172_wp, & -1.03713128_wp, -1.36024110_wp, -1.87513338_wp, -7.04205120_wp, 1.15307064_wp, & -1.21979317_wp, 0.89444316_wp, -5.80573982_wp, -0.85678943_wp, -3.14464540_wp, & -2.90801142_wp, -2.40687505_wp, -2.16006099_wp, -2.34440852_wp, -1.48995077_wp, & -2.56005012_wp, -2.40536841_wp, -2.29235357_wp, -1.00476658_wp, -1.28535723_wp, & -1.04302285_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.37962795_wp, -1.87642945_wp, -0.31954606_wp, -4.09123341_wp, & -2.02267854_wp, -2.73453274_wp, -2.19478082_wp, -2.28206873_wp, -1.06879331_wp, & -2.10293703_wp, -2.30560071_wp, -1.76886638_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.68655962_wp, 1.70089765_wp, 1.07404654_wp, 0.30000000_wp, 0.67589079_wp, & 0.88135495_wp, 0.30000000_wp, 0.58681065_wp, 0.69585771_wp, 2.08395354_wp, & 0.84139998_wp, 0.47547402_wp, 0.96968233_wp, 0.92241460_wp, 0.77055432_wp, & 1.35099308_wp, 0.76083542_wp, 1.63074747_wp, 0.31332033_wp, 0.30000000_wp, & 0.98488457_wp, 1.04846793_wp, 1.08952997_wp, 1.01497312_wp, 1.09286854_wp, & 0.93956888_wp, 1.01523578_wp, 0.55583114_wp, 0.85098314_wp, 0.30000000_wp, & 0.78581903_wp, 0.74064254_wp, 1.19433854_wp, 0.90328243_wp, 1.00946342_wp, & 1.15165482_wp, 0.30000000_wp, 0.30000000_wp, 0.74131939_wp, 1.28002385_wp, & 0.90403832_wp, 0.42128188_wp, 1.09602808_wp, 1.02006292_wp, 1.01301436_wp, & 1.02145538_wp, 1.04892495_wp, 1.28984478_wp, 0.79312500_wp, 0.97218001_wp, & 1.06108368_wp, 0.94780057_wp, 1.56380058_wp, 0.59788318_wp, 1.12862865_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.79559188_wp, 0.89507986_wp, 0.91655171_wp, 1.00874631_wp, & 0.96259067_wp, 0.99025380_wp, 0.30000000_wp, 0.87306915_wp, 1.27952358_wp, & 0.96748907_wp, 0.96989107_wp, 0.75155994_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_hexadecane = gbsa_parameter ( & 1.88000000_wp, & 86.18000000_wp, & 0.66000000_wp, & 1.25929425_wp, & 0.55336799_wp, & 2.75911340_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.41302846_wp, -0.21817594_wp, -3.96046413_wp, -6.37565919_wp, -4.99798651_wp, & -2.95180128_wp, -2.19535198_wp, -0.40316839_wp, -0.34216736_wp, -0.22904045_wp, & -4.26653719_wp, 1.00000000_wp, -1.53810072_wp, 0.53791645_wp, 0.31766295_wp, & -2.65615380_wp, -1.99636321_wp, -1.32626136_wp, -1.59213275_wp, -1.78922916_wp, & -2.07782586_wp, -0.54299058_wp, -4.09491593_wp, -4.41626389_wp, 1.91772631_wp, & -1.79675624_wp, 1.61743962_wp, 5.22134905_wp, -2.00488443_wp, -3.03173384_wp, & -2.82289972_wp, -2.31282947_wp, -2.02622711_wp, -1.87815147_wp, -1.92922352_wp, & -1.36093524_wp, -2.27884213_wp, -0.92152770_wp, -7.04205120_wp, -1.19076792_wp, & -7.85868436_wp, -3.15491305_wp, 9.53387271_wp, -21.52049825_wp, -6.08919614_wp, & 1.90117938_wp, -2.65656836_wp, -2.47211880_wp, -2.92293593_wp, -1.82469302_wp, & -2.20543823_wp, -2.44141473_wp, -2.39889034_wp, -0.80676041_wp, -1.86448685_wp, & -1.20279093_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.22589358_wp, -2.87188948_wp, -6.51431543_wp, -2.24985596_wp, & 3.27655073_wp, -2.47752678_wp, -0.12881989_wp, -1.95683437_wp, -1.64658014_wp, & -1.74249857_wp, -1.04977272_wp, -0.85285748_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.76479783_wp, 0.30000000_wp, 1.02085775_wp, 1.03333496_wp, 0.79334429_wp, & 0.86233306_wp, 0.45709544_wp, 1.07579741_wp, 0.93167572_wp, 0.30000000_wp, & 0.71084540_wp, 0.30000000_wp, 0.24092595_wp, 0.94156054_wp, 0.91957660_wp, & 0.01642782_wp, 0.80716343_wp, 1.53628596_wp, 0.31332033_wp, 0.30000000_wp, & 0.98257164_wp, 1.04846793_wp, 1.21052162_wp, 0.99524912_wp, 0.29999966_wp, & 1.64151921_wp, 0.84683933_wp, 0.81594847_wp, 1.07781728_wp, 0.87088973_wp, & 0.78581903_wp, 0.80872723_wp, 1.06348294_wp, 0.99342894_wp, 0.40057871_wp, & 1.18569987_wp, 0.30000000_wp, 0.22796659_wp, 0.74131939_wp, 0.70936521_wp, & 1.06800972_wp, 0.29999915_wp, 1.36418361_wp, 0.99019169_wp, 1.18248069_wp, & 1.20939488_wp, 1.10302503_wp, 0.90747278_wp, 0.82296070_wp, 0.67425979_wp, & 1.06945825_wp, 0.30000000_wp, 0.30000000_wp, 0.45726383_wp, 0.72521971_wp, & 0.68105377_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.01859677_wp, 0.83518238_wp, 0.80000000_wp, 0.78019293_wp, & 1.15244777_wp, 1.09219744_wp, 1.08008536_wp, 1.21039755_wp, 1.26722417_wp, & 0.80209242_wp, 0.99702187_wp, 0.89177874_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_hexadecane = gbsa_parameter ( & 1.88000000_wp, & 86.18000000_wp, & 0.66000000_wp, & 1.04447788_wp, & 0.55401747_wp, & 2.75414809_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.67526761_wp, -0.21817594_wp, -3.87953960_wp, -9.40268898_wp, -5.38224278_wp, & -2.35673798_wp, -0.85140216_wp, -0.88522853_wp, 0.29172099_wp, -0.22904045_wp, & -8.61465833_wp, -2.85786587_wp, -2.31273435_wp, 0.40128044_wp, -2.48167663_wp, & -2.21542208_wp, -1.85005333_wp, -1.48164982_wp, -2.66289585_wp, -2.03492575_wp, & -0.13138323_wp, -0.54299058_wp, -0.85126179_wp, -2.67480165_wp, -0.52064061_wp, & -0.68971544_wp, -22.10751935_wp, -1.96753911_wp, -2.39770659_wp, -2.96245218_wp, & -2.75950057_wp, -2.05817367_wp, -1.97343102_wp, -1.84848954_wp, -1.92922352_wp, & -1.36093524_wp, -2.77391927_wp, -0.98365593_wp, -3.09099804_wp, -2.04029807_wp, & -4.61335823_wp, -3.41837941_wp, 0.50830037_wp, 0.57567593_wp, -9.78027823_wp, & 0.26939894_wp, -2.48670623_wp, -2.90049264_wp, -2.83228775_wp, -1.65287928_wp, & -2.17996693_wp, -2.15602291_wp, -2.39889034_wp, -0.80676041_wp, -2.36814135_wp, & -1.51272184_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.73546724_wp, -1.22419173_wp, -7.17195850_wp, -1.35604857_wp, & 0.12478823_wp, -2.15371078_wp, -5.02406773_wp, -1.78063874_wp, 0.38189592_wp, & -1.64263685_wp, -1.15238316_wp, -1.78335852_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 1.36576477_wp, 0.30000000_wp, 1.02085775_wp, 1.03333496_wp, 0.79334429_wp, & 0.74017356_wp, 0.30000000_wp, 1.13953482_wp, 0.55675120_wp, 0.30000000_wp, & 0.71084540_wp, 0.30000000_wp, 0.60324042_wp, 0.70648136_wp, 0.30000000_wp, & 0.83287637_wp, 1.44675757_wp, 1.53628596_wp, 0.31332033_wp, 0.30000000_wp, & 0.30000000_wp, 1.04846793_wp, 0.77744384_wp, 0.99524912_wp, 1.53872356_wp, & 1.58310428_wp, 1.32542588_wp, 1.79914775_wp, 1.07781728_wp, 0.87088973_wp, & 0.78581903_wp, 0.66003299_wp, 0.90766985_wp, 0.70417526_wp, 0.40057871_wp, & 1.18569987_wp, 0.30000000_wp, 1.11272614_wp, 0.30000000_wp, 1.40292630_wp, & 0.30000000_wp, 1.30569720_wp, 1.34596630_wp, 1.64907143_wp, 1.03784621_wp, & 1.73874994_wp, 1.10302503_wp, 0.88452046_wp, 0.75582824_wp, 0.67425979_wp, & 0.55179485_wp, 0.30000000_wp, 0.30000000_wp, 0.45726383_wp, 0.72521971_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.02755342_wp, 1.31495591_wp, 0.80000000_wp, 1.32240519_wp, & 1.30490311_wp, 0.90112282_wp, 1.75422436_wp, 1.21039755_wp, 0.30000000_wp, & 0.80209242_wp, 1.18929555_wp, 0.66367109_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_hexane.fh000066400000000000000000000377341465000664200177330ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_hexane = gbsa_parameter ( & 1.88000000_wp, & 86.18000000_wp, & 0.66000000_wp, & 1.47754073_wp, & 0.50480119_wp, & 2.61011857_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.38427142_wp, -0.26063956_wp, -4.60832539_wp, -11.08674532_wp, -3.06289298_wp, & -2.80454461_wp, -0.50210956_wp, 0.04617546_wp, -0.02485811_wp, -0.27294453_wp, & -2.59527832_wp, -2.51460742_wp, -2.44916425_wp, -0.22141943_wp, -3.14523737_wp, & -2.69087373_wp, -2.07556901_wp, -1.38913592_wp, -2.68007762_wp, -2.13625487_wp, & -2.73428054_wp, -0.54299058_wp, -2.40224908_wp, -2.08328467_wp, -2.94730922_wp, & -3.41509866_wp, -4.94976578_wp, -3.06035068_wp, -2.79544616_wp, -2.05823991_wp, & -2.85844419_wp, -2.84733296_wp, -2.60969630_wp, -2.04508370_wp, -2.52504043_wp, & -1.42651836_wp, -1.95489820_wp, -1.38158995_wp, -6.07777575_wp, 0.65013001_wp, & -0.72150329_wp, 1.68082457_wp, -2.87235646_wp, -1.80769758_wp, -2.94721167_wp, & -2.82495027_wp, -2.52109330_wp, -1.76805588_wp, -2.96741495_wp, -2.10142601_wp, & -2.36876809_wp, -2.36492275_wp, -2.85213861_wp, -0.85582648_wp, -1.95096808_wp, & -1.51647289_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.31611577_wp, -1.59916125_wp, -0.21115875_wp, -0.09448122_wp, & -1.24271278_wp, -2.12633097_wp, -1.28405615_wp, -1.63454643_wp, -0.97074454_wp, & -1.64126442_wp, -1.12530416_wp, -1.14759135_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.67218560_wp, 0.30000000_wp, 1.08651563_wp, 1.00007660_wp, 0.76098862_wp, & 0.66191739_wp, 0.30000000_wp, 0.53181745_wp, 0.67103249_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 0.99158935_wp, 0.91371580_wp, 0.81609674_wp, & 0.69429549_wp, 0.96456166_wp, 1.46527954_wp, 0.63694704_wp, 0.30000000_wp, & 0.97622525_wp, 1.04846793_wp, 1.21623580_wp, 1.18288190_wp, 1.37911326_wp, & 1.24217206_wp, 0.98461382_wp, 0.99862074_wp, 0.97837389_wp, 0.87088973_wp, & 0.86896213_wp, 0.87290580_wp, 0.90859396_wp, 0.84837047_wp, 1.01643867_wp, & 0.68041385_wp, 0.30000000_wp, 0.30000000_wp, 1.26743547_wp, 1.45103987_wp, & 1.08427955_wp, 0.88340663_wp, 1.32374800_wp, 1.22074906_wp, 1.12673313_wp, & 1.13809701_wp, 1.06721145_wp, 0.71062419_wp, 0.85118898_wp, 0.87311692_wp, & 1.07544977_wp, 0.67162027_wp, 1.54076610_wp, 0.55631027_wp, 1.13162891_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.35626685_wp, 1.04556769_wp, 0.82928116_wp, 0.94197135_wp, & 1.19400013_wp, 1.13318136_wp, 0.00777765_wp, 1.16818580_wp, 1.26003366_wp, & 0.75910414_wp, 0.97355145_wp, 0.65623563_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_hexane = gbsa_parameter ( & 1.88000000_wp, & 86.18000000_wp, & 0.66000000_wp, & 1.10400200_wp, & 0.66693748_wp, & 3.02042638_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.52102878_wp, -0.29572459_wp, -3.22402901_wp, -9.28422093_wp, -2.92454598_wp, & -2.61044437_wp, -1.70103214_wp, -0.07571818_wp, -0.47601293_wp, -0.32203048_wp, & -2.30502588_wp, -2.23312483_wp, -1.90407247_wp, 0.33954238_wp, -2.84448645_wp, & -2.16182302_wp, -2.01000174_wp, -1.31362932_wp, -2.14681519_wp, -1.80787190_wp, & -2.19811180_wp, -1.03665074_wp, -4.22573924_wp, -0.66982776_wp, -1.66668578_wp, & -0.33282416_wp, -17.21674320_wp, -2.08441258_wp, -2.14713230_wp, -2.71400958_wp, & -2.74969834_wp, -2.44700645_wp, -2.49105589_wp, -1.67123353_wp, -1.92922352_wp, & -1.36228565_wp, -2.11661217_wp, -1.85566928_wp, -5.47115227_wp, 3.31129723_wp, & -3.22204731_wp, 0.37929174_wp, -0.12147642_wp, -2.95656362_wp, -3.76018325_wp, & -2.22228769_wp, -2.51103975_wp, -2.20345787_wp, -2.53170602_wp, -1.97666701_wp, & -2.12863417_wp, -2.33015886_wp, -2.39889034_wp, -0.96420681_wp, -1.77296385_wp, & -1.96187875_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 1.40973485_wp, -1.99055268_wp, 1.95951904_wp, -3.91096637_wp, & -1.69948253_wp, -3.33070532_wp, -1.22150714_wp, -1.41239427_wp, -1.83343380_wp, & -1.40576541_wp, -1.12763505_wp, -0.75529202_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.69492201_wp, 1.46480233_wp, 0.88266262_wp, 0.00144423_wp, 0.90227475_wp, & 0.33834686_wp, 0.38580647_wp, 1.07977497_wp, 1.01946398_wp, 0.30000000_wp, & 0.57684540_wp, 0.90781813_wp, 0.67929421_wp, 0.97897332_wp, 0.30000000_wp, & 0.50372430_wp, 1.03507144_wp, 1.57196365_wp, 0.90206611_wp, 0.30000000_wp, & 1.05593017_wp, 1.06821630_wp, 1.30187340_wp, 0.83631747_wp, 1.17331634_wp, & 1.69903371_wp, 1.49816563_wp, 1.24499888_wp, 1.12692444_wp, 1.16527439_wp, & 0.96261700_wp, 0.82563991_wp, 1.10554100_wp, 0.95042189_wp, 0.40057871_wp, & 1.40007868_wp, 0.44393709_wp, 0.30000000_wp, 1.23057528_wp, 0.30000000_wp, & 1.10084797_wp, 0.30000000_wp, 0.73933959_wp, 1.57771337_wp, 1.40159338_wp, & 1.66948169_wp, 1.29849830_wp, 0.96226919_wp, 0.82060847_wp, 0.71404762_wp, & 0.62364944_wp, 0.77643816_wp, 0.30000000_wp, 1.06922363_wp, 0.78943942_wp, & 0.77872529_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.52041452_wp, 1.03401131_wp, 0.60970029_wp, 1.29146134_wp, & 1.10022245_wp, 1.07142522_wp, 1.24845561_wp, 1.16615750_wp, 1.31600834_wp, & 0.81779417_wp, 1.03567786_wp, 1.13705067_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_hexane = gbsa_parameter ( & 1.88000000_wp, & 86.18000000_wp, & 0.66000000_wp, & 1.47754073_wp, & 0.50480119_wp, & 2.61011857_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.38427142_wp, -0.26063956_wp, -4.60832539_wp, -11.08674532_wp, -3.06289298_wp, & -2.80454461_wp, -0.50210956_wp, 0.04617546_wp, -0.02485811_wp, -0.27294453_wp, & -2.59527832_wp, -2.51460742_wp, -2.44916425_wp, -0.22141943_wp, -3.14523737_wp, & -2.69087373_wp, -2.07556901_wp, -1.38913592_wp, -2.68007762_wp, -2.13625487_wp, & -2.73428054_wp, -0.54299058_wp, -2.40224908_wp, -2.08328467_wp, -2.94730922_wp, & -3.41509866_wp, -4.94976578_wp, -3.06035068_wp, -2.79544616_wp, -2.05823991_wp, & -2.85844419_wp, -2.84733296_wp, -2.60969630_wp, -2.04508370_wp, -2.52504043_wp, & -1.42651836_wp, -1.95489820_wp, -1.38158995_wp, -6.07777575_wp, 0.65013001_wp, & -0.72150329_wp, 1.68082457_wp, -2.87235646_wp, -1.80769758_wp, -2.94721167_wp, & -2.82495027_wp, -2.52109330_wp, -1.76805588_wp, -2.96741495_wp, -2.10142601_wp, & -2.36876809_wp, -2.36492275_wp, -2.85213861_wp, -0.85582648_wp, -1.95096808_wp, & -1.51647289_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.31611577_wp, -1.59916125_wp, -0.21115875_wp, -0.09448122_wp, & -1.24271278_wp, -2.12633097_wp, -1.28405615_wp, -1.63454643_wp, -0.97074454_wp, & -1.64126442_wp, -1.12530416_wp, -1.14759135_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.67218560_wp, 0.30000000_wp, 1.08651563_wp, 1.00007660_wp, 0.76098862_wp, & 0.66191739_wp, 0.30000000_wp, 0.53181745_wp, 0.67103249_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 0.99158935_wp, 0.91371580_wp, 0.81609674_wp, & 0.69429549_wp, 0.96456166_wp, 1.46527954_wp, 0.63694704_wp, 0.30000000_wp, & 0.97622525_wp, 1.04846793_wp, 1.21623580_wp, 1.18288190_wp, 1.37911326_wp, & 1.24217206_wp, 0.98461382_wp, 0.99862074_wp, 0.97837389_wp, 0.87088973_wp, & 0.86896213_wp, 0.87290580_wp, 0.90859396_wp, 0.84837047_wp, 1.01643867_wp, & 0.68041385_wp, 0.30000000_wp, 0.30000000_wp, 1.26743547_wp, 1.45103987_wp, & 1.08427955_wp, 0.88340663_wp, 1.32374800_wp, 1.22074906_wp, 1.12673313_wp, & 1.13809701_wp, 1.06721145_wp, 0.71062419_wp, 0.85118898_wp, 0.87311692_wp, & 1.07544977_wp, 0.67162027_wp, 1.54076610_wp, 0.55631027_wp, 1.13162891_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.35626685_wp, 1.04556769_wp, 0.82928116_wp, 0.94197135_wp, & 1.19400013_wp, 1.13318136_wp, 0.00777765_wp, 1.16818580_wp, 1.26003366_wp, & 0.75910414_wp, 0.97355145_wp, 0.65623563_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_methanol.fh000066400000000000000000000377421465000664200202710ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_methanol = gbsa_parameter ( & 32.70000000_wp, & 32.04000000_wp, & 0.79200000_wp, & 1.72657268_wp, & 0.92836169_wp, & 2.74559954_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.95008061_wp, -0.09267148_wp, -7.94358074_wp, -18.09927003_wp, -2.46678214_wp, & -2.54023909_wp, 0.57997190_wp, 1.71429755_wp, 0.34111432_wp, -0.10961343_wp, & -7.72113272_wp, -1.03737823_wp, -2.13515438_wp, -0.08154529_wp, -2.25243175_wp, & -2.12834931_wp, -1.55216311_wp, -1.03868407_wp, -1.58921466_wp, -9.30016637_wp, & -4.84076119_wp, -2.36553124_wp, -3.08221936_wp, -1.20947719_wp, -4.82564748_wp, & -4.66604405_wp, 9.20917778_wp, -3.08744153_wp, -2.44249062_wp, -0.33760131_wp, & -3.03678115_wp, -2.17139391_wp, -2.24233499_wp, -1.81850864_wp, -2.14790320_wp, & -0.79626674_wp, -4.62202053_wp, -11.11190862_wp, -5.41500463_wp, 0.07202413_wp, & -2.86179219_wp, 0.92768096_wp, -3.38712370_wp, -2.15862476_wp, -0.83543039_wp, & -2.23622799_wp, -1.90048977_wp, -0.61172903_wp, -3.97663055_wp, -1.90645570_wp, & -1.94634953_wp, -2.03008235_wp, -2.55701735_wp, -0.95590770_wp, -2.08423635_wp, & -5.92742530_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.64590086_wp, -3.60563245_wp, 2.74206886_wp, -0.63145557_wp, & -1.34520518_wp, -1.28437205_wp, -0.81254030_wp, -1.22148705_wp, -1.13363276_wp, & -1.96380402_wp, -0.98115579_wp, -0.38697505_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.71716236_wp, 1.37757562_wp, 0.93006925_wp, 0.67518475_wp, 0.86104781_wp, & 0.69843430_wp, 0.27892079_wp, 0.12429428_wp, 0.51401622_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 1.00408417_wp, 0.79349318_wp, 0.73055280_wp, & 0.59792310_wp, 0.79841429_wp, 0.49511747_wp, 0.30000000_wp, 1.11649910_wp, & 0.30000000_wp, 0.90503047_wp, 1.18110731_wp, 1.04293618_wp, 1.14011599_wp, & 1.09410384_wp, 0.86148983_wp, 1.03718141_wp, 1.02114160_wp, 0.30000000_wp, & 0.90396163_wp, 0.80805946_wp, 0.85630653_wp, 1.02533569_wp, 0.94004032_wp, & 0.30000000_wp, 0.30000000_wp, 1.03513838_wp, 0.30000000_wp, 1.17621776_wp, & 1.04246088_wp, 0.81705653_wp, 1.17962578_wp, 1.04665449_wp, 1.01071054_wp, & 0.91547116_wp, 0.90792530_wp, 0.50430140_wp, 0.89346164_wp, 0.77168097_wp, & 1.05612408_wp, 0.88711023_wp, 1.23618267_wp, 1.01309528_wp, 0.97627245_wp, & 0.52460108_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.11541788_wp, 1.04215747_wp, 0.84670300_wp, 0.74414330_wp, & 1.02173465_wp, 0.98649037_wp, 0.66559832_wp, 1.08350437_wp, 1.26105054_wp, & 0.61374298_wp, 0.85663736_wp, 0.36802245_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 4.21536747_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.25092503_wp, 2.74505650_wp, 1.46355149_wp, -0.30801015_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.21382828_wp, & 2.85215478_wp, 2.08586405_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_methanol = gbsa_parameter ( & 32.70000000_wp, & 32.04000000_wp, & 0.79200000_wp, & 1.66003361_wp, & 1.08058328_wp, & 2.47547456_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.15883854_wp, -0.08489676_wp, -6.19150578_wp, -17.34818113_wp, -2.16450184_wp, & -2.41928336_wp, -2.09250314_wp, 0.08009064_wp, 0.09231303_wp, -0.10961343_wp, & -3.71341215_wp, -1.03737823_wp, -1.84333839_wp, 0.32165527_wp, -1.39958467_wp, & -1.59264452_wp, -1.16811046_wp, -0.99317649_wp, -3.31190335_wp, -9.07931008_wp, & -7.46009442_wp, -4.68809582_wp, -5.33324810_wp, -3.46147417_wp, -3.32816812_wp, & 1.08658130_wp, 10.00917344_wp, -1.63541603_wp, -1.74976633_wp, -3.33574171_wp, & -2.76257240_wp, -1.59630173_wp, -1.89641826_wp, -1.19638371_wp, -1.55115682_wp, & -1.07629721_wp, -3.36260929_wp, -10.88581368_wp, -8.37014419_wp, -0.08461763_wp, & -5.86923780_wp, -3.61454676_wp, -3.53195625_wp, -3.66518218_wp, -1.71753606_wp, & -1.44785600_wp, -1.98342667_wp, -1.95568677_wp, -3.29192109_wp, -1.57241888_wp, & -1.77179655_wp, -1.86523585_wp, -2.15610833_wp, -0.98122873_wp, -3.57188311_wp, & -6.16452009_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.04478959_wp, -4.54489752_wp, 4.29067433_wp, -4.17192593_wp, & -1.64076232_wp, -2.32526625_wp, -0.75662991_wp, -0.90385530_wp, -2.51763493_wp, & -1.85485514_wp, -0.96014493_wp, -0.59400861_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.66734117_wp, 0.30000000_wp, 0.30000000_wp, 0.92476227_wp, & 0.57913331_wp, 0.70841493_wp, 0.30000000_wp, 0.62979186_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 0.68727478_wp, 0.89791803_wp, 0.30000000_wp, & 0.30000000_wp, 0.72026418_wp, 0.11959209_wp, 0.30000000_wp, 1.05739468_wp, & 1.08100951_wp, 1.05255421_wp, 1.19979404_wp, 1.10394208_wp, 1.22055934_wp, & 1.33316412_wp, 1.06388051_wp, 1.13562868_wp, 1.00404400_wp, 0.42063679_wp, & 1.13731433_wp, 0.71952599_wp, 1.12219028_wp, 1.02909322_wp, 0.56687555_wp, & 1.12191212_wp, 0.30000000_wp, 1.00073021_wp, 1.40232008_wp, 0.62162675_wp, & 1.25434250_wp, 0.30000000_wp, 1.32082304_wp, 1.44966217_wp, 1.27758140_wp, & 1.21596161_wp, 1.28170823_wp, 0.60166517_wp, 0.83425879_wp, 0.30000000_wp, & 0.49853397_wp, 0.70709437_wp, 1.45485315_wp, 1.01437992_wp, 0.30000000_wp, & 0.82700576_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.29507907_wp, 1.13915241_wp, 0.74105172_wp, 1.31265698_wp, & 1.29112147_wp, 1.43939838_wp, 1.16855363_wp, 1.07319850_wp, 0.37117984_wp, & 0.50699717_wp, 0.74663209_wp, 0.38505688_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.45931259_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00797465_wp, 2.98775273_wp, 1.51391089_wp, 0.51134039_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.79185940_wp, & 0.09199181_wp, 1.93913555_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_methanol = gbsa_parameter ( & 32.70000000_wp, & 32.04000000_wp, & 0.79200000_wp, & 1.73392084_wp, & 0.87271356_wp, & 2.14415416_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.22731725_wp, -0.05840543_wp, -7.57808005_wp, -20.49635710_wp, -2.43635602_wp, & -2.31465954_wp, -2.41373084_wp, -0.23687497_wp, 0.18028336_wp, -0.13111834_wp, & -5.43098318_wp, -2.95494511_wp, -2.19670548_wp, 0.09772361_wp, -1.78650051_wp, & -1.94820042_wp, -1.43799213_wp, -1.59421888_wp, -1.59957634_wp, -9.98284350_wp, & -8.63181710_wp, -8.41442400_wp, -5.61938193_wp, -4.84614336_wp, -1.54887725_wp, & -3.11117655_wp, 16.33304443_wp, -2.62977385_wp, -2.33654934_wp, -3.93508000_wp, & -2.91886591_wp, -1.84305697_wp, -2.07505554_wp, -1.62140702_wp, -2.03633810_wp, & -1.25557005_wp, -4.13589213_wp, -12.98871681_wp, -8.34445653_wp, -2.72518965_wp, & -5.29323223_wp, -3.88773494_wp, 10.29807513_wp, -0.18415248_wp, 0.02202089_wp, & -2.44646103_wp, -1.97876669_wp, -3.22901909_wp, -3.81630951_wp, -1.59081214_wp, & -1.99674798_wp, -1.93416946_wp, -2.33169530_wp, -0.93216626_wp, -4.73045545_wp, & -9.01351891_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.47414131_wp, -4.71227817_wp, 5.31514701_wp, -1.44668437_wp, & 0.78799283_wp, -0.92183349_wp, -0.89248862_wp, -0.86254506_wp, -1.79683542_wp, & -2.60344037_wp, -1.39843902_wp, -2.18293845_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.67405487_wp, 1.63951416_wp, 0.30000000_wp, 0.30000000_wp, 1.12641169_wp, & 0.77394235_wp, 0.30000000_wp, 0.30000000_wp, 0.50623044_wp, 1.37846363_wp, & 0.30000000_wp, 1.10256536_wp, 1.04564950_wp, 0.57029573_wp, 0.67003236_wp, & 0.30000000_wp, 0.80000000_wp, 0.30000000_wp, 0.15130042_wp, 0.53017972_wp, & 1.12327610_wp, 1.02991228_wp, 1.22431981_wp, 1.43945290_wp, 1.63822260_wp, & 1.65177181_wp, 1.67152823_wp, 1.24411539_wp, 0.30000000_wp, 0.30000000_wp, & 0.77956292_wp, 0.70148954_wp, 0.72480617_wp, 1.00956254_wp, 1.69126028_wp, & 0.55891299_wp, 0.30000000_wp, 0.30000000_wp, 1.00653144_wp, 0.96100944_wp, & 1.37980820_wp, 1.53570924_wp, 1.68599042_wp, 1.75002342_wp, 1.35770722_wp, & 0.50214036_wp, 1.34206552_wp, 0.30000000_wp, 0.84645239_wp, 0.07451237_wp, & 1.07338707_wp, 0.82397710_wp, 1.10240701_wp, 1.20780830_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.36104945_wp, 1.34236764_wp, 1.43226124_wp, 1.25763922_wp, & 1.52355750_wp, 1.22721070_wp, 0.55013087_wp, 0.40106340_wp, 0.98653094_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.53270256_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 3.36555835_wp, 2.99089414_wp, 1.12505368_wp, 0.06233159_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.87837522_wp, & 0.64906135_wp, 0.11908382_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_nitromethane.fh000066400000000000000000000377561465000664200211640ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_nitromethane = gbsa_parameter ( & 36.56200000_wp, & 61.04000000_wp, & 1.14000000_wp, & 1.68063993_wp, & 0.96551446_wp, & 3.48634027_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.28581082_wp, 0.27108435_wp, -6.61551802_wp, -14.84822065_wp, -2.38692511_wp, & -2.19639762_wp, -1.84351387_wp, 0.19927001_wp, -0.02527662_wp, 0.24064970_wp, & -3.65688690_wp, -2.60210924_wp, -1.90621058_wp, 0.88472679_wp, -1.97914574_wp, & -2.29535044_wp, -1.55054664_wp, -0.68037090_wp, -3.56950766_wp, -8.84845671_wp, & -3.21242227_wp, -3.08630839_wp, -3.79760794_wp, -3.18617980_wp, -4.35823038_wp, & -5.02422817_wp, 5.14633494_wp, -3.05353973_wp, -2.37496444_wp, -3.17250562_wp, & -3.59054893_wp, -0.64794863_wp, -2.14501249_wp, -1.79848609_wp, -2.09774097_wp, & -0.68631636_wp, -3.08590419_wp, -11.16347212_wp, -10.98193865_wp, 0.23496116_wp, & -3.82322676_wp, 0.96010163_wp, -2.13930728_wp, -2.68830054_wp, -1.71485621_wp, & -2.44904696_wp, -1.80830088_wp, -2.29250487_wp, -3.67115032_wp, -1.11736877_wp, & -1.72476061_wp, -1.88093739_wp, -2.57822821_wp, -0.56405451_wp, -2.78363745_wp, & -5.70898819_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.26736237_wp, -3.56687418_wp, 0.27228641_wp, 1.30358931_wp, & -1.59456691_wp, -1.85840856_wp, -0.61354549_wp, -1.11249055_wp, -1.36455002_wp, & -1.85504241_wp, 0.00000000_wp, -0.64688386_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.56314183_wp, 1.77947592_wp, 0.70369726_wp, 0.86609748_wp, 0.86131597_wp, & 0.80642051_wp, 0.30093513_wp, 0.30000000_wp, 0.61359154_wp, 0.98572302_wp, & 0.14942839_wp, 0.30000000_wp, 0.97919858_wp, 0.87362989_wp, 0.91131170_wp, & 0.77181330_wp, 0.82337587_wp, 0.93620986_wp, 0.58580079_wp, 0.30000000_wp, & 1.00975751_wp, 1.07599883_wp, 1.14627948_wp, 1.33667414_wp, 1.25769739_wp, & 1.13309047_wp, 1.02862971_wp, 0.92066477_wp, 0.91717073_wp, 0.30000000_wp, & 0.98374894_wp, 0.70465720_wp, 1.13585625_wp, 0.97397057_wp, 1.02348061_wp, & 0.04789155_wp, 0.30000000_wp, 0.30000000_wp, 1.05596541_wp, 1.09701837_wp, & 1.05950506_wp, 1.17672462_wp, 1.23292016_wp, 1.15583088_wp, 1.09655217_wp, & 0.85887114_wp, 0.83406987_wp, 0.64062112_wp, 0.92915123_wp, 0.79897869_wp, & 1.04850908_wp, 0.81666190_wp, 1.48442378_wp, 0.87375456_wp, 0.99980196_wp, & 0.44285750_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.01310412_wp, 1.06641216_wp, 1.10106032_wp, 0.82315984_wp, & 1.15280574_wp, 1.08341730_wp, 0.60121945_wp, 1.01361080_wp, 0.98952943_wp, & 0.75214247_wp, 1.00000000_wp, 0.50198596_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 1.96943822_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_nitromethane = gbsa_parameter ( & 36.56200000_wp, & 61.04000000_wp, & 1.14000000_wp, & 1.70029849_wp, & 0.25325726_wp, & 1.51623302_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.47954453_wp, 0.38952459_wp, -7.99375919_wp, -22.35078225_wp, -2.91089286_wp, & -2.31214284_wp, -5.72766908_wp, -2.56534156_wp, 0.12654011_wp, 0.29685423_wp, & -5.15086929_wp, -3.73148185_wp, -1.47444504_wp, 0.88472679_wp, -1.70086816_wp, & -2.23408026_wp, -1.39779591_wp, -0.41947036_wp, -3.67595497_wp, -8.84845671_wp, & -3.21242227_wp, -3.08630839_wp, -4.49485623_wp, 2.50659683_wp, -4.35823038_wp, & 3.72961758_wp, 16.30898893_wp, -0.61183584_wp, -1.48392732_wp, -4.82145932_wp, & -3.59054893_wp, -0.64794863_wp, -2.48330309_wp, -1.48852864_wp, -1.54446697_wp, & -0.49591744_wp, -3.48949272_wp, -11.16347212_wp, -10.98193865_wp, -2.30355673_wp, & -5.52666306_wp, -2.94829269_wp, 2.64731036_wp, -1.63047574_wp, 0.40465711_wp, & -2.80106522_wp, -2.23096480_wp, -3.04992350_wp, -3.84516620_wp, -0.78652326_wp, & -2.15576776_wp, -2.16532595_wp, -2.12183124_wp, -0.41186652_wp, -5.46492125_wp, & -8.41525424_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.89300514_wp, -4.77046824_wp, 5.60494472_wp, 5.59934195_wp, & -0.06192965_wp, -0.19372051_wp, -0.76424414_wp, -0.62242422_wp, -2.71154153_wp, & -2.37541089_wp, -0.40184269_wp, -1.44436799_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.54545897_wp, 1.81867594_wp, 0.30000000_wp, 0.80637882_wp, 0.90063169_wp, & 0.84417780_wp, 0.55326728_wp, 0.30000000_wp, 0.62755862_wp, 0.30090875_wp, & 0.30000000_wp, 1.08266495_wp, 1.01141441_wp, 0.87362989_wp, 0.78614730_wp, & 0.94616088_wp, 0.76931269_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 1.00975751_wp, 1.07599883_wp, 1.09618488_wp, 1.39578535_wp, 1.25769739_wp, & 1.47835942_wp, 0.14034901_wp, 0.05435367_wp, 0.30000000_wp, 0.61039860_wp, & 0.98374894_wp, 0.70465720_wp, 0.91158866_wp, 0.90365475_wp, 0.86995096_wp, & 0.85040817_wp, 0.30000000_wp, 0.30000000_wp, 1.05596541_wp, 0.30000000_wp, & 1.14094110_wp, 1.30074682_wp, 1.30773420_wp, 1.28373226_wp, 1.32597636_wp, & 0.88357203_wp, 0.77252305_wp, 1.08651889_wp, 0.85311149_wp, 0.30000000_wp, & 0.93716128_wp, 0.95357198_wp, 1.01760593_wp, 0.91464786_wp, 0.99892740_wp, & 0.95075944_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.23243197_wp, 1.00100748_wp, 0.30014100_wp, 0.97529690_wp, & 1.30486029_wp, 1.22948266_wp, 0.97712571_wp, 0.85423836_wp, 0.30000000_wp, & 0.70334223_wp, 0.99403972_wp, 0.59349783_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 2.65877401_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_nitromethane = gbsa_parameter ( & 36.56200000_wp, & 61.04000000_wp, & 1.14000000_wp, & 1.82279964_wp, & -0.42807929_wp, & -0.07234167_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.63718231_wp, 2.85181314_wp, -9.12060887_wp, -28.12097075_wp, -3.47696016_wp, & -2.10876305_wp, -13.12589743_wp, -7.52553613_wp, 2.69767202_wp, 1.58982082_wp, & -8.37396785_wp, -5.49417594_wp, -1.72489194_wp, 1.52353059_wp, -1.20815279_wp, & -3.23552337_wp, -1.26047593_wp, -1.82522712_wp, -7.43017442_wp, -11.21711890_wp, & 4.64552202_wp, -3.43943145_wp, -1.43770697_wp, 12.05630461_wp, 21.84284748_wp, & 9.74847932_wp, 11.76459600_wp, -1.08156587_wp, -1.82124655_wp, -7.84728019_wp, & -3.92718926_wp, -0.76146570_wp, -2.72000425_wp, -2.38739485_wp, -3.31616057_wp, & -0.88373821_wp, -5.94765279_wp, -17.56443903_wp, -5.54410150_wp, -2.94759916_wp, & -1.34232207_wp, 9.01995797_wp, 7.61688633_wp, 5.47239300_wp, 2.42254649_wp, & -5.59761474_wp, -2.46541688_wp, -1.94213339_wp, -3.42236733_wp, -0.77041606_wp, & -2.49985596_wp, -1.76837899_wp, -4.15848233_wp, -0.87258039_wp, -6.11276352_wp, & -10.36171225_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -5.44892264_wp, -2.31044768_wp, 7.22961496_wp, 1.23034981_wp, & 7.19252836_wp, 6.59175974_wp, -1.75548599_wp, 0.33870048_wp, -4.32549176_wp, & -2.25930373_wp, -0.26088792_wp, -3.17355966_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.68927726_wp, 0.30000000_wp, 0.30000000_wp, 1.02371922_wp, & 0.94287892_wp, 0.70727003_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 1.02717204_wp, 0.30000000_wp, 0.60720564_wp, & 0.98356507_wp, 1.31749012_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.27624583_wp, 1.20685722_wp, 1.07394090_wp, 1.26397134_wp, 1.48419898_wp, & 1.42298549_wp, 1.33943591_wp, 1.55130470_wp, 0.06290991_wp, 0.30000000_wp, & 0.83906370_wp, 0.74911661_wp, 0.89160038_wp, 1.01918506_wp, 1.69744578_wp, & 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 1.37125429_wp, 1.00758499_wp, 1.32047549_wp, 1.47463318_wp, 1.18474857_wp, & 1.18822637_wp, 0.30000000_wp, 0.30000000_wp, 0.89241273_wp, 0.30000000_wp, & 0.93355921_wp, 1.07604937_wp, 1.33449120_wp, 1.12631959_wp, 0.30000000_wp, & 0.09496175_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.01129663_wp, 1.28372831_wp, 0.94575836_wp, 1.15361627_wp, & 1.40675124_wp, 1.12140589_wp, 1.15513974_wp, 0.80000000_wp, 0.80000000_wp, & 1.18868981_wp, 1.11360128_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.79221818_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_octanol.fh000066400000000000000000000377401465000664200201170ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_octanol = gbsa_parameter ( & 9.86290000_wp, & 130.23000000_wp, & 0.83000000_wp, & 1.89008181_wp, & 1.04087323_wp, & 1.99736739_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.76853673_wp, 0.17843023_wp, -6.79441620_wp, -6.36099145_wp, -1.63081263_wp, & -2.09319645_wp, 0.11222878_wp, 1.30353518_wp, 0.64944562_wp, -0.06744570_wp, & -6.16107940_wp, -2.47166764_wp, -2.48699350_wp, -0.93234775_wp, 0.36731388_wp, & -1.42444050_wp, -1.43883538_wp, -0.90941814_wp, -1.70120207_wp, 0.00000000_wp, & 0.00000000_wp, -1.54577684_wp, -3.50408387_wp, -4.72018561_wp, -4.90742118_wp, & -4.42099347_wp, 3.33354735_wp, -2.30249689_wp, -1.90106774_wp, -3.34574069_wp, & 0.00000000_wp, -1.43383338_wp, -2.36444066_wp, -1.78416856_wp, -1.77808816_wp, & -0.99564089_wp, -1.86159529_wp, 0.00000000_wp, 0.00000000_wp, 0.85244845_wp, & -3.73024913_wp, 0.47370492_wp, -8.40452302_wp, -0.55231458_wp, -0.73982207_wp, & -2.56584518_wp, -1.93830122_wp, -1.98507803_wp, -2.93897358_wp, -1.51899863_wp, & -2.25663985_wp, -2.20850448_wp, -1.92000223_wp, -1.11707828_wp, -1.16891329_wp, & -2.35049175_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.57767604_wp, -4.31330078_wp, 0.62615256_wp, -8.40927076_wp, & -2.20615369_wp, -3.66522222_wp, -2.35062195_wp, -1.91739734_wp, -1.43745587_wp, & -2.11010728_wp, -2.33666432_wp, -1.49450431_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.77678001_wp, 0.30000000_wp, 0.94954093_wp, 0.97236992_wp, 0.93124768_wp, & 0.69445593_wp, 0.41637344_wp, 0.88868347_wp, 0.30000000_wp, 0.82238863_wp, & 0.30000000_wp, 0.96899584_wp, 0.96594152_wp, 0.73861715_wp, 0.96435493_wp, & 1.01922948_wp, 0.30000000_wp, 1.23035547_wp, 0.30000000_wp, 0.00000000_wp, & 0.00000000_wp, 1.05324997_wp, 1.16205614_wp, 0.82502715_wp, 1.17511531_wp, & 0.95048585_wp, 0.76061106_wp, 1.26873947_wp, 0.97517448_wp, 0.63369715_wp, & 1.12420265_wp, 0.59746805_wp, 1.13830302_wp, 1.19537265_wp, 1.10831740_wp, & 0.07254205_wp, 0.30000000_wp, 0.00000000_wp, 0.00000000_wp, 1.28995233_wp, & 0.93699601_wp, 1.41639763_wp, 0.96712506_wp, 1.00632838_wp, 0.91343337_wp, & 1.07757185_wp, 1.19217686_wp, 0.98416838_wp, 0.91034327_wp, 0.87203717_wp, & 1.05671115_wp, 0.84906565_wp, 1.51523606_wp, 1.03635561_wp, 0.83857057_wp, & 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 0.99887710_wp, 0.93845409_wp, 1.31335414_wp, 0.95227760_wp, & 0.85955997_wp, 1.32138445_wp, 0.84490295_wp, 0.94359702_wp, 1.25128233_wp, & 0.69793733_wp, 0.86483994_wp, 1.09113408_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 4.85005457_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 5.06202445_wp, 0.73683626_wp, 0.55129888_wp, 1.93374434_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 8.12027630_wp, & 3.88523989_wp, 2.17569656_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_octanol = gbsa_parameter ( & 9.86290000_wp, & 130.23000000_wp, & 0.83000000_wp, & 1.58983390_wp, & 0.49307217_wp, & 1.46816470_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.99751210_wp, 0.14126340_wp, -5.94420799_wp, -6.21933351_wp, -1.91336597_wp, & -2.58084256_wp, -1.39167721_wp, 1.18610532_wp, 0.66287534_wp, -0.02352835_wp, & -11.28613227_wp, -3.04087824_wp, -2.34203056_wp, -0.13651019_wp, 3.00190223_wp, & -1.14716215_wp, -1.38358737_wp, -0.75196120_wp, -0.82964249_wp, -2.61116785_wp, & -4.35500206_wp, -1.54577684_wp, -4.58452949_wp, -8.81484099_wp, -4.73458013_wp, & -6.00637700_wp, -4.65653689_wp, -1.74048544_wp, -1.42017360_wp, -3.92383157_wp, & -3.04313605_wp, -1.72539307_wp, -2.93434489_wp, -1.39984928_wp, -1.71850451_wp, & -0.87425568_wp, -1.93902191_wp, -3.86160814_wp, -4.52377738_wp, 3.65228470_wp, & -3.56700546_wp, -3.33888912_wp, -7.82820091_wp, -6.18641633_wp, -1.51355814_wp, & -1.89776883_wp, -2.53294592_wp, -2.52832288_wp, -3.22643150_wp, -1.41870327_wp, & -2.75152789_wp, -2.57548249_wp, -2.25886984_wp, -0.78149273_wp, -1.84324509_wp, & -4.72184513_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 1.24832154_wp, -2.29708010_wp, -0.59154657_wp, -7.19400147_wp, & -5.92283414_wp, -2.62344386_wp, -2.44415941_wp, -2.04678953_wp, -2.25621066_wp, & -2.59752403_wp, -2.26874279_wp, -1.73826293_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.60595605_wp, 1.50092262_wp, 0.30000000_wp, 0.88335269_wp, 0.95929612_wp, & 0.71841955_wp, 0.30000000_wp, 0.97405294_wp, 0.68654417_wp, 1.67610880_wp, & 1.26953387_wp, 1.02342209_wp, 0.92816603_wp, 0.85331623_wp, 1.08775462_wp, & 1.17022711_wp, 0.03352880_wp, 1.11273480_wp, 0.30000000_wp, 1.26136129_wp, & 0.99810251_wp, 1.05324997_wp, 1.19891417_wp, 1.15274461_wp, 1.14151588_wp, & 1.12131571_wp, 1.45576586_wp, 1.26892081_wp, 0.99905738_wp, 1.19671061_wp, & 1.12420265_wp, 0.68616739_wp, 1.09094258_wp, 1.25179022_wp, 0.89916614_wp, & 1.08812054_wp, 0.30000000_wp, 0.68020607_wp, 1.54032209_wp, 0.98448430_wp, & 1.18532041_wp, 1.56616088_wp, 1.03875963_wp, 1.29493511_wp, 1.19846948_wp, & 1.16870153_wp, 1.26440981_wp, 1.18601017_wp, 0.91262881_wp, 0.84986655_wp, & 1.07665288_wp, 0.30000000_wp, 0.74665903_wp, 0.92072223_wp, 0.30000000_wp, & 1.02176174_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.25958770_wp, 1.00757395_wp, 1.36792732_wp, 1.19710104_wp, & 1.09977357_wp, 1.37108016_wp, 1.18284767_wp, 1.09762567_wp, 1.32310198_wp, & 0.81664106_wp, 0.87125841_wp, 1.10653215_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 6.95344958_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 4.25383208_wp, 3.30143242_wp, 1.63706074_wp, 1.30661877_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.99388076_wp, & 1.99734857_wp, 0.39402401_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_octanol = gbsa_parameter ( & 9.86290000_wp, & 130.23000000_wp, & 0.83000000_wp, & 1.58983390_wp, & 0.49307217_wp, & 1.46816470_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.99751210_wp, 0.14126340_wp, -5.94420799_wp, -6.21933351_wp, -1.91336597_wp, & -2.58084256_wp, -1.39167721_wp, 1.18610532_wp, 0.66287534_wp, -0.02352835_wp, & -11.28613227_wp, -3.04087824_wp, -2.34203056_wp, -0.13651019_wp, 3.00190223_wp, & -1.14716215_wp, -1.38358737_wp, -0.75196120_wp, -0.82964249_wp, -2.61116785_wp, & -4.35500206_wp, -1.54577684_wp, -4.58452949_wp, -8.81484099_wp, -4.73458013_wp, & -6.00637700_wp, -4.65653689_wp, -1.74048544_wp, -1.42017360_wp, -3.92383157_wp, & -3.04313605_wp, -1.72539307_wp, -2.93434489_wp, -1.39984928_wp, -1.71850451_wp, & -0.87425568_wp, -1.93902191_wp, -3.86160814_wp, -4.52377738_wp, 3.65228470_wp, & -3.56700546_wp, -3.33888912_wp, -7.82820091_wp, -6.18641633_wp, -1.51355814_wp, & -1.89776883_wp, -2.53294592_wp, -2.52832288_wp, -3.22643150_wp, -1.41870327_wp, & -2.75152789_wp, -2.57548249_wp, -2.25886984_wp, -0.78149273_wp, -1.84324509_wp, & -4.72184513_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 1.24832154_wp, -2.29708010_wp, -0.59154657_wp, -7.19400147_wp, & -5.92283414_wp, -2.62344386_wp, -2.44415941_wp, -2.04678953_wp, -2.25621066_wp, & -2.59752403_wp, -2.26874279_wp, -1.73826293_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.60595605_wp, 1.50092262_wp, 0.30000000_wp, 0.88335269_wp, 0.95929612_wp, & 0.71841955_wp, 0.30000000_wp, 0.97405294_wp, 0.68654417_wp, 1.67610880_wp, & 1.26953387_wp, 1.02342209_wp, 0.92816603_wp, 0.85331623_wp, 1.08775462_wp, & 1.17022711_wp, 0.03352880_wp, 1.11273480_wp, 0.30000000_wp, 1.26136129_wp, & 0.99810251_wp, 1.05324997_wp, 1.19891417_wp, 1.15274461_wp, 1.14151588_wp, & 1.12131571_wp, 1.45576586_wp, 1.26892081_wp, 0.99905738_wp, 1.19671061_wp, & 1.12420265_wp, 0.68616739_wp, 1.09094258_wp, 1.25179022_wp, 0.89916614_wp, & 1.08812054_wp, 0.30000000_wp, 0.68020607_wp, 1.54032209_wp, 0.98448430_wp, & 1.18532041_wp, 1.56616088_wp, 1.03875963_wp, 1.29493511_wp, 1.19846948_wp, & 1.16870153_wp, 1.26440981_wp, 1.18601017_wp, 0.91262881_wp, 0.84986655_wp, & 1.07665288_wp, 0.30000000_wp, 0.74665903_wp, 0.92072223_wp, 0.30000000_wp, & 1.02176174_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.25958770_wp, 1.00757395_wp, 1.36792732_wp, 1.19710104_wp, & 1.09977357_wp, 1.37108016_wp, 1.18284767_wp, 1.09762567_wp, 1.32310198_wp, & 0.81664106_wp, 0.87125841_wp, 1.10653215_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 6.95344958_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 4.25383208_wp, 3.30143242_wp, 1.63706074_wp, 1.30661877_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.99388076_wp, & 1.99734857_wp, 0.39402401_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_phenol.fh000066400000000000000000000377341465000664200177500ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_phenol = gbsa_parameter ( & 12.40000000_wp, & 94.11000000_wp, & 1.07000000_wp, & 1.39805723_wp, & 1.05515782_wp, & 2.30630191_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.95096959_wp, -0.08097553_wp, -7.20122684_wp, -16.19753975_wp, -2.30652608_wp, & -2.20323289_wp, 2.30972413_wp, 2.80848051_wp, 1.90503341_wp, -0.12802412_wp, & -3.58175411_wp, -2.27359996_wp, -2.05943278_wp, 1.17369466_wp, -2.12719781_wp, & -1.59963140_wp, -1.27352419_wp, -1.08456532_wp, -3.57363782_wp, -10.49749479_wp, & -7.16133016_wp, -1.81547354_wp, 0.08318485_wp, 2.44506024_wp, -2.94976724_wp, & -4.72157520_wp, 0.00000000_wp, -2.28943468_wp, -1.93314810_wp, -2.26065276_wp, & -3.09862387_wp, -2.65605700_wp, -2.14118435_wp, -1.65756951_wp, -1.88786322_wp, & -1.10931017_wp, -3.40703862_wp, -11.01027657_wp, -7.53075769_wp, 4.81445131_wp, & 2.21742110_wp, -1.80598377_wp, 2.09404174_wp, -2.06413174_wp, -0.25790251_wp, & -2.16728510_wp, -1.69356518_wp, 0.36311167_wp, -4.17034365_wp, -1.72085430_wp, & -1.91581993_wp, -1.82997371_wp, -2.31480862_wp, -0.92147199_wp, -2.64305628_wp, & -8.82998972_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 1.66230600_wp, 0.72729993_wp, 5.70144459_wp, 6.41329547_wp, & -1.50357566_wp, -0.73860953_wp, -0.87677442_wp, -1.12454939_wp, -0.68821050_wp, & -1.85370387_wp, 0.00000000_wp, 0.25152858_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.88607697_wp, 1.91213007_wp, 1.06793871_wp, 0.80394117_wp, 0.84778556_wp, & 0.64481729_wp, 0.30000000_wp, 0.75808554_wp, 0.75260812_wp, 0.63199006_wp, & 0.30000000_wp, 0.64549392_wp, 0.98655858_wp, 0.70542229_wp, 0.62587988_wp, & 0.78957381_wp, 0.81216659_wp, 0.96032981_wp, 0.30000000_wp, 1.08425669_wp, & 0.73486167_wp, 1.04153584_wp, 1.16369012_wp, 1.13577972_wp, 1.15322715_wp, & 1.12078929_wp, 1.00000000_wp, 1.06248302_wp, 1.17524045_wp, 0.80226939_wp, & 1.03918370_wp, 0.98118038_wp, 1.15596451_wp, 1.05103397_wp, 1.16382568_wp, & 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.06874772_wp, & 1.04191520_wp, 0.99868109_wp, 1.19817189_wp, 1.11601368_wp, 1.00224104_wp, & 1.22717877_wp, 1.06536408_wp, 0.85978496_wp, 0.92473871_wp, 0.72304989_wp, & 1.01883584_wp, 0.91948721_wp, 1.20203076_wp, 0.73017616_wp, 1.01451706_wp, & 0.84069173_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 0.92201529_wp, 0.97341554_wp, 0.94103867_wp, 0.76975223_wp, & 1.04260805_wp, 1.01795266_wp, 1.05824645_wp, 1.20417784_wp, 1.06980309_wp, & 0.73654769_wp, 1.00000000_wp, 0.78706578_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.28671618_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.28516799_wp, 4.43481852_wp, 2.41866090_wp, 3.85482451_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.86208720_wp, & 4.48562017_wp, 0.50308311_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_phenol = gbsa_parameter ( & 12.40000000_wp, & 94.11000000_wp, & 1.07000000_wp, & 1.29875185_wp, & 1.18848348_wp, & 1.52339711_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.96839923_wp, -0.00900322_wp, -5.58352520_wp, -17.67562525_wp, -1.91227300_wp, & -2.05126808_wp, -2.03602629_wp, 0.14465721_wp, 0.82724006_wp, -0.10703607_wp, & -3.55307037_wp, -2.06307394_wp, -1.09876276_wp, 1.17369466_wp, -1.70191289_wp, & -1.33447061_wp, -0.57641270_wp, -1.01075068_wp, -2.88120550_wp, -10.49749479_wp, & -7.16133016_wp, -1.81547354_wp, -4.97224150_wp, -2.63002803_wp, -1.29258922_wp, & 0.57687093_wp, 0.00000000_wp, -0.39543776_wp, -0.95163672_wp, -2.74863366_wp, & -3.09862387_wp, -1.38820677_wp, -1.83557031_wp, -0.85345969_wp, -1.43511796_wp, & -1.04909364_wp, -3.62341517_wp, -11.01027657_wp, -7.53075769_wp, 1.83364257_wp, & -6.66701430_wp, -1.80598377_wp, -0.02824780_wp, -4.04091704_wp, -0.84747254_wp, & -1.16957244_wp, -1.78343067_wp, -2.71656682_wp, -3.82893776_wp, -1.47390709_wp, & -1.65873077_wp, -1.72434474_wp, -2.02651720_wp, -0.95822200_wp, -3.97555323_wp, & -9.27732995_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.13556388_wp, -5.02103977_wp, 10.45055312_wp, 0.90327146_wp, & -1.96126586_wp, -1.97086444_wp, -0.42030415_wp, -0.66030833_wp, -2.41319691_wp, & -1.53856791_wp, -0.65689063_wp, -0.67200346_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.59187702_wp, 0.30000000_wp, 0.76775826_wp, 0.79943133_wp, 0.76401539_wp, & 0.29587189_wp, 0.72550165_wp, 1.05554190_wp, 0.89719313_wp, 0.30000000_wp, & 0.30000000_wp, 1.09268922_wp, 0.98648472_wp, 0.70542229_wp, 0.37763231_wp, & 1.06429459_wp, 1.51943692_wp, 1.15277819_wp, 0.30000000_wp, 1.08425669_wp, & 0.73486167_wp, 1.04153584_wp, 1.12843007_wp, 1.49573736_wp, 1.14841065_wp, & 1.28556943_wp, 1.00000000_wp, 0.85503425_wp, 0.81217971_wp, 1.20751137_wp, & 1.03918370_wp, 0.76807984_wp, 1.05362080_wp, 0.95541971_wp, 0.07651436_wp, & 1.38094206_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.76974940_wp, & 1.20584949_wp, 0.99868109_wp, 1.22358411_wp, 1.38842844_wp, 1.15301205_wp, & 1.21724323_wp, 1.04033395_wp, 1.36333247_wp, 0.87900885_wp, 0.30000000_wp, & 1.08369143_wp, 0.85168772_wp, 0.20788426_wp, 1.26408986_wp, 0.30000000_wp, & 1.01146385_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.24585931_wp, 1.05975023_wp, 0.61491811_wp, 0.76996490_wp, & 1.16306253_wp, 1.38575810_wp, 1.22563783_wp, 1.08568538_wp, 0.12982227_wp, & 0.40091242_wp, 1.00917281_wp, 0.79104123_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 3.25508042_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & -0.00337953_wp, 2.93395996_wp, 1.50994779_wp, 0.51818401_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98710351_wp, & 2.04284860_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_phenol = gbsa_parameter ( & 12.40000000_wp, & 94.11000000_wp, & 1.07000000_wp, & 1.40265520_wp, & 0.32525092_wp, & 1.03904585_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.36248480_wp, 0.00007519_wp, -9.75541762_wp, -29.14420566_wp, -3.18530326_wp, & -2.42102781_wp, -4.52549545_wp, -2.21888574_wp, 1.35908188_wp, -0.05545110_wp, & -7.18639187_wp, -3.72845502_wp, -2.53050230_wp, 0.89822483_wp, -1.90780498_wp, & -2.30298657_wp, -1.26266396_wp, -1.66799849_wp, -5.92252991_wp, -14.42318116_wp, & -1.49446842_wp, -7.61441698_wp, -6.88390455_wp, 2.29595011_wp, 8.75897052_wp, & 2.58191133_wp, 28.69335773_wp, -1.41512592_wp, -2.66452251_wp, -5.17380662_wp, & -3.61980273_wp, -1.53020003_wp, -2.51881366_wp, -1.63193088_wp, -2.40614967_wp, & -1.26507364_wp, -5.04418102_wp, -19.25037739_wp, -3.98027076_wp, -0.57913460_wp, & -2.71074744_wp, 0.77784745_wp, 7.62868312_wp, 3.47763946_wp, 9.57779975_wp, & -4.62865097_wp, -1.94165926_wp, -4.00965368_wp, -4.99282058_wp, -1.22100761_wp, & -2.56835528_wp, -1.81109847_wp, -2.69995075_wp, -0.65567406_wp, -6.02675810_wp, & -13.45985285_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.38137331_wp, -3.93463797_wp, 3.89107740_wp, 5.22413149_wp, & 5.15000660_wp, 4.96844618_wp, -1.48162065_wp, -0.23218464_wp, -1.80582390_wp, & -3.46978774_wp, -1.19620315_wp, -2.88525407_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.06986589_wp, & 0.84719166_wp, 0.30000000_wp, 1.01358903_wp, 0.56245924_wp, 0.30000000_wp, & 0.30000000_wp, 1.10092035_wp, 1.00349223_wp, 0.30000000_wp, 0.30000000_wp, & 1.11251682_wp, 1.34973241_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.30000000_wp, 0.96240517_wp, 1.19757096_wp, 1.36478258_wp, 1.45305672_wp, & 1.44930280_wp, 1.47331139_wp, 1.73996448_wp, 1.07870522_wp, 0.30000000_wp, & 0.61678898_wp, 0.78219836_wp, 0.88381714_wp, 0.95023831_wp, 1.65836932_wp, & 0.62754275_wp, 0.30000000_wp, 0.30000000_wp, 0.23697554_wp, 0.00974195_wp, & 1.47722504_wp, 1.41805442_wp, 1.40866802_wp, 1.61424890_wp, 0.98391926_wp, & 1.22164932_wp, 1.40590835_wp, 0.30000000_wp, 0.93969463_wp, 0.30000000_wp, & 0.30000000_wp, 0.95914688_wp, 0.44777529_wp, 1.06547900_wp, 0.30000000_wp, & 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.22537500_wp, 1.37799183_wp, 1.31474134_wp, 1.21218027_wp, & 1.39947648_wp, 1.12875687_wp, 1.29046737_wp, 0.44437409_wp, 0.85232365_wp, & 0.80000000_wp, 1.18781542_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ -0.75877703_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 1.00337953_wp, 2.93395996_wp, 1.50994779_wp, 0.51818401_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98710351_wp, & 2.04284860_wp, 1.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_thf.fh000066400000000000000000000377231465000664200172420ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_thf = gbsa_parameter ( & 7.60000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.79184086_wp, & 1.32442970_wp, & 3.91207442_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.17258597_wp, -0.45736783_wp, -5.74541082_wp, -11.85251337_wp, -2.46247235_wp, & -2.27847099_wp, -0.63753448_wp, 0.04721459_wp, -0.39229205_wp, -0.49245144_wp, & -3.56497132_wp, -2.52428589_wp, -2.20333235_wp, 0.29997199_wp, -2.28696123_wp, & -2.09386868_wp, -1.75774507_wp, -1.37172726_wp, -3.10403084_wp, -4.83760959_wp, & 53.37825246_wp, 0.00000000_wp, -3.85335733_wp, -3.75030832_wp, -4.61599760_wp, & -4.36924179_wp, -2.44232391_wp, -3.23273103_wp, -2.52072747_wp, -3.04207198_wp, & -2.87067106_wp, -2.37703525_wp, -2.26552998_wp, -2.02519033_wp, -2.18836500_wp, & -1.39778518_wp, -2.75338769_wp, 9.00662268_wp, 15.03567562_wp, -1.32760194_wp, & -3.45074417_wp, -3.01589359_wp, -4.62746877_wp, -2.96583745_wp, -1.48779717_wp, & -2.54351498_wp, -2.10975451_wp, -1.53190911_wp, -3.27568335_wp, -2.06324121_wp, & -1.90401777_wp, -2.15433966_wp, -2.49595309_wp, -1.37645869_wp, -2.83409103_wp, & -4.36583911_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.58784634_wp, -3.44827070_wp, 0.01780079_wp, -4.25679706_wp, & -1.73210351_wp, -1.94299080_wp, -1.26898503_wp, -1.52604309_wp, -1.68515392_wp, & -2.02221140_wp, -1.32495450_wp, -1.15196295_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.93153648_wp, 0.71992244_wp, 0.94502953_wp, 0.99058490_wp, 0.83607905_wp, & 0.52001179_wp, 0.53600098_wp, 0.66982882_wp, 0.65990714_wp, 0.30000000_wp, & 0.30000000_wp, 0.71773666_wp, 0.98902747_wp, 0.46948059_wp, 0.66084812_wp, & 0.00722892_wp, 0.87198300_wp, 0.30000000_wp, 0.63961749_wp, 0.30000000_wp, & 0.81113833_wp, 0.00000000_wp, 1.17712667_wp, 1.05331388_wp, 1.29270168_wp, & 1.17470175_wp, 0.84429130_wp, 1.15053080_wp, 1.11349115_wp, 0.30000000_wp, & 0.96112231_wp, 0.75799643_wp, 1.15140152_wp, 0.90619588_wp, 0.88908343_wp, & 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.22958093_wp, & 1.11618043_wp, 0.95035360_wp, 1.17716192_wp, 1.12925983_wp, 0.98153387_wp, & 0.95832391_wp, 0.87170924_wp, 0.30000000_wp, 0.86333035_wp, 0.83970523_wp, & 1.07112949_wp, 0.63603863_wp, 1.60816613_wp, 1.29346093_wp, 1.08714135_wp, & 0.57197919_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.05173898_wp, 1.08749559_wp, 0.94909578_wp, 0.86431788_wp, & 1.05745192_wp, 0.97237769_wp, 0.64035583_wp, 1.08698238_wp, 0.86193227_wp, & 0.83154198_wp, 0.85874409_wp, 0.02863080_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 5.43063361_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_thf = gbsa_parameter ( & 7.60000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.73108801_wp, & 1.22908546_wp, & 3.34137214_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.39382608_wp, -0.41673512_wp, -5.24166548_wp, -12.28002293_wp, -2.39879944_wp, & -2.37361122_wp, -2.28412966_wp, -1.29340598_wp, -0.59946682_wp, -0.45617923_wp, & -3.28531560_wp, -2.60390263_wp, -2.01369319_wp, 0.16334916_wp, -2.19322298_wp, & -2.07853613_wp, -1.65297751_wp, -1.34212056_wp, -2.83157992_wp, -5.21371290_wp, & -5.30650410_wp, -4.42395931_wp, -4.20357161_wp, -4.46225699_wp, -2.76811704_wp, & 3.22683787_wp, 4.92263961_wp, -2.07981512_wp, -2.08023751_wp, -3.35541496_wp, & -2.66621144_wp, -2.00734620_wp, -2.22988638_wp, -1.67860150_wp, -1.66179813_wp, & -1.36804717_wp, -2.90001002_wp, -5.88833988_wp, -7.16970264_wp, -0.21731622_wp, & -3.60458626_wp, -3.77610601_wp, -1.40220558_wp, -3.05574179_wp, -1.34006342_wp, & -2.23355539_wp, -2.28942451_wp, -2.90334663_wp, -2.87078852_wp, -1.79385735_wp, & -1.86935973_wp, -2.13111698_wp, -2.21044812_wp, -1.28526914_wp, -3.06455933_wp, & -5.03972111_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.58111347_wp, -2.63438997_wp, 1.92177355_wp, -1.48283989_wp, & -1.33964787_wp, -2.00840956_wp, -1.11872636_wp, -1.29675924_wp, -2.74774148_wp, & -2.00042498_wp, -1.04613567_wp, -1.29528026_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.87250470_wp, 1.10416477_wp, 0.31945941_wp, 0.65872837_wp, 0.79162434_wp, & 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.79792828_wp, 0.30000000_wp, & 0.30000000_wp, 1.02374372_wp, 0.70685905_wp, 0.86421406_wp, 0.58100025_wp, & 0.95186765_wp, 0.76927451_wp, 0.84904260_wp, 0.30000000_wp, 0.30000000_wp, & 1.01186506_wp, 1.07013676_wp, 1.31744070_wp, 1.35550797_wp, 1.25692141_wp, & 1.53278820_wp, 0.86935765_wp, 1.17794267_wp, 0.92855498_wp, 0.30000000_wp, & 1.11570278_wp, 0.72884747_wp, 1.11051328_wp, 1.05780570_wp, 0.61925510_wp, & 1.31374189_wp, 0.30000000_wp, 0.30000000_wp, 1.37177771_wp, 0.98992867_wp, & 1.35774541_wp, 0.77673697_wp, 1.32720260_wp, 1.52379000_wp, 1.26437762_wp, & 1.01132798_wp, 1.25960274_wp, 0.30000000_wp, 0.82622509_wp, 0.67512388_wp, & 1.10710921_wp, 0.30000000_wp, 0.57462767_wp, 1.18921728_wp, 0.66080140_wp, & 0.95565365_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.38799438_wp, 1.17053682_wp, 0.92249293_wp, 0.98656359_wp, & 1.40300471_wp, 1.35177042_wp, 1.02852347_wp, 1.07324743_wp, 0.30000000_wp, & 0.83275069_wp, 0.99004346_wp, 0.51381674_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 8.03952870_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_thf = gbsa_parameter ( & 7.60000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.99165677_wp, & 1.25888923_wp, & 3.07058655_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.32453847_wp, -0.39663455_wp, -5.80378053_wp, -13.01295669_wp, -2.39839565_wp, & -2.26945225_wp, -2.38513133_wp, -2.04766691_wp, -0.19749197_wp, -0.47182870_wp, & -4.38213203_wp, -2.59953971_wp, -2.23565225_wp, -0.57798128_wp, -1.94818508_wp, & -2.25357577_wp, -1.77254453_wp, -1.65553643_wp, -3.64169478_wp, -4.99475115_wp, & -5.48085606_wp, -5.82356611_wp, -4.87219844_wp, -3.87119740_wp, -1.90044639_wp, & -3.04811929_wp, 2.55435167_wp, -2.62076955_wp, -2.49153026_wp, -3.37121631_wp, & -2.55884460_wp, -2.22314777_wp, -2.20085544_wp, -1.92838906_wp, -2.11361924_wp, & -1.44409414_wp, -3.27525156_wp, -6.88115808_wp, -6.98039951_wp, -2.89952744_wp, & -3.16608543_wp, 0.35898378_wp, 0.47105184_wp, -1.28354208_wp, -0.81247734_wp, & -2.48446335_wp, -2.21656571_wp, -3.05873559_wp, -3.18572433_wp, -1.78168615_wp, & -1.88734205_wp, -2.21026436_wp, -2.35274327_wp, -1.31562531_wp, -3.21788483_wp, & -5.37153799_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.20066185_wp, -3.19439229_wp, 11.53482558_wp, 0.75028876_wp, & -0.02608601_wp, -1.65018956_wp, -1.21546006_wp, -1.32024831_wp, -2.27954066_wp, & -2.12350623_wp, -1.18709490_wp, -2.00950713_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.65530183_wp, 0.30000000_wp, 0.30000000_wp, 1.09280921_wp, 0.94888386_wp, & 0.59655237_wp, 0.26564326_wp, 0.09145601_wp, 0.64636936_wp, 0.30000000_wp, & 0.30000000_wp, 1.18156968_wp, 1.05319806_wp, 0.21630750_wp, 0.12957167_wp, & 0.80917776_wp, 1.04381409_wp, 0.30000000_wp, 0.30000000_wp, 1.76749831_wp, & 0.92727753_wp, 1.17115363_wp, 1.34077740_wp, 1.58318563_wp, 1.47021916_wp, & 1.66332166_wp, 1.73554083_wp, 1.37118939_wp, 0.30000000_wp, 0.30000000_wp, & 0.71341493_wp, 0.66637530_wp, 1.00207684_wp, 1.20421706_wp, 1.72541717_wp, & 0.89277197_wp, 0.30000000_wp, 0.30000000_wp, 0.77086843_wp, 1.12764800_wp, & 1.37427720_wp, 1.76363439_wp, 1.55974119_wp, 1.84702618_wp, 1.15001361_wp, & 0.89596437_wp, 0.30000000_wp, 0.30000000_wp, 0.85410076_wp, 0.40189677_wp, & 1.06445318_wp, 0.64895127_wp, 1.58226977_wp, 1.38853205_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.52435244_wp, 1.31671532_wp, 1.68619164_wp, 1.23188782_wp, & 1.51506566_wp, 1.25628205_wp, 0.39697709_wp, 0.28774514_wp, 0.90037372_wp, & 0.80000000_wp, 1.14616045_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.36846215_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_toluene.fh000066400000000000000000000377371465000664200201410ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_toluene = gbsa_parameter ( & 2.37410000_wp, & 92.14000000_wp, & 0.86700000_wp, & 1.49963187_wp, & 0.58238129_wp, & 2.23078369_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.29839779_wp, -0.20750816_wp, -5.81628106_wp, -13.87771988_wp, -2.96559401_wp, & -2.98065969_wp, -1.40443543_wp, -0.13630240_wp, 0.02801080_wp, -0.23620761_wp, & -3.59986435_wp, -2.93684885_wp, -2.51519490_wp, -0.11038174_wp, -3.01421512_wp, & -2.89187840_wp, -1.99751665_wp, -1.26622674_wp, -3.25810702_wp, -4.50401690_wp, & -5.75459479_wp, 0.38719618_wp, -3.37969822_wp, -1.95402010_wp, -3.93895951_wp, & -4.06566393_wp, 3.39329084_wp, -3.14895626_wp, -2.81125373_wp, -3.27524110_wp, & -3.12407109_wp, -2.65008060_wp, -2.64342580_wp, -2.09742646_wp, -2.66762138_wp, & -1.31588527_wp, -2.86531503_wp, -4.70627372_wp, -6.06439745_wp, -1.15089115_wp, & -2.82507829_wp, -0.20430866_wp, -3.79766077_wp, -2.00908470_wp, -3.20699828_wp, & -2.77785098_wp, -2.48142403_wp, -1.94320115_wp, -3.51164962_wp, -2.05041188_wp, & -2.35207739_wp, -2.41120634_wp, -3.09146661_wp, -0.85571368_wp, -0.10486657_wp, & -3.90765956_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.73172934_wp, -3.01908337_wp, -1.00920829_wp, -0.78467517_wp, & -1.37414392_wp, -2.29835901_wp, -1.42494943_wp, -1.60053835_wp, -1.19190629_wp, & -1.95488506_wp, -1.05001514_wp, -1.52779977_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.93485713_wp, 0.78973642_wp, 0.43372003_wp, 0.75647294_wp, & 0.70770029_wp, 0.30000000_wp, 0.30000000_wp, 0.53907845_wp, 1.40074032_wp, & 0.30000000_wp, 0.30000000_wp, 1.00358796_wp, 0.89872575_wp, 0.84209866_wp, & 0.63105926_wp, 0.87814568_wp, 0.94965579_wp, 0.48716376_wp, 0.30000000_wp, & 1.07573145_wp, 0.95213894_wp, 1.13784316_wp, 1.15464687_wp, 1.32566804_wp, & 1.18950124_wp, 0.99082791_wp, 0.95085822_wp, 0.86248121_wp, 0.30000000_wp, & 0.86186396_wp, 0.86020935_wp, 0.91108776_wp, 0.86346577_wp, 1.00063554_wp, & 0.53397119_wp, 0.30000000_wp, 0.30000000_wp, 1.01826696_wp, 1.20706901_wp, & 1.11097009_wp, 0.77116725_wp, 1.28152616_wp, 1.13068043_wp, 1.10569248_wp, & 0.79219594_wp, 0.89811716_wp, 0.30000000_wp, 0.87042514_wp, 0.83028999_wp, & 1.06491407_wp, 0.85463531_wp, 1.54158584_wp, 0.88203029_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.38214496_wp, 1.09984910_wp, 0.77191197_wp, 0.94132359_wp, & 1.17561190_wp, 1.09448130_wp, 0.07257717_wp, 1.06582898_wp, 0.87130183_wp, & 0.69552645_wp, 0.97971119_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_toluene = gbsa_parameter ( & 7.00000000_wp, & 78.11000000_wp, & 0.86700000_wp, & 1.71719241_wp, & 0.09081163_wp, & 1.38563074_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.57713161_wp, -0.34551336_wp, -6.30332548_wp, -18.98649997_wp, -3.66060739_wp, & -3.00030249_wp, -4.17462021_wp, -3.12456571_wp, -0.34762131_wp, -0.34387770_wp, & -3.79758210_wp, -3.48313415_wp, -2.64930731_wp, 0.06877995_wp, -3.21112656_wp, & -3.06348464_wp, -2.09906469_wp, -1.54101094_wp, -2.83099083_wp, -4.98641655_wp, & -4.80452663_wp, -2.01073769_wp, -3.03998118_wp, 2.18902787_wp, 8.35600917_wp, & 2.90721631_wp, 8.20948262_wp, -1.66062338_wp, -1.98564808_wp, -3.87337313_wp, & -3.62089746_wp, -1.89074832_wp, -3.02387557_wp, -2.31730325_wp, -2.83207161_wp, & -1.66381358_wp, -2.90724772_wp, -6.48619927_wp, -9.04057593_wp, -2.91113008_wp, & -3.29996433_wp, -1.51966800_wp, 4.05033533_wp, -0.57755575_wp, 2.41836271_wp, & -2.89821150_wp, -2.83024392_wp, -1.82881890_wp, -3.59606977_wp, -1.61888881_wp, & -2.67083583_wp, -2.76398086_wp, -3.30677278_wp, -1.02925461_wp, -2.53155988_wp, & -5.26980224_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.47869281_wp, -3.86512339_wp, 1.18683963_wp, 3.22740259_wp, & 0.18806102_wp, 1.55354823_wp, -1.75816344_wp, -1.29611030_wp, -2.16555007_wp, & -2.53244490_wp, -1.13144107_wp, -1.80817292_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.52616268_wp, 1.86915069_wp, 0.30000000_wp, 0.78775869_wp, 0.89614831_wp, & 0.91253854_wp, 0.45660103_wp, 0.96435408_wp, 0.59657922_wp, 1.76204982_wp, & 0.08541653_wp, 1.03228913_wp, 0.73804453_wp, 0.91311889_wp, 0.80348462_wp, & 0.89182317_wp, 0.84925544_wp, 0.67075474_wp, 0.03719049_wp, 0.30000000_wp, & 0.93960870_wp, 1.06511743_wp, 1.05875564_wp, 1.09639660_wp, 0.92755875_wp, & 1.26905678_wp, 0.57409504_wp, 0.29086316_wp, 0.00684059_wp, 1.19792739_wp, & 0.95251007_wp, 0.74733021_wp, 1.03881529_wp, 1.20383771_wp, 0.97501677_wp, & 0.95791995_wp, 0.30000000_wp, 0.30000000_wp, 0.94902740_wp, 1.02136500_wp, & 1.02262099_wp, 0.94022824_wp, 1.32204147_wp, 1.21056822_wp, 1.23200391_wp, & 1.17583968_wp, 0.97207478_wp, 1.53729651_wp, 0.87757472_wp, 0.30000000_wp, & 1.05664166_wp, 0.99310287_wp, 0.87799759_wp, 0.94698088_wp, 0.30000000_wp, & 0.89414162_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.04546757_wp, 0.90634017_wp, 0.30000000_wp, 1.18211304_wp, & 1.19646933_wp, 1.11828221_wp, 0.80000000_wp, 0.86706889_wp, 1.26606799_wp, & 0.89753087_wp, 0.95602208_wp, 0.80335480_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_toluene = gbsa_parameter ( & 2.37410000_wp, & 92.14000000_wp, & 0.86700000_wp, & 1.26973394_wp, & 0.51530222_wp, & 1.96472257_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.45057779_wp, -0.19821449_wp, -5.83818641_wp, -15.30976984_wp, -3.09465998_wp, & -2.74303583_wp, -2.54150304_wp, -0.07088761_wp, 0.33028788_wp, -0.22384125_wp, & -4.44706099_wp, -3.09582407_wp, -2.55033672_wp, -0.27630912_wp, -2.41456574_wp, & -2.72647345_wp, -1.91638541_wp, -1.39239081_wp, -3.77306109_wp, -4.93948047_wp, & -2.76939133_wp, -5.84555337_wp, -5.87612965_wp, -3.90940179_wp, -0.17526514_wp, & -5.39874428_wp, -7.20588653_wp, -3.50881702_wp, -2.78632680_wp, -3.97645319_wp, & -3.22614548_wp, -2.28251028_wp, -2.57643007_wp, -1.91599378_wp, -2.72842441_wp, & -1.30759802_wp, -2.21343671_wp, -6.53348045_wp, -5.71347231_wp, -2.23891680_wp, & -5.20285156_wp, 1.86575143_wp, -0.00070874_wp, -1.13075681_wp, 0.07356535_wp, & -3.42630965_wp, -2.53554493_wp, -3.33100728_wp, -3.47942558_wp, -1.67791656_wp, & -2.34624287_wp, -2.28837763_wp, -2.95390376_wp, -0.81534683_wp, -3.10937247_wp, & -5.08083790_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.61281747_wp, -4.80154522_wp, 4.06749277_wp, -1.37070976_wp, & -0.20956541_wp, -2.43889760_wp, -1.39385639_wp, -1.34062073_wp, -1.71533308_wp, & -2.20654261_wp, -1.43453506_wp, -2.28735062_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.69884733_wp, 1.55872064_wp, 0.92079758_wp, 0.19450401_wp, 0.92510051_wp, & 0.61977008_wp, 0.30000000_wp, 0.45592271_wp, 0.59509624_wp, 0.85554218_wp, & 0.30000000_wp, 1.17793967_wp, 0.91453509_wp, 1.01869307_wp, 0.30000000_wp, & 0.84522090_wp, 1.43000602_wp, 0.35403860_wp, 0.30000000_wp, 0.30000000_wp, & 0.88517686_wp, 1.20657627_wp, 1.29891261_wp, 1.60595488_wp, 1.79480186_wp, & 1.84487890_wp, 1.88248427_wp, 1.44084261_wp, 1.27381643_wp, 0.30000000_wp, & 0.86139841_wp, 0.77741507_wp, 0.56762506_wp, 0.75084970_wp, 1.73354881_wp, & 1.15875429_wp, 0.30000000_wp, 0.30000000_wp, 0.82980223_wp, 0.71858263_wp, & 1.43587178_wp, 1.78338487_wp, 1.74074517_wp, 1.93806453_wp, 1.18312110_wp, & 1.27895915_wp, 1.37270304_wp, 0.30000000_wp, 0.86943361_wp, 0.37948768_wp, & 0.30000000_wp, 0.72031502_wp, 0.92914457_wp, 1.15385543_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 1.35803016_wp, 1.75085588_wp, 1.36529406_wp, & 1.62192486_wp, 1.37166803_wp, 0.80890624_wp, 1.01378141_wp, 0.76898014_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_water.fh000066400000000000000000000377311465000664200176020ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_water = gbsa_parameter ( & 80.20000000_wp, & 18.00000000_wp, & 1.00000000_wp, & 1.94517356_wp, & 4.33089548_wp, & 2.66415841_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.08499967_wp, 0.46780225_wp, -2.87013596_wp, -3.95935069_wp, -0.29783987_wp, & -0.48323273_wp, 0.00133622_wp, 0.20448945_wp, 0.20150600_wp, 0.36379863_wp, & -3.47082133_wp, -0.93451053_wp, -1.46342018_wp, -0.32774697_wp, -0.38015204_wp, & -0.35311116_wp, -0.19972593_wp, -0.12891363_wp, -1.19450558_wp, -1.61289300_wp, & -4.68022533_wp, 3.22705056_wp, -1.76349679_wp, -1.78246886_wp, -1.41389733_wp, & -2.03424961_wp, -13.15585203_wp, -0.60232543_wp, -0.51255518_wp, -1.05389890_wp, & -0.80992362_wp, -0.04534252_wp, -0.48402589_wp, -0.34738945_wp, -0.31467674_wp, & -0.13545936_wp, -1.19984632_wp, -1.57439157_wp, -7.77905850_wp, -0.25386776_wp, & -1.36181862_wp, -1.89986750_wp, -1.66264106_wp, 0.63693473_wp, -0.42449931_wp, & -0.73041159_wp, -0.48383194_wp, -0.60860050_wp, -1.34579404_wp, -0.28314431_wp, & -0.58997478_wp, -0.50506060_wp, -0.36680822_wp, -0.28828614_wp, -1.50384745_wp, & -1.72772005_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.95945946_wp, -0.97138135_wp, -2.83432331_wp, -2.01934203_wp, & -1.19296724_wp, -0.73245256_wp, -0.58420150_wp, -0.43386368_wp, -0.70607621_wp, & -0.73268812_wp, -1.00876694_wp, -0.52518304_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.44317350_wp, 0.30000000_wp, 1.02834815_wp, 1.20351860_wp, 0.98531701_wp, & 0.55163954_wp, 0.30000000_wp, 0.60406377_wp, 0.59661927_wp, 0.30000000_wp, & 1.84319530_wp, 0.64410026_wp, 0.77660320_wp, 0.88764735_wp, 0.57701739_wp, & 0.29877485_wp, 0.34701593_wp, 0.30000000_wp, 0.11542731_wp, 0.30000000_wp, & 1.33484306_wp, 1.03424274_wp, 1.12549497_wp, 1.18217218_wp, 1.28379040_wp, & 1.18534139_wp, 0.95351557_wp, 0.96272527_wp, 0.74889744_wp, 0.12431812_wp, & 0.75375458_wp, 0.69597575_wp, 1.14041175_wp, 0.95225495_wp, 1.16745061_wp, & 0.30000000_wp, 0.05083192_wp, 0.30000000_wp, 1.29865417_wp, 1.25043963_wp, & 1.03475649_wp, 0.95576142_wp, 1.19077649_wp, 1.11477875_wp, 1.08131165_wp, & 0.51773918_wp, 0.43422679_wp, 0.30000000_wp, 0.77720386_wp, 0.79179688_wp, & 1.07006454_wp, 0.77921971_wp, 1.52831479_wp, 0.30000000_wp, 0.97510287_wp, & 0.04191524_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.36789573_wp, 1.07947043_wp, 0.93570099_wp, 1.22164876_wp, & 1.12202831_wp, 1.01952207_wp, 0.80000000_wp, 1.08561165_wp, 0.80000000_wp, & 0.06127615_wp, 0.85740254_wp, 1.11516312_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.70894947_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 1.26459036_wp, 3.52206160_wp, 2.30440543_wp, 1.98829409_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.68116653_wp, & 0.38262428_wp, 1.02948365_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_water = gbsa_parameter ( & 80.20000000_wp, & 18.00000000_wp, & 1.00000000_wp, & 1.47438678_wp, & 1.13409020_wp, & 0.67818695_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.08533368_wp, 1.13711777_wp, -5.83236188_wp, -17.01350889_wp, -0.82891231_wp, & -0.51385188_wp, -3.24932941_wp, 2.03601297_wp, 1.26697909_wp, 1.00726547_wp, & -3.05732760_wp, -1.61595951_wp, -0.10749537_wp, 1.73814581_wp, 1.01416364_wp, & 1.20810520_wp, -0.06835879_wp, 0.43292409_wp, -2.69545448_wp, -9.68055177_wp, & -6.86171080_wp, -2.32183024_wp, -2.10041202_wp, -4.15076452_wp, -2.32406972_wp, & 9.24779587_wp, 4.48206277_wp, -1.15972411_wp, -0.21281688_wp, -2.64500225_wp, & -2.36086956_wp, -0.46303904_wp, -0.88149455_wp, 0.23523157_wp, -0.18620262_wp, & 0.35105321_wp, -2.88851792_wp, -11.04377179_wp, -7.95128133_wp, 3.90876499_wp, & -2.48432528_wp, -3.66936332_wp, -4.43332314_wp, -2.94937418_wp, 0.00028790_wp, & -0.93137790_wp, -0.79778296_wp, -0.92747581_wp, -2.70394304_wp, -0.43878679_wp, & -0.70393148_wp, -0.77480977_wp, -0.76873446_wp, -0.06431749_wp, -3.15995511_wp, & -5.92642054_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.91732017_wp, -0.76038638_wp, 4.55364802_wp, -5.19397805_wp, & -0.97455175_wp, -0.19095469_wp, 0.37263783_wp, 0.41221465_wp, -1.77134941_wp, & -0.89456867_wp, 0.24690462_wp, 0.62621722_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.18678116_wp, 1.99854836_wp, 0.50934487_wp, 0.30000000_wp, 0.93372749_wp, & 0.73948749_wp, 0.77003311_wp, 0.30000000_wp, 0.62227524_wp, 1.22892076_wp, & 0.65065466_wp, 1.15301804_wp, 1.00517744_wp, 0.93204996_wp, 0.80000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.90930774_wp, 0.30000000_wp, 1.13114016_wp, & 1.06981655_wp, 1.42134411_wp, 1.09146204_wp, 1.14487481_wp, 0.93238901_wp, & 1.66030803_wp, 1.03734066_wp, 1.21328994_wp, 0.96459170_wp, 0.70218231_wp, & 0.94458397_wp, 0.87849331_wp, 1.04104293_wp, 1.01890919_wp, 1.42471942_wp, & 1.31471665_wp, 0.30000000_wp, 0.99506730_wp, 1.31750068_wp, 0.91790577_wp, & 1.13352069_wp, 0.90365194_wp, 0.97192416_wp, 1.13693166_wp, 1.13908614_wp, & 1.03723586_wp, 0.99373444_wp, 0.57959099_wp, 0.80138068_wp, 0.45705909_wp, & 1.12709787_wp, 0.80213876_wp, 1.37998347_wp, 1.10387200_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.11415978_wp, 0.95102453_wp, 1.31024463_wp, 1.21914682_wp, & 0.91559959_wp, 0.99579666_wp, 0.90140483_wp, 1.09420509_wp, 0.02609846_wp, & 0.49510247_wp, 0.69445869_wp, 0.54304437_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 8.09964704_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 2.23420044_wp, 1.80633279_wp, 2.22319193_wp, 3.56359195_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.62926820_wp, & 0.26212102_wp, 0.15334756_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_water = gbsa_parameter ( & 80.20000000_wp, & 18.00000000_wp, & 1.00000000_wp, & 1.50557042_wp, & 1.06150499_wp, & 0.22900284_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.15861883_wp, 1.11594265_wp, -7.17262733_wp, -17.28107859_wp, -0.96421647_wp, & -0.16966314_wp, -2.70277311_wp, 2.89514689_wp, 1.98447303_wp, 0.95766585_wp, & -4.94057825_wp, -1.85045313_wp, -1.10297774_wp, 0.97147181_wp, 0.89398382_wp, & -0.32728918_wp, -0.27256222_wp, -0.29313565_wp, -4.45151590_wp, -10.00272040_wp, & -9.27577265_wp, -8.39532691_wp, -3.18714094_wp, -5.89756827_wp, -5.26519533_wp, & -4.21402518_wp, 7.93823603_wp, -0.52337914_wp, -1.18971907_wp, -2.75196775_wp, & -1.81053577_wp, -0.06534136_wp, -0.68264403_wp, -0.32885513_wp, -0.52360079_wp, & 0.10756154_wp, -3.76447879_wp, -12.84754008_wp, -8.60985765_wp, -1.46041163_wp, & -1.40356029_wp, -6.47985172_wp, -9.81735491_wp, -0.07563608_wp, 1.91606420_wp, & -1.38143122_wp, -0.99090616_wp, -2.32313747_wp, -2.72603058_wp, -0.32241906_wp, & -0.66066552_wp, -0.64330823_wp, -0.80037265_wp, -0.08095751_wp, -4.58038752_wp, & -9.12394983_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -4.44071529_wp, -4.15890530_wp, -1.74312606_wp, -4.88122538_wp, & 0.90285768_wp, -0.25777571_wp, 0.28688631_wp, 0.34330686_wp, -0.67763269_wp, & -1.94362971_wp, -0.57751205_wp, -1.31417032_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.80000000_wp, 1.98704003_wp, 0.30000000_wp, 0.06202811_wp, 1.00916124_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.30000000_wp, & 0.30000000_wp, 0.30000000_wp, 1.01227524_wp, 0.70612764_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.30000000_wp, 0.30000000_wp, 1.36850025_wp, & 1.02356918_wp, 1.11617092_wp, 1.00438013_wp, 1.10854209_wp, 1.53109997_wp, & 1.54540589_wp, 1.54627200_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & 0.07873819_wp, 0.60269164_wp, 0.85091800_wp, 0.95658547_wp, 1.46537342_wp, & 0.77976218_wp, 2.53932466_wp, 0.30000000_wp, 1.11149064_wp, 1.12015423_wp, & 0.86802421_wp, 1.33757902_wp, 0.96535450_wp, 1.65520660_wp, 0.78718030_wp, & 1.79999072_wp, 0.82592786_wp, 0.09544964_wp, 0.44276722_wp, 0.30000000_wp, & 1.11093523_wp, 0.65427835_wp, 1.21196701_wp, 1.31594916_wp, 0.30000000_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.19510330_wp, 1.30392443_wp, 1.25146200_wp, 0.93400003_wp, & 0.97358897_wp, 1.18537490_wp, 0.80000000_wp, 0.80000000_wp, 0.86671486_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 8.39419538_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 4.06977302_wp, 1.25166226_wp, 1.21560073_wp, 0.37001989_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 5.88337049_wp, & 0.45453610_wp, 2.03667543_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_alpb_woctanol.fh000066400000000000000000000377421465000664200203100ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_alpb_woctanol = gbsa_parameter ( & 9.86290000_wp, & 130.23000000_wp, & 0.83000000_wp, & 1.89046483_wp, & 0.85484238_wp, & 2.12513670_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.92219873_wp, 0.17797378_wp, -8.17050925_wp, -7.65380739_wp, -1.72130514_wp, & -2.31099379_wp, -0.59404323_wp, 0.56273267_wp, 0.12904692_wp, -0.05878552_wp, & -8.17638304_wp, -2.84673030_wp, -2.70229684_wp, -0.91280598_wp, -1.76029273_wp, & -1.82582857_wp, -1.57389400_wp, -0.93627572_wp, -1.92353093_wp, -2.56251678_wp, & -4.35500206_wp, -1.54577684_wp, -2.67031704_wp, -3.94079102_wp, -4.12614130_wp, & -3.16596342_wp, 2.11832903_wp, -2.52765304_wp, -2.13987282_wp, -3.73811352_wp, & 0.00000000_wp, -1.49534547_wp, -2.54959649_wp, -1.90553653_wp, -1.96928812_wp, & -0.96604482_wp, -2.06586737_wp, -3.57528162_wp, 0.00000000_wp, 0.94692619_wp, & -3.22974019_wp, 3.22382287_wp, -6.80157139_wp, 0.13840700_wp, -0.76788810_wp, & -2.95573016_wp, -2.18702153_wp, -1.25585210_wp, -3.19801106_wp, -1.47696903_wp, & -2.43114417_wp, -2.33408011_wp, -2.13156263_wp, -1.03206842_wp, -2.83861790_wp, & -2.62662931_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.19864270_wp, -3.75145103_wp, -0.07626679_wp, -5.49937931_wp, & -2.13717756_wp, -3.33748263_wp, -2.67936035_wp, -2.14306878_wp, -1.35437504_wp, & -2.15308814_wp, -2.30499781_wp, -1.39325323_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.62694400_wp, 0.30000000_wp, 0.97109809_wp, 1.00488371_wp, 0.99095765_wp, & 0.69146095_wp, 0.30000000_wp, 0.30000000_wp, 0.28029123_wp, 0.06991508_wp, & 0.04834051_wp, 1.05096871_wp, 0.99432264_wp, 0.79507419_wp, 0.70744991_wp, & 0.64739185_wp, 0.30000000_wp, 0.92786032_wp, 0.30000000_wp, 1.42532384_wp, & 0.99810251_wp, 1.05324997_wp, 1.19486881_wp, 1.04847907_wp, 1.12157675_wp, & 1.10214433_wp, 0.94643022_wp, 0.97281771_wp, 0.99797504_wp, 0.45145007_wp, & 1.12420265_wp, 0.68520829_wp, 1.15629435_wp, 1.19436684_wp, 1.06240165_wp, & 0.30000000_wp, 0.30000000_wp, 0.68020607_wp, 1.54032209_wp, 1.24088082_wp, & 1.00144739_wp, 1.41123482_wp, 1.14724231_wp, 1.05661029_wp, 1.02203835_wp, & 0.96289076_wp, 1.17147561_wp, 0.41872251_wp, 0.92479741_wp, 0.87713967_wp, & 1.05669761_wp, 0.88314877_wp, 1.43409825_wp, 0.69501212_wp, 1.03271362_wp, & 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.19760350_wp, 1.05509528_wp, 1.32055295_wp, 1.06560908_wp, & 1.03810957_wp, 1.34935966_wp, 1.18284767_wp, 1.05702039_wp, 1.24907739_wp, & 0.60123427_wp, 0.79965069_wp, 1.10915658_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 4.31223409_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 1.40405882_wp, 0.42231686_wp, 0.25536336_wp, 0.94857820_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.69766219_wp, & 3.75587768_wp, 1.87883478_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_alpb_woctanol = gbsa_parameter ( & 9.86290000_wp, & 130.23000000_wp, & 0.83000000_wp, & 1.61503543_wp, & 0.48474691_wp, & 1.57636999_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.16531035_wp, 0.15400251_wp, -7.29505708_wp, -6.92108479_wp, -1.90066124_wp, & -2.39668191_wp, -1.93160159_wp, 1.09209376_wp, 0.32771424_wp, -0.00692900_wp, & -10.04402154_wp, -3.29244006_wp, -2.11370570_wp, -0.17668798_wp, -2.22054477_wp, & -2.08917815_wp, -1.67594007_wp, -0.72693210_wp, -1.41680106_wp, -3.25078235_wp, & -4.31771202_wp, -3.56728566_wp, -2.79213857_wp, -7.17461986_wp, -5.03691775_wp, & -4.12095913_wp, -3.11311579_wp, -1.67264344_wp, -1.53159485_wp, -4.10993799_wp, & -2.92842594_wp, -2.13168832_wp, -2.85015528_wp, -1.49735630_wp, -2.02695519_wp, & -0.82672883_wp, -2.16257109_wp, -4.30867113_wp, -5.48068119_wp, 2.96187570_wp, & -3.38544740_wp, -1.72989709_wp, -7.03494832_wp, -4.81575078_wp, -1.12140213_wp, & -2.37375979_wp, -2.55847796_wp, -1.88753081_wp, -3.05082878_wp, -1.29182261_wp, & -2.66606103_wp, -2.49069454_wp, -2.19407569_wp, -0.76000453_wp, -2.14509302_wp, & -4.94583201_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.57355318_wp, -2.14357748_wp, -3.46058590_wp, -7.44068284_wp, & -5.63337544_wp, -2.44278043_wp, -2.20054033_wp, -2.03319381_wp, -2.11730852_wp, & -2.40760023_wp, -2.12279947_wp, -1.71809404_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.79740323_wp, 1.42704421_wp, 0.30000000_wp, 0.84930829_wp, 0.94053705_wp, & 0.71294102_wp, 0.41315557_wp, 0.10903752_wp, 0.54083051_wp, 1.49011806_wp, & 0.30000000_wp, 1.13700779_wp, 0.79561367_wp, 0.81464854_wp, 0.78522026_wp, & 0.94325024_wp, 0.59762370_wp, 0.87618008_wp, 0.30000000_wp, 1.25627726_wp, & 0.99040000_wp, 1.05129906_wp, 1.16850823_wp, 1.21731707_wp, 1.17468219_wp, & 1.11410026_wp, 1.46827948_wp, 1.12202311_wp, 1.00062525_wp, 1.18824199_wp, & 1.13090107_wp, 0.88700962_wp, 1.13804632_wp, 1.23577058_wp, 1.16618260_wp, & 0.95747171_wp, 0.30000000_wp, 0.59614255_wp, 1.49375672_wp, 0.95206613_wp, & 1.21021349_wp, 1.56301734_wp, 1.06430351_wp, 1.38889074_wp, 1.27424891_wp, & 1.13131865_wp, 1.26716290_wp, 1.18569309_wp, 0.78154893_wp, 0.83488723_wp, & 1.11082387_wp, 0.07128553_wp, 1.33670711_wp, 0.86747398_wp, 0.30000000_wp, & 0.99793477_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.28484313_wp, 1.04263261_wp, 1.31898601_wp, 1.22064579_wp, & 1.07815523_wp, 1.44458556_wp, 1.16104008_wp, 1.10531249_wp, 1.32222214_wp, & 0.70207407_wp, 0.98315389_wp, 1.13356860_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 6.78861979_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 2.92814324_wp, 3.68750347_wp, 1.48885028_wp, 0.01079927_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.02936796_wp, & 0.08907567_wp, 0.08617914_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.01057765_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 3.18651808_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfnff_alpb_woctanol = gbsa_parameter ( & 9.86290000_wp, & 130.23000000_wp, & 0.83000000_wp, & 1.70928005_wp, & 0.46659668_wp, & 1.58925570_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.21641888_wp, 0.15808463_wp, -7.36300479_wp, -7.22866726_wp, -1.89346056_wp, & -2.29522034_wp, -2.05405497_wp, 0.94076726_wp, 0.18711821_wp, -0.00720355_wp, & -9.19396808_wp, -3.29665413_wp, -1.74753687_wp, -0.37759843_wp, -2.12305350_wp, & -2.35568317_wp, -1.87898086_wp, -0.69280396_wp, -1.44724493_wp, -3.25586585_wp, & -3.67422763_wp, 1.40975273_wp, -2.92105250_wp, -6.30425581_wp, -2.91719185_wp, & -1.56460814_wp, 19.43529496_wp, 5.01624593_wp, -0.94478845_wp, -3.66403500_wp, & -2.95950740_wp, -2.22354062_wp, -2.87946811_wp, -1.43221794_wp, -1.95098311_wp, & -0.81908933_wp, -2.13009882_wp, -2.21431394_wp, -9.50300762_wp, -0.13238407_wp, & -9.16204377_wp, -4.21919442_wp, 9.93151537_wp, -22.85799520_wp, 4.05080801_wp, & 3.79288692_wp, -2.14258794_wp, -3.07795145_wp, -3.09541908_wp, -1.31263843_wp, & -2.70400623_wp, -2.55703467_wp, -2.25059082_wp, -0.75559959_wp, -2.01200663_wp, & -4.99455126_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.02939341_wp, -2.32179232_wp, 10.08930797_wp, 1.84034639_wp, & 5.88795037_wp, 2.08544403_wp, -1.10022004_wp, -1.02018075_wp, -1.96795169_wp, & -2.58541813_wp, -1.71845882_wp, -1.71899103_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.98908547_wp, 1.51747332_wp, 0.30000000_wp, 0.86940788_wp, 0.94762360_wp, & 0.81529389_wp, 0.64937455_wp, 0.30000000_wp, 0.30000000_wp, 1.93141383_wp, & 0.30000000_wp, 1.09097624_wp, 0.76555022_wp, 0.80902402_wp, 0.66316547_wp, & 1.02763420_wp, 0.62233747_wp, 1.24017219_wp, 0.30000000_wp, 1.25670792_wp, & 0.99094313_wp, 1.09746596_wp, 1.24046306_wp, 1.21618372_wp, 0.72000151_wp, & 1.21183029_wp, 0.82167731_wp, 1.30265307_wp, 1.05094257_wp, 1.13194092_wp, & 1.12763372_wp, 0.91487003_wp, 1.13089483_wp, 1.23600701_wp, 1.09575062_wp, & 1.07212893_wp, 0.30000000_wp, 2.83022124_wp, 1.43216794_wp, 1.06921885_wp, & 1.27940521_wp, 0.90872433_wp, 0.80000000_wp, 1.33302088_wp, 0.85424985_wp, & 1.11049284_wp, 1.27142651_wp, 1.09090467_wp, 0.79401541_wp, 0.89217043_wp, & 1.10476291_wp, 0.66121836_wp, 1.35873651_wp, 1.01715577_wp, 0.30000000_wp, & 0.97915952_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.15286879_wp, 1.04594370_wp, 0.67987256_wp, 0.80000000_wp, & 0.80000000_wp, 0.91139713_wp, 0.99842861_wp, 1.09020761_wp, 1.30874856_wp, & 0.79395413_wp, 0.98597854_wp, 1.13055647_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 6.72807729_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 3.61297394_wp, 3.02014723_wp, 1.79329814_wp, 0.27228162_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.01147421_wp, & 1.50532036_wp, 1.62200766_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.01568869_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.53740347_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_cosmo.fh000066400000000000000000000125021465000664200165670ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn_cosmo = gbsa_parameter ( & 76.36000000_wp, & 18.00000000_wp, & 1.00000000_wp, & 1.00000000_wp, & 1.30000000_wp, & 0.00000000_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.08499967_wp, 0.46780225_wp, -2.87013596_wp, -3.95935069_wp, -0.29783987_wp, & -0.48323273_wp, 0.00133622_wp, 0.20448945_wp, 0.20150600_wp, 0.36379863_wp, & -3.47082133_wp, -0.93451053_wp, -1.46342018_wp, -0.32774697_wp, -0.38015204_wp, & -0.35311116_wp, -0.19972593_wp, -0.12891363_wp, -1.19450558_wp, -1.61289300_wp, & -4.68022533_wp, 3.22705056_wp, -1.76349679_wp, -1.78246886_wp, -1.41389733_wp, & -2.03424961_wp, -13.15585203_wp, -0.60232543_wp, -0.51255518_wp, -1.05389890_wp, & -0.80992362_wp, -0.04534252_wp, -0.48402589_wp, -0.34738945_wp, -0.31467674_wp, & -0.13545936_wp, -1.19984632_wp, -1.57439157_wp, -7.77905850_wp, -0.25386776_wp, & -1.36181862_wp, -1.89986750_wp, -1.66264106_wp, 0.63693473_wp, -0.42449931_wp, & -0.73041159_wp, -0.48383194_wp, -0.60860050_wp, -1.34579404_wp, -0.28314431_wp, & -0.58997478_wp, -0.50506060_wp, -0.36680822_wp, -0.28828614_wp, -1.50384745_wp, & -1.72772005_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.95945946_wp, -0.97138135_wp, -2.83432331_wp, -2.01934203_wp, & -1.19296724_wp, -0.73245256_wp, -0.58420150_wp, -0.43386368_wp, -0.70607621_wp, & -0.73268812_wp, -1.00876694_wp, -0.52518304_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_cosmo_inf.fh000066400000000000000000000125061465000664200174270ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn_cosmo_inf = gbsa_parameter ( & 76.36000000_wp, & 18.00000000_wp, & 1.00000000_wp, & 1.00000000_wp, & 2.94903643_wp, & 0.00000000_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -0.35147423_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & -0.26053405_wp, -0.85100961_wp, -0.38455056_wp, 0.02328270_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, -0.03236934_wp, & -0.25944025_wp, 0.01711509_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.93069759_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.11953986_wp, 1.21082767_wp, 1.06487129_wp, 0.95536183_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00338080_wp, & 1.17965821_wp, 1.16340197_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_acetone.fh000066400000000000000000000252121465000664200200630ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_acetone = gbsa_parameter ( & 20.70000000_wp, & 58.08000000_wp, & 0.79000000_wp, & 1.54870752_wp, & 0.71032070_wp, & 1.36853684_wp, & 0.08071897_wp, & 0.00000000_wp, & (/ -0.98731552_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & -2.62406378_wp, 0.30557909_wp, 3.53236786_wp, 0.69497577_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, -2.66183381_wp, & -2.25139035_wp, -1.24115367_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.59799831_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.76509182_wp, 1.03142132_wp, 0.30000000_wp, 0.50324343_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.88345825_wp, & 0.71006329_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 3.43050617_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_acetone = gbsa_parameter ( & 20.70000000_wp, & 58.08000000_wp, & 0.79000000_wp, & 1.65675010_wp, & 0.64361954_wp, & 2.51979630_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.35052056_wp, -0.22296822_wp, -5.04262750_wp, -14.86182554_wp, -2.77732906_wp, & -3.05982100_wp, -3.56385325_wp, -0.47453149_wp, -0.42644870_wp, -0.17141894_wp, & -8.65851292_wp, -1.20826112_wp, -1.92238451_wp, -0.30619355_wp, -2.92876387_wp, & -2.50114233_wp, -1.80493039_wp, -1.24179658_wp, -2.21649285_wp, -0.75268326_wp, & -3.16207694_wp, 1.59509410_wp, -1.57257145_wp, -5.68467230_wp, -5.36613402_wp, & -0.90149540_wp, -2.71219536_wp, -3.04972278_wp, -2.20572762_wp, -2.09749626_wp, & -2.45152845_wp, -2.20749935_wp, -2.42976697_wp, -1.83335522_wp, -2.34857165_wp, & -1.27206329_wp, -2.08614545_wp, -1.69269681_wp, -6.19230939_wp, -1.48192469_wp, & 0.38466280_wp, 0.16474694_wp, -5.84551742_wp, -4.52400741_wp, -3.55224345_wp, & -2.64172170_wp, -2.54937854_wp, -2.09323155_wp, -2.05296176_wp, -1.84057130_wp, & -1.31300153_wp, -2.42176483_wp, -2.94891199_wp, -0.81937847_wp, -0.92131409_wp, & 0.03019804_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.55172610_wp, 0.77547471_wp, 2.65157697_wp, -2.96355251_wp, & -1.41394964_wp, -2.51024013_wp, -1.09176895_wp, -1.55086367_wp, -1.29392925_wp, & -1.17475777_wp, -0.81790548_wp, -0.51629805_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.68263846_wp, 0.30000000_wp, 0.47711412_wp, 0.77764618_wp, & 0.81869146_wp, 1.16315604_wp, 0.30000000_wp, 0.46741656_wp, 1.36279310_wp, & 0.58743391_wp, 0.85928910_wp, 0.74075884_wp, 0.89163639_wp, 1.02191782_wp, & 0.98823912_wp, 0.69742753_wp, 0.72391786_wp, 0.86209653_wp, 0.30000000_wp, & 1.05533700_wp, 0.97114178_wp, 1.09321216_wp, 1.28918510_wp, 0.84911412_wp, & 0.90457266_wp, 0.87378999_wp, 1.13913963_wp, 0.69407097_wp, 0.97502881_wp, & 0.74311478_wp, 0.88912064_wp, 1.02181042_wp, 1.01842942_wp, 0.59847219_wp, & 0.77197542_wp, 0.30000000_wp, 0.36494523_wp, 1.29509188_wp, 1.12574788_wp, & 1.15038074_wp, 0.73458769_wp, 1.12413515_wp, 1.17933034_wp, 1.16585309_wp, & 1.12183143_wp, 0.86663082_wp, 0.97478728_wp, 0.72623178_wp, 0.87309444_wp, & 0.83184244_wp, 0.77606826_wp, 0.65422829_wp, 1.02989339_wp, 0.61555311_wp, & 0.81124127_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.17454721_wp, 1.00508147_wp, 0.72972913_wp, 0.92536799_wp, & 0.85964956_wp, 1.09012568_wp, 1.15844634_wp, 0.99209834_wp, 0.67098071_wp, & 0.70672300_wp, 0.90036977_wp, 0.59639286_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.19793177_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_acetonitrile.fh000066400000000000000000000252241465000664200211320ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_acetonitrile = gbsa_parameter ( & 37.50000000_wp, & 41.05000000_wp, & 0.78600000_wp, & 1.47748206_wp, & 0.68742935_wp, & 2.64820749_wp, & 0.08775281_wp, & 0.00000000_wp, & (/ -0.87712422_wp, 0.05854086_wp, -10.96034929_wp, -9.05632727_wp, -2.68691944_wp, & -2.80630928_wp, -0.55783053_wp, 3.21467852_wp, 0.44043396_wp, -0.21263168_wp, & -6.19880808_wp, -17.96274370_wp, -4.29427245_wp, -0.33536836_wp, -3.05011828_wp, & -2.54644283_wp, -1.47759772_wp, -0.58036166_wp, -6.36214363_wp, -11.51304700_wp, & -8.48214683_wp, -0.96377586_wp, -9.09160488_wp, -9.30415276_wp, -7.67714793_wp, & -3.23870810_wp, -4.54522486_wp, -3.75345418_wp, -2.67747060_wp, -11.63964312_wp, & -2.84557745_wp, -1.81022129_wp, -2.23036924_wp, -1.87520424_wp, -2.61823231_wp, & -0.74884886_wp, -5.65659118_wp, -14.21180242_wp, -12.50073307_wp, 0.28439278_wp, & -4.46553278_wp, -8.22344111_wp, 1.00000000_wp, -3.86401927_wp, -0.46353771_wp, & -2.11061586_wp, -2.36522407_wp, -2.34938047_wp, -2.91312353_wp, -1.36067206_wp, & -1.19642367_wp, -1.89574272_wp, -3.01899181_wp, -0.67042026_wp, -4.48041171_wp, & -11.42298821_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, -2.82120676_wp, -3.58303568_wp, -2.88564787_wp, -7.67575403_wp, & -2.07705636_wp, -1.93914190_wp, -2.84112970_wp, -2.37551268_wp, -1.05373370_wp, & -3.01337371_wp, -0.66386840_wp, -0.50281089_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.60515909_wp, 1.91196227_wp, 1.25655379_wp, 1.18575295_wp, 0.84370639_wp, & 0.80838262_wp, 1.06660397_wp, 0.30000000_wp, 0.64855180_wp, 1.63595010_wp, & 1.04490918_wp, 1.27088204_wp, 1.04262981_wp, 0.88432057_wp, 0.90112086_wp, & 0.74658950_wp, 0.65699448_wp, 1.30915859_wp, 1.17193619_wp, 1.22772112_wp, & 0.92834987_wp, 0.95381415_wp, 1.08974484_wp, 1.09832095_wp, 0.93926096_wp, & 0.84342704_wp, 0.82932941_wp, 0.98431663_wp, 0.83273417_wp, 0.92841938_wp, & 0.49296618_wp, 0.81718039_wp, 0.90669904_wp, 0.85462954_wp, 0.97132706_wp, & 1.29800773_wp, 1.02625667_wp, 1.21642482_wp, 1.34596356_wp, 1.07828588_wp, & 1.08403943_wp, 0.72629720_wp, 0.80000000_wp, 0.91014466_wp, 0.95888983_wp, & 1.03724923_wp, 1.21081189_wp, 1.34333032_wp, 0.73358908_wp, 0.72962380_wp, & 0.84041472_wp, 0.93791884_wp, 0.75947406_wp, 1.08689045_wp, 1.00889930_wp, & 0.87968799_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.99347231_wp, 0.99499187_wp, 1.11573218_wp, 1.10241914_wp, & 0.80988747_wp, 0.94943528_wp, 0.85477814_wp, 1.39477093_wp, 1.31876099_wp, & 1.22263329_wp, 1.05252130_wp, 1.05662068_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 2.92281633_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_acetonitrile = gbsa_parameter ( & 37.50000000_wp, & 41.05000000_wp, & 0.78600000_wp, & 1.58004143_wp, & 0.71601842_wp, & 1.28468468_wp, & 0.07296421_wp, & 0.00000000_wp, & (/ -0.91538847_wp, 0.15234619_wp, -7.77378577_wp, -17.93775240_wp, -2.10694211_wp, & -2.78961759_wp, -3.32818512_wp, -0.94755319_wp, 0.06710156_wp, 0.10584741_wp, & -9.10281342_wp, -3.55578700_wp, -1.90531205_wp, 1.95226545_wp, -2.76227950_wp, & -1.78498735_wp, -1.30097036_wp, -0.18242070_wp, -4.08583476_wp, -6.43687313_wp, & -9.35837397_wp, -4.01862104_wp, -7.95029899_wp, -5.64763612_wp, -1.14154207_wp, & 5.85308733_wp, -1.48766221_wp, -1.65918476_wp, -1.47081683_wp, -3.94441452_wp, & -3.39577984_wp, -1.40001480_wp, -2.13471267_wp, -1.16599951_wp, -1.86875461_wp, & -0.27263929_wp, -4.15449115_wp, -6.49642216_wp, -11.08875150_wp, -9.46824193_wp, & -7.58212146_wp, -4.24174944_wp, -5.43919729_wp, -3.07954066_wp, -0.36964868_wp, & -1.92106303_wp, -1.82882366_wp, -0.62939289_wp, -3.94123861_wp, -1.28889054_wp, & -1.15583378_wp, -2.21088690_wp, -2.50433473_wp, -0.60989805_wp, -5.59772238_wp, & -6.07271917_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -10.23295074_wp, -4.78617129_wp, 2.30200939_wp, -2.47626969_wp, & -1.55610789_wp, -0.43062370_wp, -0.58459165_wp, -0.50729560_wp, -2.25016445_wp, & -2.30570264_wp, -0.71895676_wp, -0.69913215_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.84000577_wp, 1.93662293_wp, 0.75713741_wp, 0.70280267_wp, 0.66801866_wp, & 0.80702432_wp, 1.05090013_wp, 0.30000000_wp, 0.63060017_wp, 1.51948779_wp, & 0.86566219_wp, 0.58291039_wp, 0.71824983_wp, 0.86677510_wp, 0.82593733_wp, & 0.89899941_wp, 0.63868352_wp, 0.96358133_wp, 0.66545251_wp, 0.80480817_wp, & 0.95014908_wp, 1.02157323_wp, 1.09777786_wp, 1.02819731_wp, 0.85941838_wp, & 0.76594459_wp, 0.43395433_wp, 0.73254098_wp, 0.53395683_wp, 0.95050256_wp, & 0.74795875_wp, 0.80760598_wp, 0.82987365_wp, 0.76466789_wp, 0.76000744_wp, & 1.05463409_wp, 0.61531078_wp, 0.58475465_wp, 1.33976895_wp, 1.03559080_wp, & 1.14844125_wp, 0.72979791_wp, 1.00608294_wp, 0.97907242_wp, 0.93346416_wp, & 0.95757943_wp, 0.88025086_wp, 0.30000000_wp, 0.86304168_wp, 0.78311535_wp, & 0.70994875_wp, 0.81604514_wp, 0.65793507_wp, 0.96082869_wp, 0.81013575_wp, & 0.89928709_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.04125551_wp, 0.75085024_wp, 0.74226336_wp, 0.91221781_wp, & 0.71806441_wp, 0.81940683_wp, 1.12043056_wp, 0.30000000_wp, 0.80898668_wp, & 0.74848486_wp, 0.64544462_wp, 0.66087041_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 5.69994162_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_benzene.fh000066400000000000000000000252121465000664200200730ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_benzene = gbsa_parameter ( & 7.00000000_wp, & 78.11000000_wp, & 0.86700000_wp, & 1.59772343_wp, & 0.64164499_wp, & 2.65359512_wp, & 0.28199945_wp, & 0.00000000_wp, & (/ -1.52312760_wp, -0.47678463_wp, -7.62380554_wp, -6.90812975_wp, -2.83158018_wp, & -2.92375089_wp, -0.80591624_wp, 0.79482640_wp, -0.63332208_wp, -0.27278544_wp, & -7.63345991_wp, -10.62235584_wp, -3.00565892_wp, -0.45505795_wp, -3.13584269_wp, & -2.57652857_wp, -2.09566380_wp, -1.33010780_wp, -6.25286814_wp, -7.64027873_wp, & -5.85238752_wp, -2.42931989_wp, -5.86570370_wp, -11.73973648_wp, -5.98736548_wp, & -3.30804991_wp, -3.53465626_wp, -3.02206125_wp, -2.58097950_wp, -6.79254306_wp, & -2.65124749_wp, -2.33551214_wp, -2.41220535_wp, -1.81406443_wp, -2.50620689_wp, & -1.42840445_wp, -6.52812645_wp, -9.53201953_wp, -8.05597510_wp, 2.39232808_wp, & -3.18814624_wp, 0.36154727_wp, 0.00000000_wp, -3.92310422_wp, -1.06032777_wp, & -2.07890670_wp, -3.09915062_wp, -2.19810693_wp, -2.67057919_wp, -1.71200090_wp, & -1.93164354_wp, -2.12255908_wp, -3.05822619_wp, -1.51437103_wp, -2.69459743_wp, & -7.02947565_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.43977123_wp, -2.91379030_wp, -1.83568969_wp, -9.36954475_wp, & -1.59529996_wp, -1.87150137_wp, -1.77935600_wp, -2.23002166_wp, -1.17716732_wp, & -2.83594104_wp, -0.89073737_wp, -0.72715773_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.59677857_wp, 1.76929017_wp, 1.23211723_wp, 0.96953016_wp, 0.85327734_wp, & 0.87412731_wp, 1.04113131_wp, 0.94134128_wp, 0.60103713_wp, 1.43204334_wp, & 1.25452792_wp, 1.22631016_wp, 0.93369080_wp, 0.91665550_wp, 0.88636585_wp, & 0.80104483_wp, 0.85591347_wp, 1.12386362_wp, 1.16665338_wp, 1.36878004_wp, & 0.99178698_wp, 0.98978835_wp, 1.06853285_wp, 0.94022134_wp, 0.75038502_wp, & 0.92518355_wp, 0.89334771_wp, 1.04110771_wp, 0.57953935_wp, 0.57989441_wp, & 1.01601655_wp, 0.80917147_wp, 0.99263049_wp, 0.92749899_wp, 0.41146042_wp, & 1.08464627_wp, 1.07152274_wp, 1.28906739_wp, 1.29996342_wp, 1.31999377_wp, & 1.10573275_wp, 0.87109897_wp, 0.80000000_wp, 1.11439105_wp, 1.01989383_wp, & 1.12955327_wp, 1.31221601_wp, 1.65514191_wp, 0.74871587_wp, 0.76769207_wp, & 1.20800631_wp, 1.07316024_wp, 0.79441455_wp, 0.91117165_wp, 1.01986808_wp, & 0.67396733_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.17472851_wp, 1.02353501_wp, 0.92359467_wp, 0.99264541_wp, & 0.84587036_wp, 1.02358725_wp, 1.03471038_wp, 1.50286433_wp, 1.51200187_wp, & 1.16407973_wp, 1.20948300_wp, 1.07081432_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_benzene = gbsa_parameter ( & 7.00000000_wp, & 78.11000000_wp, & 0.86700000_wp, & 1.56864732_wp, & 0.74685442_wp, & 2.83877748_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.50694301_wp, -0.52051145_wp, -5.30073377_wp, -11.52852601_wp, -2.92421984_wp, & -2.65057861_wp, -2.87903272_wp, -1.37047180_wp, -0.48751187_wp, -0.30335830_wp, & -5.94144474_wp, -1.48761509_wp, -2.06008258_wp, -0.86298441_wp, -2.84657014_wp, & -2.43262928_wp, -1.85698137_wp, -1.25700282_wp, -2.16031353_wp, -0.65822232_wp, & -5.77869522_wp, 0.19701829_wp, -4.70251132_wp, -2.05253608_wp, -2.51893952_wp, & -0.49254574_wp, 10.20719293_wp, -1.50073871_wp, -2.39361059_wp, -2.35183965_wp, & -2.44012978_wp, -2.20936107_wp, -2.35747455_wp, -1.74209746_wp, -2.29085994_wp, & -1.41351533_wp, -2.21343671_wp, -1.56167296_wp, -5.99538644_wp, -0.56598164_wp, & -4.47132656_wp, -2.43646746_wp, -3.71304534_wp, -2.72229012_wp, -1.77275188_wp, & -2.22658489_wp, -2.55569323_wp, -2.52509589_wp, -2.52561356_wp, -1.90592090_wp, & -2.01762201_wp, -2.39747582_wp, -2.87046623_wp, -1.00461466_wp, -0.24711217_wp, & -0.30616722_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.74328559_wp, -3.65652173_wp, 2.99783090_wp, -0.43508472_wp, & -0.36780192_wp, -2.26238181_wp, -1.30799380_wp, -1.49987551_wp, -1.63838071_wp, & -1.30994279_wp, -0.95435762_wp, -0.99905842_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.53998804_wp, 0.67578863_wp, 0.97377845_wp, 0.81140818_wp, & 0.70398030_wp, 1.32614006_wp, 0.85560034_wp, 0.62220267_wp, 1.32703368_wp, & 0.74891818_wp, 0.30000000_wp, 0.68528486_wp, 0.90746438_wp, 0.90580718_wp, & 0.94868883_wp, 0.77839591_wp, 0.72209903_wp, 0.69511400_wp, 0.30000000_wp, & 1.05559918_wp, 1.05826730_wp, 1.04042554_wp, 0.80035125_wp, 0.89695582_wp, & 0.98962185_wp, 0.63768205_wp, 1.02347946_wp, 0.72529321_wp, 0.46166339_wp, & 0.70264395_wp, 0.79017965_wp, 0.69270983_wp, 0.94010259_wp, 0.30000000_wp, & 0.65877050_wp, 0.30000000_wp, 0.65424275_wp, 1.07262150_wp, 0.73384526_wp, & 1.04760606_wp, 0.76043320_wp, 1.19945969_wp, 0.88344350_wp, 0.80070141_wp, & 1.17400917_wp, 0.94331092_wp, 0.72523165_wp, 0.76250523_wp, 0.73447181_wp, & 0.55871535_wp, 0.66384378_wp, 0.59834033_wp, 0.79993610_wp, 0.59824016_wp, & 0.49615254_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.77923135_wp, 0.92170732_wp, 0.70388295_wp, 0.89972537_wp, & 0.97299413_wp, 0.85244821_wp, 1.09001850_wp, 0.95252827_wp, 0.60967486_wp, & 0.78738062_wp, 0.90805503_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_ch2cl2.fh000066400000000000000000000252101465000664200175200ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_ch2cl2 = gbsa_parameter ( & 7.00000000_wp, & 84.93000000_wp, & 1.33000000_wp, & 1.49289571_wp, & 0.52215757_wp, & 2.22507118_wp, & 0.33897497_wp, & 0.00000000_wp, & (/ -1.32703321_wp, -0.52472152_wp, -9.25425592_wp, -5.81831879_wp, -3.13024400_wp, & -2.79555517_wp, -0.35247454_wp, 1.19202618_wp, -0.03585866_wp, -0.29949390_wp, & -7.92357453_wp, -11.00290038_wp, -3.38013987_wp, -0.78352680_wp, -3.78476835_wp, & -2.90899437_wp, -2.27746883_wp, -1.29940615_wp, -10.85488061_wp, -8.96175700_wp, & -7.25550968_wp, -3.24485081_wp, -7.90349523_wp, -8.52451461_wp, -6.39316195_wp, & -5.24592357_wp, 2.18080480_wp, -2.90586679_wp, -3.15688118_wp, -4.88062521_wp, & -2.39355003_wp, -2.75774665_wp, -2.72538107_wp, -1.88469642_wp, -2.62331269_wp, & -1.39939248_wp, -8.69502633_wp, -11.82948020_wp, -8.03159818_wp, 4.72129925_wp, & -4.31154873_wp, 0.54995200_wp, 0.00000000_wp, -3.61184221_wp, -0.40590200_wp, & -2.07839584_wp, -2.00520077_wp, -1.99324045_wp, -2.76795188_wp, -1.99464023_wp, & -1.99697106_wp, -2.32600325_wp, -3.53478011_wp, -1.48329464_wp, -6.87881931_wp, & -10.54299824_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.86376376_wp, -3.40060712_wp, -0.90694603_wp, -6.35403767_wp, & -2.32194914_wp, -1.60393721_wp, -1.65185582_wp, -1.82762893_wp, -0.90397597_wp, & -3.61999897_wp, -1.04204880_wp, -1.19039351_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.49838916_wp, 2.00984976_wp, 1.06201144_wp, 0.62158574_wp, 0.82561872_wp, & 0.82782356_wp, 0.99407173_wp, 0.91522366_wp, 0.66931993_wp, 1.92443743_wp, & 0.91116983_wp, 0.70288557_wp, 0.96732652_wp, 0.90542449_wp, 0.85547741_wp, & 0.69562335_wp, 0.92545456_wp, 1.40510832_wp, 1.27943277_wp, 1.02064161_wp, & 1.16813955_wp, 1.02426632_wp, 1.12897184_wp, 1.22500754_wp, 1.11474485_wp, & 1.09542472_wp, 1.05958267_wp, 1.07798345_wp, 0.80867616_wp, 0.69314726_wp, & 0.61129323_wp, 0.87608151_wp, 0.92464053_wp, 0.52656828_wp, 0.76471565_wp, & 1.34557402_wp, 1.06992827_wp, 1.16401722_wp, 1.29257405_wp, 1.29874357_wp, & 1.15498478_wp, 1.28654971_wp, 0.80000000_wp, 0.92506787_wp, 1.08841600_wp, & 1.23219707_wp, 0.90724530_wp, 1.77813654_wp, 0.73368755_wp, 0.72896231_wp, & 0.99196507_wp, 0.94684247_wp, 0.30000000_wp, 0.30000000_wp, 1.09111407_wp, & 0.80881589_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.07605546_wp, 1.07156566_wp, 1.09579855_wp, 1.15114384_wp, & 1.10164874_wp, 1.05961508_wp, 1.01308681_wp, 1.26300191_wp, 1.03078132_wp, & 1.05939620_wp, 0.92887439_wp, 1.12866218_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_ch2cl2 = gbsa_parameter ( & 8.93000000_wp, & 84.93000000_wp, & 1.33000000_wp, & 1.49173776_wp, & 0.71987590_wp, & 2.78666238_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.67483197_wp, -0.28713779_wp, -7.28249734_wp, -11.10448635_wp, -2.97926593_wp, & -2.30638085_wp, -3.91770623_wp, -1.96047477_wp, -0.38570179_wp, -0.32043258_wp, & -7.43382511_wp, -1.48312893_wp, -2.11112995_wp, -0.93434902_wp, -3.26752265_wp, & -2.64055173_wp, -1.85302233_wp, -1.24950227_wp, -2.45911060_wp, -0.61295300_wp, & -6.16964256_wp, 0.87316316_wp, -5.29681429_wp, -4.37951961_wp, -3.36703719_wp, & -0.95611020_wp, -0.26245490_wp, -2.58768316_wp, -2.40997046_wp, -2.23826109_wp, & -2.77874024_wp, -2.12445881_wp, -2.49574917_wp, -2.03984242_wp, -2.22755851_wp, & -1.30924871_wp, -2.42521782_wp, -2.49375000_wp, -6.68783790_wp, -3.24094807_wp, & -5.65031864_wp, -2.64322557_wp, -4.42697921_wp, -3.59693016_wp, -4.13311484_wp, & -2.53125329_wp, -2.55410088_wp, -2.52713527_wp, -2.44600428_wp, -1.82534493_wp, & -2.00370739_wp, -2.51133071_wp, -3.12670692_wp, -1.00985350_wp, -0.02860836_wp, & -0.31368515_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.92510899_wp, -4.81701127_wp, 6.54778123_wp, -0.92035497_wp, & -0.98873883_wp, -3.28664078_wp, -1.37270521_wp, -1.55367240_wp, -1.64062167_wp, & -1.28474651_wp, -0.83375665_wp, -1.17186182_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.90514339_wp, 0.74545405_wp, 0.98955654_wp, 0.79197067_wp, & 0.72425028_wp, 1.26599804_wp, 0.93481893_wp, 0.72717132_wp, 1.38500738_wp, & 0.74348092_wp, 0.55226520_wp, 0.66038486_wp, 0.88836526_wp, 0.78414576_wp, & 0.90029067_wp, 0.76019359_wp, 1.24626674_wp, 0.56461834_wp, 0.30000000_wp, & 0.99276006_wp, 1.04477023_wp, 0.93237272_wp, 0.97376199_wp, 0.86352354_wp, & 1.19605509_wp, 0.96864127_wp, 0.91897364_wp, 0.68379013_wp, 0.30000000_wp, & 0.78310817_wp, 0.81062086_wp, 0.66330843_wp, 1.17962734_wp, 0.39287452_wp, & 1.02712906_wp, 0.30000000_wp, 0.30000000_wp, 0.74799755_wp, 1.11587944_wp, & 1.11001354_wp, 0.61616658_wp, 1.18388622_wp, 1.12788745_wp, 0.90378457_wp, & 1.16509468_wp, 0.80141713_wp, 0.77972741_wp, 0.71794731_wp, 0.65212826_wp, & 0.45343220_wp, 0.74827754_wp, 0.39084153_wp, 0.79960488_wp, 0.43795154_wp, & 0.51631425_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.06215801_wp, 0.81937375_wp, 0.57889123_wp, 0.83744571_wp, & 0.93174276_wp, 0.93184186_wp, 1.14567151_wp, 0.93895246_wp, 0.79990900_wp, & 0.68051400_wp, 0.91962889_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_chcl3.fh000066400000000000000000000252061465000664200174440ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_chcl3 = gbsa_parameter ( & 7.00000000_wp, & 119.38000000_wp, & 1.49000000_wp, & 1.49289571_wp, & 0.52215757_wp, & 2.22507118_wp, & 0.33897497_wp, & 0.00000000_wp, & (/ -1.32703321_wp, -0.52472152_wp, -9.25425592_wp, -5.81831879_wp, -3.13024400_wp, & -2.79555517_wp, -0.35247454_wp, 1.19202618_wp, -0.03585866_wp, -0.29949390_wp, & -7.92357453_wp, -11.00290038_wp, -3.38013987_wp, -0.78352680_wp, -3.78476835_wp, & -2.90899437_wp, -2.27746883_wp, -1.29940615_wp, -10.85488061_wp, -8.96175700_wp, & -7.25550968_wp, -3.24485081_wp, -7.90349523_wp, -8.52451461_wp, -6.39316195_wp, & -5.24592357_wp, 2.18080480_wp, -2.90586679_wp, -3.15688118_wp, -4.88062521_wp, & -2.39355003_wp, -2.75774665_wp, -2.72538107_wp, -1.88469642_wp, -2.62331269_wp, & -1.39939248_wp, -8.69502633_wp, -11.82948020_wp, -8.03159818_wp, 4.72129925_wp, & -4.31154873_wp, 0.54995200_wp, 0.00000000_wp, -3.61184221_wp, -0.40590200_wp, & -2.07839584_wp, -2.00520077_wp, -1.99324045_wp, -2.76795188_wp, -1.99464023_wp, & -1.99697106_wp, -2.32600325_wp, -3.53478011_wp, -1.48329464_wp, -6.87881931_wp, & -10.54299824_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.86376376_wp, -3.40060712_wp, -0.90694603_wp, -6.35403767_wp, & -2.32194914_wp, -1.60393721_wp, -1.65185582_wp, -1.82762893_wp, -0.90397597_wp, & -3.61999897_wp, -1.04204880_wp, -1.19039351_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.49838916_wp, 2.00984976_wp, 1.06201144_wp, 0.62158574_wp, 0.82561872_wp, & 0.82782356_wp, 0.99407173_wp, 0.91522366_wp, 0.66931993_wp, 1.92443743_wp, & 0.91116983_wp, 0.70288557_wp, 0.96732652_wp, 0.90542449_wp, 0.85547741_wp, & 0.69562335_wp, 0.92545456_wp, 1.40510832_wp, 1.27943277_wp, 1.02064161_wp, & 1.16813955_wp, 1.02426632_wp, 1.12897184_wp, 1.22500754_wp, 1.11474485_wp, & 1.09542472_wp, 1.05958267_wp, 1.07798345_wp, 0.80867616_wp, 0.69314726_wp, & 0.61129323_wp, 0.87608151_wp, 0.92464053_wp, 0.52656828_wp, 0.76471565_wp, & 1.34557402_wp, 1.06992827_wp, 1.16401722_wp, 1.29257405_wp, 1.29874357_wp, & 1.15498478_wp, 1.28654971_wp, 0.80000000_wp, 0.92506787_wp, 1.08841600_wp, & 1.23219707_wp, 0.90724530_wp, 1.77813654_wp, 0.73368755_wp, 0.72896231_wp, & 0.99196507_wp, 0.94684247_wp, 0.30000000_wp, 0.30000000_wp, 1.09111407_wp, & 0.80881589_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.07605546_wp, 1.07156566_wp, 1.09579855_wp, 1.15114384_wp, & 1.10164874_wp, 1.05961508_wp, 1.01308681_wp, 1.26300191_wp, 1.03078132_wp, & 1.05939620_wp, 0.92887439_wp, 1.12866218_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_chcl3 = gbsa_parameter ( & 4.81000000_wp, & 119.38000000_wp, & 1.49000000_wp, & 1.35385322_wp, & 0.84269108_wp, & 2.57705263_wp, & 0.07739664_wp, & 0.00000000_wp, & (/ -1.40224249_wp, -0.39918916_wp, -4.35761612_wp, -11.02930731_wp, -2.82022156_wp, & -2.38013309_wp, -3.07139896_wp, -0.87148912_wp, -0.15390241_wp, -0.42649928_wp, & -5.62463786_wp, -1.31726393_wp, -2.35594923_wp, -0.69284388_wp, -3.03987986_wp, & -2.25595026_wp, -1.89157729_wp, -1.33884944_wp, -2.44786705_wp, -0.59935221_wp, & -5.31492587_wp, -2.20263983_wp, -5.45421204_wp, -3.17341084_wp, -2.45156102_wp, & -1.13842229_wp, -6.17390060_wp, -1.42694564_wp, -2.15135792_wp, -2.20738066_wp, & -2.44694263_wp, -2.34870979_wp, -2.37890823_wp, -1.39727148_wp, -2.13180988_wp, & -1.50187701_wp, -1.93026335_wp, -2.24421001_wp, -6.42889593_wp, -0.24381935_wp, & -4.66662688_wp, -2.28543446_wp, -3.92096351_wp, -2.21066898_wp, -3.63327137_wp, & -1.72273738_wp, -2.38332510_wp, -1.72443846_wp, -2.41028874_wp, -1.94271671_wp, & -1.45599155_wp, -2.29878306_wp, -2.98470401_wp, -1.16737231_wp, -0.71104904_wp, & -0.16472062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.26072944_wp, -5.01913342_wp, -1.41006655_wp, -4.46088393_wp, & -1.21496874_wp, -3.15096373_wp, -1.31495436_wp, -1.67104118_wp, -1.49106045_wp, & -1.35087941_wp, -1.04580405_wp, -1.01233149_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 2.00750187_wp, 1.00481867_wp, 0.30000000_wp, 0.84879465_wp, & 0.65269211_wp, 1.28114052_wp, 0.94361242_wp, 0.80123358_wp, 1.83594082_wp, & 0.60112303_wp, 0.56654483_wp, 0.44937919_wp, 0.90402485_wp, 0.47643737_wp, & 0.77686305_wp, 1.08365036_wp, 1.35379827_wp, 1.20608278_wp, 0.30000000_wp, & 1.02311075_wp, 1.06996218_wp, 1.22396497_wp, 1.34196639_wp, 1.00390068_wp, & 1.12223190_wp, 0.30000000_wp, 1.11226136_wp, 0.78325275_wp, 0.30000000_wp, & 0.74129737_wp, 0.81647359_wp, 0.66168300_wp, 0.55712906_wp, 0.30000000_wp, & 1.24637409_wp, 1.06104837_wp, 1.25921888_wp, 1.07753846_wp, 1.33233387_wp, & 1.27052051_wp, 0.90302642_wp, 1.19085747_wp, 1.03127834_wp, 0.88247477_wp, & 1.21415833_wp, 0.92499980_wp, 1.74218982_wp, 0.72691432_wp, 0.63751113_wp, & 0.30000000_wp, 0.31378000_wp, 0.30000000_wp, 0.55045705_wp, 1.11366273_wp, & 0.55722029_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.09297339_wp, 1.13145314_wp, 1.02126490_wp, 1.24961053_wp, & 1.12226099_wp, 1.11953985_wp, 1.17484587_wp, 1.28553469_wp, 0.73334121_wp, & 0.99091699_wp, 0.92022599_wp, 1.13107676_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_cs2.fh000066400000000000000000000252021465000664200171330ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_cs2 = gbsa_parameter ( & 2.60000000_wp, & 76.13000000_wp, & 1.26600000_wp, & 1.18273365_wp, & 0.71354327_wp, & 3.37941625_wp, & 0.08027956_wp, & 0.00000000_wp, & (/ -1.59193848_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & -3.27628791_wp, 1.66032479_wp, 1.97046715_wp, -1.34661167_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, -3.08190918_wp, & -2.31551512_wp, -2.66430226_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.97012484_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.88983137_wp, 1.00509586_wp, 1.05601217_wp, 0.80228636_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.75808454_wp, & 0.60852409_wp, 0.92019709_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_cs2 = gbsa_parameter ( & 2.64000000_wp, & 76.14000000_wp, & 1.26000000_wp, & 1.40636177_wp, & 0.74329373_wp, & 2.81072250_wp, & 0.00875111_wp, & 0.00000000_wp, & (/ -1.44799804_wp, -0.21766562_wp, -4.87939161_wp, -7.58542202_wp, -2.62473530_wp, & -3.22859995_wp, -2.36362362_wp, -1.08346241_wp, -0.91204188_wp, -0.24699289_wp, & -6.22674760_wp, -1.49892103_wp, -1.71955875_wp, -0.41453333_wp, -2.45198214_wp, & -2.49097868_wp, -2.25994690_wp, -1.14425445_wp, -1.27575631_wp, -5.32159355_wp, & -3.79064287_wp, 0.31469847_wp, -2.14096821_wp, -1.87864558_wp, -1.21850253_wp, & -0.89855694_wp, 0.83486857_wp, -1.26921775_wp, -2.06139867_wp, -2.35211852_wp, & -2.54771219_wp, -2.00997722_wp, -2.10628460_wp, -1.60855536_wp, -3.22845209_wp, & -1.25788796_wp, -1.73800411_wp, -0.82817737_wp, -6.80306720_wp, 0.28878658_wp, & -2.24178809_wp, -0.35385730_wp, -2.27613506_wp, -2.87458317_wp, -2.06906558_wp, & -1.64445804_wp, -2.15207055_wp, -2.17928002_wp, -2.00685271_wp, -1.61939605_wp, & -1.37636403_wp, -2.04001572_wp, -3.27762061_wp, -1.01222929_wp, -0.02314733_wp, & -0.40769168_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.32297707_wp, -2.27781319_wp, 0.86073858_wp, -1.77952156_wp, & -1.32570994_wp, -1.06456002_wp, -0.84007379_wp, -1.23720944_wp, -0.91224267_wp, & -1.00281909_wp, -0.79729718_wp, -0.92942177_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.93699367_wp, 0.38364047_wp, 0.96056410_wp, 1.00789644_wp, 0.80213645_wp, & 0.83307834_wp, 1.02661619_wp, 0.96508008_wp, 0.49013084_wp, 0.30000000_wp, & 1.20470949_wp, 0.30000000_wp, 0.61701017_wp, 0.80259048_wp, 0.57774746_wp, & 0.95748589_wp, 0.78136558_wp, 0.30000000_wp, 0.75516989_wp, 0.78712705_wp, & 0.91492983_wp, 1.02323139_wp, 1.03056314_wp, 1.31268233_wp, 0.74452937_wp, & 1.32357113_wp, 0.81929032_wp, 0.74873442_wp, 1.06645349_wp, 1.00639390_wp, & 0.92065852_wp, 0.77829892_wp, 1.08306687_wp, 1.07338400_wp, 0.30000000_wp, & 1.27090652_wp, 0.30000000_wp, 0.30000000_wp, 1.17343866_wp, 0.81721997_wp, & 1.06406349_wp, 0.44731611_wp, 1.28258212_wp, 1.34855350_wp, 0.96095193_wp, & 1.17503498_wp, 1.07905886_wp, 1.01436978_wp, 0.76340079_wp, 0.64749372_wp, & 0.30000000_wp, 0.37737014_wp, 0.30000000_wp, 0.58202362_wp, 0.68939189_wp, & 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.86961760_wp, 0.94910939_wp, 0.30000000_wp, 0.93536933_wp, & 1.30109906_wp, 1.03971894_wp, 1.17570267_wp, 1.09549856_wp, 0.30000000_wp, & 0.79885417_wp, 0.99522474_wp, 1.10694939_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_dmf.fh000066400000000000000000000125011465000664200172100ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn2_dmf = gbsa_parameter ( & 37.00000000_wp, & 73.10000000_wp, & 0.95000000_wp, & 1.71813723_wp, & 0.71573191_wp, & 2.10659266_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.25099906_wp, -0.12398069_wp, -4.83052397_wp, -14.28358672_wp, -2.53931516_wp, & -2.95148764_wp, -3.08952060_wp, -0.65902085_wp, -0.38367538_wp, -0.15606032_wp, & -6.09319494_wp, -1.05471663_wp, -1.78706583_wp, -0.06307133_wp, -2.32673370_wp, & -2.31428078_wp, -1.66299394_wp, -1.24764542_wp, -2.44511416_wp, -0.45254161_wp, & -0.90358244_wp, 0.17121838_wp, -1.88402479_wp, -5.10034519_wp, -0.58060016_wp, & 2.09445061_wp, 2.16590146_wp, -2.70143053_wp, -2.20718608_wp, -1.79355737_wp, & -2.32637352_wp, -2.11160510_wp, -2.33863809_wp, -1.65128837_wp, -2.27602615_wp, & -1.23224500_wp, -2.19850677_wp, -1.54776183_wp, -2.60917701_wp, 1.20412143_wp, & 0.38642485_wp, 0.97188897_wp, -4.36081596_wp, -4.22980810_wp, -2.59528301_wp, & -2.43285477_wp, -2.36501467_wp, -1.81715371_wp, -1.87232266_wp, -1.74919399_wp, & -1.14096957_wp, -2.28229902_wp, -2.87721546_wp, -0.84519040_wp, 0.00522748_wp, & 0.00265869_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.57681940_wp, 0.10205359_wp, 2.32289196_wp, -4.86649441_wp, & -1.04399528_wp, -1.57960635_wp, -0.94570328_wp, -1.31784843_wp, -1.06672701_wp, & -1.09283979_wp, -0.87327387_wp, -0.51299837_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.85356938_wp, 1.57206021_wp, 0.30000000_wp, 0.76256918_wp, 0.73399365_wp, & 0.78587549_wp, 0.87675075_wp, 0.30000000_wp, 0.39750894_wp, 1.08036039_wp, & 1.32177658_wp, 0.39036605_wp, 0.73865420_wp, 0.80272830_wp, 0.30000000_wp, & 0.89580453_wp, 0.63613191_wp, 0.30000000_wp, 0.81287687_wp, 0.80963188_wp, & 0.93365339_wp, 1.00604168_wp, 1.07968596_wp, 1.17965269_wp, 0.75043208_wp, & 0.79574473_wp, 0.82919632_wp, 1.12176455_wp, 0.56826902_wp, 0.51000759_wp, & 0.75758869_wp, 0.86743385_wp, 0.91425856_wp, 0.94887891_wp, 0.62809355_wp, & 0.55163766_wp, 0.30000000_wp, 0.30000000_wp, 1.04803336_wp, 1.04685260_wp, & 1.14333466_wp, 0.67965539_wp, 1.00600156_wp, 1.17637622_wp, 1.18367057_wp, & 1.04952347_wp, 0.80763679_wp, 0.75331653_wp, 0.75412477_wp, 0.82618457_wp, & 0.76336693_wp, 0.77019045_wp, 0.65792997_wp, 1.03849051_wp, 0.75966209_wp, & 0.80912892_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.97891583_wp, 0.98083740_wp, 0.82821423_wp, 1.02647907_wp, & 0.87735180_wp, 1.07805068_wp, 0.85101549_wp, 0.69012150_wp, 0.56444228_wp, & 0.67016743_wp, 0.88212334_wp, 0.83446807_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.71201733_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_dmso.fh000066400000000000000000000252041465000664200174100ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_dmso = gbsa_parameter ( & 47.20000000_wp, & 78.13000000_wp, & 1.10000000_wp, & 1.47748206_wp, & 0.68742935_wp, & 2.64820749_wp, & 0.08775281_wp, & 0.00000000_wp, & (/ -0.87712422_wp, 0.05854086_wp, -10.96034929_wp, -9.05632727_wp, -2.68691944_wp, & -2.80630928_wp, -0.55783053_wp, 3.21467852_wp, 0.44043396_wp, -0.21263168_wp, & -6.19880808_wp, -17.96274370_wp, -4.29427245_wp, -0.33536836_wp, -3.05011828_wp, & -2.54644283_wp, -1.47759772_wp, -0.58036166_wp, -6.36214363_wp, -11.51304700_wp, & -8.48214683_wp, -0.96377586_wp, -9.09160488_wp, -9.30415276_wp, -7.67714793_wp, & -3.23870810_wp, -4.54522486_wp, -3.75345418_wp, -2.67747060_wp, -11.63964312_wp, & -2.84557745_wp, -1.81022129_wp, -2.23036924_wp, -1.87520424_wp, -2.61823231_wp, & -0.74884886_wp, -5.65659118_wp, -14.21180242_wp, -12.50073307_wp, 0.28439278_wp, & -4.46553278_wp, -8.22344111_wp, 1.00000000_wp, -3.86401927_wp, -0.46353771_wp, & -2.11061586_wp, -2.36522407_wp, -2.34938047_wp, -2.91312353_wp, -1.36067206_wp, & -1.19642367_wp, -1.89574272_wp, -3.01899181_wp, -0.67042026_wp, -4.48041171_wp, & -11.42298821_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, -2.82120676_wp, -3.58303568_wp, -2.88564787_wp, -7.67575403_wp, & -2.07705636_wp, -1.93914190_wp, -2.84112970_wp, -2.37551268_wp, -1.05373370_wp, & -3.01337371_wp, -0.66386840_wp, -0.50281089_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & (/ 0.60515909_wp, 1.91196227_wp, 1.25655379_wp, 1.18575295_wp, 0.84370639_wp, & 0.80838262_wp, 1.06660397_wp, 0.30000000_wp, 0.64855180_wp, 1.63595010_wp, & 1.04490918_wp, 1.27088204_wp, 1.04262981_wp, 0.88432057_wp, 0.90112086_wp, & 0.74658950_wp, 0.65699448_wp, 1.30915859_wp, 1.17193619_wp, 1.22772112_wp, & 0.92834987_wp, 0.95381415_wp, 1.08974484_wp, 1.09832095_wp, 0.93926096_wp, & 0.84342704_wp, 0.82932941_wp, 0.98431663_wp, 0.83273417_wp, 0.92841938_wp, & 0.49296618_wp, 0.81718039_wp, 0.90669904_wp, 0.85462954_wp, 0.97132706_wp, & 1.29800773_wp, 1.02625667_wp, 1.21642482_wp, 1.34596356_wp, 1.07828588_wp, & 1.08403943_wp, 0.72629720_wp, 0.80000000_wp, 0.91014466_wp, 0.95888983_wp, & 1.03724923_wp, 1.21081189_wp, 1.34333032_wp, 0.73358908_wp, 0.72962380_wp, & 0.84041472_wp, 0.93791884_wp, 0.75947406_wp, 1.08689045_wp, 1.00889930_wp, & 0.87968799_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.99347231_wp, 0.99499187_wp, 1.11573218_wp, 1.10241914_wp, & 0.80988747_wp, 0.94943528_wp, 0.85477814_wp, 1.39477093_wp, 1.31876099_wp, & 1.22263329_wp, 1.05252130_wp, 1.05662068_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 2.92281633_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_dmso = gbsa_parameter ( & 46.68000000_wp, & 78.13000000_wp, & 1.10000000_wp, & 1.63948621_wp, & 0.94908764_wp, & 3.23903959_wp, & 0.01179665_wp, & 0.00000000_wp, & (/ -1.26828485_wp, -0.14001525_wp, -4.77030520_wp, -13.28637576_wp, -2.44000615_wp, & -2.91152754_wp, -3.02878286_wp, -0.96654033_wp, -0.74901761_wp, -0.15013931_wp, & -7.57301064_wp, -1.07620056_wp, -1.57531340_wp, 0.01651507_wp, -2.45927654_wp, & -2.20697164_wp, -1.73096052_wp, -1.13429816_wp, -2.26148394_wp, -0.47926808_wp, & -1.28950081_wp, 3.14234362_wp, -1.53870511_wp, -0.76166609_wp, -4.30543053_wp, & 2.49021738_wp, 2.26022088_wp, -2.84279828_wp, -1.96514879_wp, -1.73697896_wp, & -2.10194033_wp, -2.04260654_wp, -2.23267873_wp, -1.65027332_wp, -2.33227071_wp, & -1.14099230_wp, -1.95826838_wp, -1.57028255_wp, -6.30069426_wp, 0.56700686_wp, & -6.78956789_wp, 0.85873688_wp, -4.04990854_wp, -0.63990307_wp, -3.71915347_wp, & -2.49749848_wp, -2.03192284_wp, -1.77890060_wp, -1.56403106_wp, -1.68912583_wp, & -1.21756125_wp, -2.21746848_wp, -2.73254858_wp, -0.92096031_wp, -0.64593857_wp, & -0.05012274_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.54581522_wp, 3.58837215_wp, 3.48337598_wp, -1.69232998_wp, & -0.53159857_wp, -2.03705708_wp, -0.97508537_wp, -1.25369939_wp, -1.20279148_wp, & -0.97062448_wp, -0.55101511_wp, -0.29612581_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.80920878_wp, 1.64040060_wp, 0.64544737_wp, 0.81217932_wp, 0.77010631_wp, & 0.87139187_wp, 0.91659593_wp, 0.30000000_wp, 0.56663173_wp, 1.16944745_wp, & 0.30000000_wp, 0.92848796_wp, 0.76859847_wp, 0.79454710_wp, 0.92526782_wp, & 0.96383997_wp, 0.70567783_wp, 0.83450259_wp, 0.88106757_wp, 0.56972266_wp, & 0.92918753_wp, 1.00233027_wp, 1.03572572_wp, 1.19341923_wp, 0.84279768_wp, & 0.90583644_wp, 0.85423904_wp, 0.99001335_wp, 0.63575175_wp, 0.55693304_wp, & 0.73421902_wp, 0.93730257_wp, 1.09097490_wp, 1.02912766_wp, 0.70301713_wp, & 0.86705749_wp, 0.80000000_wp, 0.75459337_wp, 1.31919256_wp, 1.05395991_wp, & 1.11383492_wp, 0.99560750_wp, 1.04901089_wp, 1.13912971_wp, 1.14490313_wp, & 1.02304920_wp, 0.75090892_wp, 0.75022918_wp, 0.75962047_wp, 0.91420223_wp, & 0.85464184_wp, 0.81225971_wp, 0.58562896_wp, 0.88758248_wp, 0.59352960_wp, & 0.81612491_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.98893587_wp, 0.98988200_wp, 0.97995314_wp, 0.98228631_wp, & 0.85187139_wp, 1.11075292_wp, 0.84975953_wp, 0.75821576_wp, 0.67349378_wp, & 0.71903264_wp, 0.90944060_wp, 0.53427734_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 8.71371556_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_ether.fh000066400000000000000000000252061465000664200175570ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_ether = gbsa_parameter ( & 7.30000000_wp, & 74.12000000_wp, & 0.71300000_wp, & 1.59644701_wp, & 0.71500286_wp, & 2.17215279_wp, & 0.12169871_wp, & 0.00000000_wp, & (/ -1.26731135_wp, -0.36185792_wp, -9.18222326_wp, -7.71374086_wp, -1.78074581_wp, & -2.84632485_wp, 0.39172989_wp, 2.32366890_wp, -0.22856543_wp, -0.29348907_wp, & -9.15621078_wp, -12.61612820_wp, -3.07155844_wp, -0.22133339_wp, -2.87368475_wp, & -2.31546698_wp, -2.04007841_wp, -1.23592116_wp, -7.49327989_wp, -8.52481276_wp, & -6.09973213_wp, -0.83300372_wp, -6.87486577_wp, -15.10887387_wp, -8.72176218_wp, & -2.74028360_wp, -7.92805966_wp, -3.48394708_wp, -2.70058734_wp, -9.09103963_wp, & -2.15529089_wp, -2.18496757_wp, -2.12521918_wp, -1.79339959_wp, -2.26791209_wp, & -1.36128554_wp, -6.86821142_wp, -11.12271511_wp, -9.37277903_wp, 2.89949284_wp, & -3.74038326_wp, -1.35709049_wp, 0.00000000_wp, -3.23230664_wp, -1.26865652_wp, & -2.62344604_wp, -2.48514618_wp, -1.80935855_wp, -2.39814769_wp, -1.75052099_wp, & -1.75395497_wp, -2.04167734_wp, -2.78299614_wp, -1.48860766_wp, -5.45656842_wp, & -8.61238635_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.51520265_wp, -3.29467099_wp, -2.66322013_wp, -10.62813191_wp, & -1.62437243_wp, -1.68911027_wp, -1.93480823_wp, -2.03511628_wp, -0.72450212_wp, & -3.10958931_wp, -0.84469497_wp, -0.85906927_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.46183163_wp, 1.50191603_wp, 1.41643210_wp, 1.19091982_wp, 0.88492763_wp, & 0.81365777_wp, 0.94900853_wp, 0.30000000_wp, 0.51902571_wp, 0.66061545_wp, & 1.16197641_wp, 0.68324773_wp, 1.05595946_wp, 0.87666489_wp, 0.92672378_wp, & 0.66416213_wp, 0.85878921_wp, 0.35720511_wp, 1.32613697_wp, 1.35949726_wp, & 1.09613845_wp, 1.00454344_wp, 1.07808187_wp, 0.82329503_wp, 0.81638753_wp, & 0.85975561_wp, 1.10919724_wp, 1.07233493_wp, 0.84576406_wp, 0.82824003_wp, & 0.58773754_wp, 0.75320418_wp, 0.89705410_wp, 0.92285972_wp, 0.30000000_wp, & 0.50283132_wp, 1.20545008_wp, 1.27064109_wp, 1.39362627_wp, 1.28077744_wp, & 1.12098412_wp, 1.26453490_wp, 0.80000000_wp, 0.86705844_wp, 0.97773852_wp, & 1.26479914_wp, 1.15017864_wp, 1.69531775_wp, 0.73897064_wp, 0.69523086_wp, & 1.22395515_wp, 1.06094393_wp, 0.76862695_wp, 0.95649899_wp, 1.12732749_wp, & 0.85916880_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.13291027_wp, 1.02628351_wp, 1.06177235_wp, 1.00061527_wp, & 0.80678924_wp, 0.85216297_wp, 0.90358551_wp, 1.27049148_wp, 1.02402414_wp, & 1.16999402_wp, 1.21048156_wp, 1.09783094_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 3.54352327_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_ether = gbsa_parameter ( & 4.33000000_wp, & 74.12000000_wp, & 0.71300000_wp, & 1.44617725_wp, & 0.81002649_wp, & 2.34354819_wp, & 0.00725317_wp, & 0.00000000_wp, & (/ -1.23034649_wp, -0.29798915_wp, -1.65463315_wp, -5.37433769_wp, -2.71503336_wp, & -2.84617853_wp, -2.26895486_wp, 0.73125943_wp, -0.14090205_wp, -0.32660678_wp, & -9.58580652_wp, -1.26210927_wp, -2.49156432_wp, -0.16271654_wp, -2.88903923_wp, & -1.92909489_wp, -1.71451653_wp, -1.44012567_wp, -0.80652573_wp, -0.48465843_wp, & -2.67126345_wp, 1.40975273_wp, -4.48773191_wp, -4.04926725_wp, -3.87997599_wp, & -3.54203497_wp, 1.94115980_wp, -2.70202792_wp, -1.98928965_wp, -1.80118031_wp, & -2.48556495_wp, -2.28630434_wp, -2.30867291_wp, -1.56742491_wp, -2.12984787_wp, & -1.44106077_wp, -1.33387167_wp, -1.08285382_wp, -4.72499045_wp, 2.06178963_wp, & -4.35981460_wp, -4.57429557_wp, -6.80760269_wp, -3.45962353_wp, -3.42930676_wp, & -2.12590953_wp, -2.31513667_wp, -2.00585881_wp, -1.99649494_wp, -1.94756315_wp, & -1.32880456_wp, -2.21555493_wp, -2.63669739_wp, -1.18163332_wp, -0.79036591_wp, & -2.01799699_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.10904302_wp, -2.61018529_wp, 3.05423994_wp, -6.32859311_wp, & -1.30819768_wp, -2.36180417_wp, -1.17971685_wp, -1.41085464_wp, -1.39524610_wp, & -2.75072120_wp, -1.14569773_wp, -0.72424570_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.50330138_wp, 1.40955696_wp, 0.99612102_wp, 0.87906697_wp, & 0.70698387_wp, 1.23774333_wp, 0.30000000_wp, 0.53993257_wp, 0.59753720_wp, & 1.54272897_wp, 0.85299242_wp, 1.03017936_wp, 0.86971362_wp, 0.89051247_wp, & 0.87323045_wp, 0.73562362_wp, 0.30000000_wp, 1.33563884_wp, 1.35939824_wp, & 1.07047668_wp, 1.09746596_wp, 1.17485422_wp, 0.81424302_wp, 0.87366856_wp, & 0.98514962_wp, 0.95447760_wp, 1.08221174_wp, 0.90923673_wp, 0.56393653_wp, & 0.84344596_wp, 0.83563498_wp, 0.88809627_wp, 0.96636563_wp, 0.39180649_wp, & 0.40970397_wp, 1.25380364_wp, 1.23543471_wp, 1.36392257_wp, 1.28177431_wp, & 1.26336392_wp, 1.21440850_wp, 1.12385641_wp, 1.04958841_wp, 1.08079675_wp, & 1.25000376_wp, 0.96259791_wp, 1.67450642_wp, 0.76886870_wp, 0.84326410_wp, & 0.63369735_wp, 0.58231467_wp, 0.30000000_wp, 0.52705252_wp, 1.14011198_wp, & 0.74265502_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.11823788_wp, 1.05652792_wp, 0.93868037_wp, 1.06103372_wp, & 0.89132474_wp, 0.77643819_wp, 1.08466768_wp, 1.26603805_wp, 0.34702444_wp, & 1.17076050_wp, 1.19523847_wp, 1.14108225_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.85606255_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_h2o.fh000066400000000000000000000252021465000664200171340ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_h2o = gbsa_parameter ( & 78.50000000_wp, & 18.00000000_wp, & 0.99800000_wp, & 1.58079374_wp, & 0.97604129_wp, & 1.30237749_wp, & 0.07194512_wp, & 0.00000000_wp, & (/ 0.06629666_wp, 1.38494205_wp, -8.47658201_wp, -12.64746819_wp, -0.03791420_wp, & -1.07723180_wp, 1.16603570_wp, 3.68076258_wp, 1.96594358_wp, 0.86495749_wp, & -5.02728136_wp, -12.51137798_wp, -2.37322123_wp, 1.10592564_wp, -0.78733572_wp, & -0.51028830_wp, -0.25606370_wp, 0.25473779_wp, -5.29112079_wp, -8.86191288_wp, & -4.68022533_wp, 3.22705056_wp, -6.96392637_wp, -7.71221092_wp, -5.90776279_wp, & -1.61423824_wp, -4.12751059_wp, -1.38964868_wp, -1.34903023_wp, -8.21594906_wp, & -0.80992362_wp, 0.29999299_wp, -0.46598066_wp, 0.06179828_wp, -0.53490697_wp, & -0.09650942_wp, -4.60193496_wp, -11.94238796_wp, -7.77905850_wp, 5.96142692_wp, & -3.28897312_wp, -14.97661155_wp, 0.00000000_wp, -1.81386132_wp, 0.48179580_wp, & -0.72357001_wp, -0.95233912_wp, -0.55540274_wp, -0.78380934_wp, 0.01419560_wp, & 0.43324810_wp, -0.25068053_wp, -1.01025717_wp, -0.39794210_wp, -3.16374419_wp, & -8.74995304_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 3.88752380_wp, -2.15595436_wp, 2.78465804_wp, -6.23200524_wp, & -0.29223391_wp, -0.06497178_wp, -0.32545325_wp, -0.62327437_wp, 0.10903325_wp, & -0.67805984_wp, 0.27104619_wp, 0.93373940_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.56096524_wp, 1.84317577_wp, 1.00708588_wp, 0.83890908_wp, 0.87090890_wp, & 0.72864610_wp, 0.68108723_wp, 0.30000000_wp, 0.53832361_wp, 1.55166635_wp, & 1.00697897_wp, 1.11611044_wp, 1.11917862_wp, 0.89467360_wp, 0.83587791_wp, & 0.30000000_wp, 0.62349753_wp, 1.25272983_wp, 1.05129591_wp, 0.75610187_wp, & 1.33484306_wp, 1.03424274_wp, 1.15482635_wp, 1.09006558_wp, 1.06181576_wp, & 0.98358334_wp, 0.94187463_wp, 1.18521479_wp, 1.16316920_wp, 1.22143681_wp, & 0.75375458_wp, 0.85326388_wp, 0.61759443_wp, 0.54226862_wp, 0.90076995_wp, & 1.20819691_wp, 0.82428655_wp, 1.10579710_wp, 1.29865417_wp, 1.15529491_wp, & 1.06691912_wp, 0.88599674_wp, 0.60000000_wp, 0.96681930_wp, 1.02893571_wp, & 1.22251791_wp, 1.22808376_wp, 1.22017048_wp, 0.83228023_wp, 0.69213984_wp, & 0.66161644_wp, 0.75729361_wp, 0.67694504_wp, 1.06569965_wp, 0.94256074_wp, & 0.72733170_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & 0.60000000_wp, 1.11168533_wp, 1.06485038_wp, 1.13488709_wp, 1.03567422_wp, & 0.95538891_wp, 0.95737553_wp, 0.96828988_wp, 1.37493896_wp, 1.18804550_wp, & 1.16371238_wp, 1.25645400_wp, 1.11614538_wp, 0.60000000_wp, 0.60000000_wp, & 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp /), & (/ 4.04907183_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 2.45551733_wp, 0.84625368_wp, 1.74582215_wp, 2.86254455_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 4.76451345_wp, & 3.89607247_wp, 2.48848430_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.47225286_wp, 4.12983437_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 3.40344080_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_h2o = gbsa_parameter ( & 80.20000000_wp, & 18.00000000_wp, & 1.00000000_wp, & 1.55243817_wp, & 0.97531379_wp, & 1.16556316_wp, & 0.13032636_wp, & 0.00000000_wp, & (/ -0.33498306_wp, 1.26871861_wp, -4.02682203_wp, -6.61323872_wp, -0.68114203_wp, & -0.74769065_wp, -2.31291292_wp, 0.91797911_wp, 1.25543348_wp, 0.85760021_wp, & -6.74101323_wp, -1.19096758_wp, -0.09427821_wp, 1.53981552_wp, -0.28566074_wp, & -0.48555420_wp, -0.10208045_wp, 0.27015708_wp, -1.34530799_wp, -1.82638776_wp, & -2.33181969_wp, 1.94895791_wp, -4.03488678_wp, -3.69916894_wp, -1.76072219_wp, & 6.56392322_wp, 2.00051154_wp, -0.51490455_wp, 0.01915301_wp, -0.47581759_wp, & -0.68235927_wp, 0.47915022_wp, -0.53992351_wp, 0.68840219_wp, -0.28044414_wp, & 0.17421825_wp, -1.20561618_wp, -0.83130281_wp, -4.57650868_wp, 0.56423064_wp, & -4.64819627_wp, -4.63737691_wp, -0.84355651_wp, -2.92994729_wp, -1.08086259_wp, & -0.58039850_wp, -0.33243759_wp, -0.03930933_wp, -0.40836368_wp, 0.19337851_wp, & 0.09829368_wp, -0.32995482_wp, -0.83107400_wp, -0.29130139_wp, -1.25860685_wp, & -0.45587905_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.58524764_wp, -0.54932016_wp, 4.54316358_wp, -2.41569825_wp, & 0.37534414_wp, -0.20293106_wp, 0.79627337_wp, 0.49884735_wp, 0.27154747_wp, & 0.59002423_wp, 0.60254474_wp, 1.17063879_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.71893869_wp, 2.06028647_wp, 0.40608033_wp, 0.92184652_wp, 0.77279023_wp, & 0.74298311_wp, 0.90261230_wp, 0.75369019_wp, 0.61625017_wp, 1.84783975_wp, & 1.20080317_wp, 0.65802384_wp, 0.72103171_wp, 0.83603641_wp, 0.66440982_wp, & 0.89558269_wp, 0.62985587_wp, 1.27858461_wp, 0.65299061_wp, 0.62472181_wp, & 0.98563134_wp, 0.98178333_wp, 1.09523331_wp, 0.91537500_wp, 0.84181077_wp, & 0.78712610_wp, 0.82166926_wp, 0.77862239_wp, 0.75925377_wp, 1.06720895_wp, & 0.78280891_wp, 0.76954265_wp, 0.64491049_wp, 0.79964594_wp, 0.63761709_wp, & 0.54781361_wp, 0.30000000_wp, 0.53156870_wp, 1.26880121_wp, 1.12551818_wp, & 1.25661787_wp, 0.58174619_wp, 1.21090637_wp, 1.13642998_wp, 1.17199113_wp, & 1.09945430_wp, 0.76967747_wp, 0.48847954_wp, 0.73965346_wp, 0.71276027_wp, & 0.67600887_wp, 0.71055175_wp, 0.41233944_wp, 0.92879335_wp, 0.62896377_wp, & 0.68883366_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.13198750_wp, 0.80446560_wp, 0.59316114_wp, 0.88315904_wp, & 0.98359339_wp, 0.88309289_wp, 1.08473432_wp, 1.09367781_wp, 0.64535600_wp, & 0.76250916_wp, 0.41983434_wp, 1.02977992_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.70894947_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 1.26459036_wp, 3.52206160_wp, 2.30440543_wp, 1.98829409_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.68116653_wp, & 0.38262428_wp, 1.02948365_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_methanol.fh000066400000000000000000000252141465000664200202560ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_methanol = gbsa_parameter ( & 33.60000000_wp, & 32.04000000_wp, & 0.79200000_wp, & 1.65093397_wp, & 0.82529809_wp, & 1.49235984_wp, & 0.41277592_wp, & 0.00000000_wp, & (/ -0.70072201_wp, 0.18917579_wp, -9.63826287_wp, -6.27815618_wp, -1.56978470_wp, & -2.51460740_wp, 0.70006551_wp, 2.80270399_wp, 0.71105995_wp, -0.06209569_wp, & -6.71161198_wp, -13.30401816_wp, -3.27379587_wp, 0.11023515_wp, -1.89776664_wp, & -1.51548628_wp, -0.98998841_wp, -0.64385021_wp, -7.19758742_wp, -9.67170479_wp, & -6.30574753_wp, 0.34855994_wp, -7.56147920_wp, -9.98333530_wp, -7.81454205_wp, & -2.49535886_wp, -7.17627284_wp, -2.86973017_wp, -2.37394520_wp, -9.57292772_wp, & -2.10180050_wp, -1.76316542_wp, -1.69461901_wp, -1.36915557_wp, -1.83669687_wp, & -0.83513095_wp, -6.57132326_wp, -13.43489078_wp, -10.13436669_wp, 4.50069565_wp, & -2.00155928_wp, -14.49327969_wp, 0.00000000_wp, -2.73726395_wp, -0.53694699_wp, & -1.76798964_wp, -2.01481011_wp, -1.81041019_wp, -2.34805793_wp, -1.58460812_wp, & -0.75097925_wp, -1.67655208_wp, -2.37510843_wp, -0.83097821_wp, -4.77565793_wp, & -10.40861115_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.82788650_wp, -1.96778757_wp, 1.14216510_wp, -9.20894395_wp, & -1.83824213_wp, -1.24229916_wp, -1.90899349_wp, -1.76688618_wp, -1.66376528_wp, & -2.33435571_wp, -0.42570890_wp, -0.35291693_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.53917392_wp, 1.87016856_wp, 0.92501515_wp, 0.90305133_wp, 0.91378331_wp, & 0.76268026_wp, 0.88977017_wp, 0.30000000_wp, 0.46913375_wp, 1.38940400_wp, & 0.99931942_wp, 1.07080716_wp, 1.11235721_wp, 0.89647803_wp, 0.86906072_wp, & 0.69343090_wp, 0.26304312_wp, 1.13899999_wp, 0.92549220_wp, 1.54103616_wp, & 1.06351336_wp, 0.99647439_wp, 1.13445692_wp, 1.10880230_wp, 0.94140155_wp, & 1.02960605_wp, 1.05579302_wp, 1.09293887_wp, 1.05013346_wp, 1.06763892_wp, & 0.72638607_wp, 0.82320493_wp, 0.72119562_wp, 0.63076234_wp, 0.69419905_wp, & 1.15929304_wp, 0.66120196_wp, 1.09416608_wp, 1.45453039_wp, 1.21149890_wp, & 1.06335698_wp, 0.87736455_wp, 0.80000000_wp, 1.03354124_wp, 1.06900558_wp, & 1.17016129_wp, 1.24055560_wp, 1.30400156_wp, 0.81936783_wp, 0.66910788_wp, & 0.54907185_wp, 0.84555550_wp, 0.56693010_wp, 0.99595914_wp, 0.75192219_wp, & 0.78499882_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.05863377_wp, 0.98766734_wp, 1.09154534_wp, 1.03527263_wp, & 1.01459368_wp, 0.99428287_wp, 0.97911590_wp, 1.40519837_wp, 1.28241072_wp, & 1.26394541_wp, 1.29894716_wp, 1.14879392_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 3.98164403_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.39486803_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 4.98738901_wp, & 4.10562549_wp, 2.58275339_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.75274938_wp, 3.19971186_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.84756868_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_methanol = gbsa_parameter ( & 32.70000000_wp, & 32.04000000_wp, & 0.79200000_wp, & 1.60873753_wp, & 0.73431364_wp, & 2.10650508_wp, & 0.00299248_wp, & 0.00000000_wp, & (/ -1.18099075_wp, -0.09318329_wp, -0.86743826_wp, -1.81320472_wp, -2.30038987_wp, & -2.07359192_wp, -3.08684867_wp, -0.40747595_wp, 0.07800625_wp, -0.10961343_wp, & -7.72113272_wp, -1.03737823_wp, -1.55285719_wp, -0.23742700_wp, -2.24277461_wp, & -1.75890935_wp, -1.22811673_wp, -0.65422551_wp, -1.58921466_wp, -2.66211091_wp, & -4.84076119_wp, 2.19588151_wp, -3.67821549_wp, -6.75207817_wp, -3.07982195_wp, & 6.56694216_wp, 1.38012715_wp, -2.44546703_wp, -1.74937028_wp, -0.33760131_wp, & -2.08358026_wp, -1.69548704_wp, -2.09216741_wp, -1.06927637_wp, -1.95327569_wp, & -0.79626674_wp, -4.62202053_wp, -2.47115779_wp, -5.41500463_wp, -1.74419799_wp, & -5.69415922_wp, 2.15657814_wp, -2.46993166_wp, -4.00231642_wp, -3.05989072_wp, & -2.09238183_wp, -1.97467146_wp, -1.70945547_wp, -1.60872700_wp, -1.54608577_wp, & -1.16267422_wp, -1.99061798_wp, -2.43417155_wp, -0.82723165_wp, -1.99502357_wp, & 0.08405287_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.17846008_wp, -0.01289506_wp, 6.12823942_wp, 1.26355592_wp, & -0.86335740_wp, -1.49814370_wp, -0.85643294_wp, -0.97907648_wp, -1.02092967_wp, & -0.74947739_wp, -0.54235865_wp, -0.20723425_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.83363889_wp, 0.30000000_wp, 0.90928175_wp, 0.74292569_wp, & 0.72370227_wp, 1.11892348_wp, 0.30000000_wp, 0.55424466_wp, 1.23056112_wp, & 0.55936574_wp, 0.30000000_wp, 0.66383758_wp, 0.84933807_wp, 0.78218516_wp, & 0.95197553_wp, 0.63951651_wp, 0.85363375_wp, 0.30000000_wp, 0.59111942_wp, & 1.01827186_wp, 1.03957208_wp, 1.03767552_wp, 1.26285372_wp, 0.72328990_wp, & 0.74184671_wp, 0.81758849_wp, 0.76291254_wp, 0.61980616_wp, 0.99722952_wp, & 0.79104944_wp, 0.81414233_wp, 0.76047834_wp, 1.07324865_wp, 0.32387901_wp, & 0.89223387_wp, 0.30000000_wp, 0.35903568_wp, 1.09079116_wp, 1.01174589_wp, & 1.24763532_wp, 0.62964433_wp, 1.10637368_wp, 1.25155160_wp, 1.26048657_wp, & 1.11751488_wp, 0.84005151_wp, 0.30000000_wp, 0.70876436_wp, 0.76589544_wp, & 0.30000000_wp, 0.74644297_wp, 0.56310810_wp, 0.92409578_wp, 0.30000000_wp, & 0.63751033_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.12731090_wp, 0.76779127_wp, 0.72174080_wp, 0.76979737_wp, & 1.08313762_wp, 1.08520454_wp, 1.01886752_wp, 0.95751067_wp, 0.66101842_wp, & 0.73617560_wp, 0.62078604_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 6.35096975_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00797465_wp, 2.98775273_wp, 1.51391089_wp, 0.51134039_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.79185940_wp, & 0.09199181_wp, 1.93913555_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_nhexan.fh000066400000000000000000000125041465000664200177260ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn2_nhexan = gbsa_parameter ( & 1.88000000_wp, & 86.18000000_wp, & 0.66000000_wp, & 1.35049002_wp, & 0.83741834_wp, & 2.94382796_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.54572947_wp, -0.36466555_wp, -4.55823699_wp, -7.18726150_wp, -2.64345890_wp, & -2.45473850_wp, -1.70190779_wp, -0.83356216_wp, -0.38305976_wp, -0.38865404_wp, & -4.52037210_wp, -1.49964732_wp, -1.92721636_wp, -0.46200657_wp, -2.46205054_wp, & -2.15466994_wp, -1.71446320_wp, -1.31547335_wp, -1.75785222_wp, -0.79119000_wp, & -2.73428054_wp, -0.54299058_wp, -2.75509693_wp, -2.43624282_wp, -1.32917520_wp, & -0.53838021_wp, -4.94976578_wp, -1.52020125_wp, -2.14083822_wp, -2.05823991_wp, & -2.34284248_wp, -2.21060973_wp, -2.22282115_wp, -1.68647730_wp, -1.92922352_wp, & -1.36071422_wp, -1.95489820_wp, -0.51297138_wp, -6.07777575_wp, 0.38416530_wp, & -2.15057115_wp, -1.00207122_wp, -3.64748992_wp, -2.52057216_wp, -2.19295977_wp, & -2.00604310_wp, -2.25442056_wp, -2.16903628_wp, -2.18722630_wp, -1.88309849_wp, & -1.50048877_wp, -2.17632705_wp, -2.39889034_wp, -1.11699021_wp, -0.71736027_wp, & -0.10566830_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -1.09835846_wp, -2.29969471_wp, 1.86890919_wp, -2.25863760_wp, & -1.18098909_wp, -1.72707555_wp, -1.19826820_wp, -1.35629310_wp, -1.46022116_wp, & -1.28331966_wp, -1.07520436_wp, -1.04285283_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.86492307_wp, 0.30000000_wp, 1.02085775_wp, 1.03333496_wp, 0.79334429_wp, & 0.77927814_wp, 0.88179187_wp, 0.87202843_wp, 0.56548626_wp, 0.30000000_wp, & 0.71084540_wp, 0.30000000_wp, 0.63323016_wp, 0.96597273_wp, 0.62525515_wp, & 1.03955764_wp, 0.79435346_wp, 1.53628596_wp, 0.31332033_wp, 0.30000000_wp, & 0.97622525_wp, 1.04846793_wp, 1.10354269_wp, 0.99524912_wp, 0.71566893_wp, & 1.53223004_wp, 0.98461382_wp, 0.88177001_wp, 1.07781728_wp, 0.87088973_wp, & 0.78581903_wp, 0.76065502_wp, 0.84146934_wp, 0.99623138_wp, 0.40057871_wp, & 0.95258800_wp, 0.30000000_wp, 0.30000000_wp, 1.26743547_wp, 0.71548653_wp, & 1.04290219_wp, 0.30000000_wp, 1.36166124_wp, 1.29925049_wp, 1.02071830_wp, & 1.16543672_wp, 1.10302503_wp, 0.90747278_wp, 0.75658327_wp, 0.67425979_wp, & 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.36231638_wp, 0.72521971_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.98651877_wp, 0.94966762_wp, 0.30000000_wp, 0.77934854_wp, & 1.21246185_wp, 1.09855968_wp, 1.14128644_wp, 1.21039755_wp, 0.30000000_wp, & 0.80209242_wp, 1.00476716_wp, 0.66409135_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_thf.fh000066400000000000000000000252021465000664200172250ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_thf = gbsa_parameter ( & 10.00000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.61578225_wp, & 0.72623504_wp, & 1.78759183_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.15899593_wp, -0.22897633_wp, -10.20018355_wp, -8.90533476_wp, -1.63506047_wp, & -2.86286191_wp, 0.46171007_wp, 2.14937805_wp, -0.06082099_wp, -0.25932993_wp, & -9.47878937_wp, -14.95032527_wp, -3.23573966_wp, -0.06907023_wp, -2.75754518_wp, & -2.28831923_wp, -1.99165110_wp, -1.13977716_wp, -8.24707731_wp, -9.99220720_wp, & -6.80119760_wp, -0.41568419_wp, -8.01690709_wp, -15.69009736_wp, -7.69334576_wp, & -3.00240654_wp, -6.65754379_wp, -3.45080929_wp, -3.08931028_wp, -11.21536623_wp, & -2.20843794_wp, -2.05547961_wp, -2.02460293_wp, -1.78542898_wp, -2.19697331_wp, & -1.26171088_wp, -7.18263995_wp, -12.80324662_wp, -11.06903907_wp, 2.19513946_wp, & -4.29419005_wp, -2.25530425_wp, 0.00000000_wp, -3.26755573_wp, -1.19206068_wp, & -2.88399585_wp, -2.68877453_wp, -1.92720768_wp, -2.51353652_wp, -1.70895093_wp, & -1.65043248_wp, -2.01187446_wp, -2.75175259_wp, -1.40323670_wp, -5.71061802_wp, & -10.10115350_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -2.60583123_wp, -3.71445800_wp, -3.20676512_wp, -8.03865834_wp, & -1.46476622_wp, -1.51676204_wp, -2.13704277_wp, -2.25021190_wp, -0.79561163_wp, & -3.33417199_wp, -0.91111726_wp, -1.62874165_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.49231003_wp, 1.45971843_wp, 1.39189497_wp, 1.24359376_wp, 0.88541638_wp, & 0.79070745_wp, 0.87883402_wp, 0.30000000_wp, 0.45535587_wp, 0.41982134_wp, & 0.97221394_wp, 0.73990650_wp, 1.06256570_wp, 0.85877728_wp, 0.91344342_wp, & 0.65236132_wp, 0.83638757_wp, 0.30000000_wp, 1.30378640_wp, 1.34530916_wp, & 1.12872253_wp, 0.99362765_wp, 1.07899272_wp, 0.88126627_wp, 0.85690149_wp, & 0.92867521_wp, 1.11979197_wp, 1.09382957_wp, 0.91256623_wp, 0.93952546_wp, & 0.61192694_wp, 0.74048290_wp, 0.87521992_wp, 0.93347101_wp, 0.30000000_wp, & 0.44599922_wp, 1.17309705_wp, 1.25107490_wp, 1.38513109_wp, 1.24264350_wp, & 1.08432863_wp, 1.29527245_wp, 0.80000000_wp, 0.94151897_wp, 0.96993714_wp, & 1.26214978_wp, 1.13253269_wp, 1.10477395_wp, 0.74390268_wp, 0.66798942_wp, & 1.19827959_wp, 1.04868519_wp, 0.80948753_wp, 1.01531599_wp, 1.10909862_wp, & 0.90658404_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.11423304_wp, 1.01607058_wp, 1.10392492_wp, 1.06738182_wp, & 0.83847457_wp, 0.84929248_wp, 0.89202977_wp, 1.28191768_wp, 1.04816778_wp, & 1.18783903_wp, 1.12577613_wp, 1.07089096_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 4.07059173_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_thf = gbsa_parameter ( & 7.60000000_wp, & 72.10610000_wp, & 0.88300000_wp, & 1.51283258_wp, & 0.97384049_wp, & 2.13313378_wp, & 0.00321234_wp, & 0.00000000_wp, & (/ -1.26534834_wp, -0.38257490_wp, -4.09584715_wp, -11.49248428_wp, -2.28495531_wp, & -2.77665627_wp, -1.85054315_wp, 0.44495052_wp, -0.14888673_wp, -0.33432044_wp, & -7.30686717_wp, -1.02690661_wp, -1.27926240_wp, 0.08021440_wp, -2.84402288_wp, & -1.73169407_wp, -1.33772159_wp, -1.26619795_wp, -1.91411354_wp, -0.71222136_wp, & 1.26567154_wp, 2.16892724_wp, -3.22730322_wp, -4.12740424_wp, -3.89760966_wp, & 4.09223758_wp, -5.03304885_wp, -2.45180651_wp, -1.85476216_wp, -1.56195343_wp, & -1.94488419_wp, -1.88602258_wp, -2.18577613_wp, -1.00941323_wp, -1.66179813_wp, & -1.33891719_wp, -2.07798380_wp, -0.36797833_wp, -4.47420253_wp, -0.59236245_wp, & -4.67142635_wp, -4.53271293_wp, -5.99871657_wp, -3.89947405_wp, -2.35405953_wp, & -1.94772715_wp, -2.10333242_wp, -1.79190144_wp, -1.49670517_wp, -1.73509399_wp, & -1.10254844_wp, -2.18102162_wp, -2.21044812_wp, -1.11592973_wp, -0.64292920_wp, & -0.37311158_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.50501321_wp, 0.26520566_wp, 6.20310562_wp, -7.15307863_wp, & -1.09923169_wp, -1.84428726_wp, -1.01114965_wp, -1.22676037_wp, -1.30980168_wp, & -0.98239986_wp, -0.82338883_wp, -0.32795559_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 1.12338649_wp, 1.61463977_wp, 0.30000000_wp, 0.30000000_wp, 0.64419364_wp, & 0.75304099_wp, 0.83443070_wp, 0.30000000_wp, 0.47102353_wp, 1.12975291_wp, & 0.76485787_wp, 0.41950731_wp, 0.68225131_wp, 0.62654769_wp, 0.83341801_wp, & 0.86414444_wp, 0.30000000_wp, 0.30000000_wp, 0.74846552_wp, 0.30000000_wp, & 0.81565115_wp, 0.80738342_wp, 0.84487289_wp, 0.91183172_wp, 0.30000000_wp, & 0.62345522_wp, 0.84526694_wp, 0.30000000_wp, 0.99850340_wp, 0.44962672_wp, & 0.75909759_wp, 0.76843242_wp, 0.88123707_wp, 1.00504191_wp, 0.61925510_wp, & 0.32183898_wp, 0.65107523_wp, 0.49730207_wp, 1.34379531_wp, 0.70219083_wp, & 0.81888637_wp, 0.82055754_wp, 1.03215502_wp, 1.00057014_wp, 1.08714453_wp, & 1.08373653_wp, 0.87931941_wp, 0.30000000_wp, 0.71661151_wp, 0.78178578_wp, & 0.78020090_wp, 0.76162353_wp, 0.57462767_wp, 0.90805482_wp, 0.66185709_wp, & 0.36731111_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.82223818_wp, 0.57529519_wp, 0.30000000_wp, 0.99075671_wp, & 0.63423577_wp, 0.87690771_wp, 1.06494277_wp, 0.92014192_wp, 0.80463279_wp, & 0.75064275_wp, 0.91286519_wp, 0.50938147_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 7.91609899_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_gbsa_toluene.fh000066400000000000000000000252121465000664200201200ustar00rootroot00000000000000type(gbsa_parameter),parameter :: gfn1_toluene = gbsa_parameter ( & 7.00000000_wp, & 92.14000000_wp, & 0.86700000_wp, & 1.59772343_wp, & 0.64164499_wp, & 2.65359512_wp, & 0.28199945_wp, & 0.00000000_wp, & (/ -1.52312760_wp, -0.47678463_wp, -7.62380554_wp, -6.90812975_wp, -2.83158018_wp, & -2.92375089_wp, -0.80591624_wp, 0.79482640_wp, -0.63332208_wp, -0.27278544_wp, & -7.63345991_wp, -10.62235584_wp, -3.00565892_wp, -0.45505795_wp, -3.13584269_wp, & -2.57652857_wp, -2.09566380_wp, -1.33010780_wp, -6.25286814_wp, -7.64027873_wp, & -5.85238752_wp, -2.42931989_wp, -5.86570370_wp, -11.73973648_wp, -5.98736548_wp, & -3.30804991_wp, -3.53465626_wp, -3.02206125_wp, -2.58097950_wp, -6.79254306_wp, & -2.65124749_wp, -2.33551214_wp, -2.41220535_wp, -1.81406443_wp, -2.50620689_wp, & -1.42840445_wp, -6.52812645_wp, -9.53201953_wp, -8.05597510_wp, 2.39232808_wp, & -3.18814624_wp, 0.36154727_wp, 0.00000000_wp, -3.92310422_wp, -1.06032777_wp, & -2.07890670_wp, -3.09915062_wp, -2.19810693_wp, -2.67057919_wp, -1.71200090_wp, & -1.93164354_wp, -2.12255908_wp, -3.05822619_wp, -1.51437103_wp, -2.69459743_wp, & -7.02947565_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -3.43977123_wp, -2.91379030_wp, -1.83568969_wp, -9.36954475_wp, & -1.59529996_wp, -1.87150137_wp, -1.77935600_wp, -2.23002166_wp, -1.17716732_wp, & -2.83594104_wp, -0.89073737_wp, -0.72715773_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.59677857_wp, 1.76929017_wp, 1.23211723_wp, 0.96953016_wp, 0.85327734_wp, & 0.87412731_wp, 1.04113131_wp, 0.94134128_wp, 0.60103713_wp, 1.43204334_wp, & 1.25452792_wp, 1.22631016_wp, 0.93369080_wp, 0.91665550_wp, 0.88636585_wp, & 0.80104483_wp, 0.85591347_wp, 1.12386362_wp, 1.16665338_wp, 1.36878004_wp, & 0.99178698_wp, 0.98978835_wp, 1.06853285_wp, 0.94022134_wp, 0.75038502_wp, & 0.92518355_wp, 0.89334771_wp, 1.04110771_wp, 0.57953935_wp, 0.57989441_wp, & 1.01601655_wp, 0.80917147_wp, 0.99263049_wp, 0.92749899_wp, 0.41146042_wp, & 1.08464627_wp, 1.07152274_wp, 1.28906739_wp, 1.29996342_wp, 1.31999377_wp, & 1.10573275_wp, 0.87109897_wp, 0.80000000_wp, 1.11439105_wp, 1.01989383_wp, & 1.12955327_wp, 1.31221601_wp, 1.65514191_wp, 0.74871587_wp, 0.76769207_wp, & 1.20800631_wp, 1.07316024_wp, 0.79441455_wp, 0.91117165_wp, 1.01986808_wp, & 0.67396733_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 1.17472851_wp, 1.02353501_wp, 0.92359467_wp, 0.99264541_wp, & 0.84587036_wp, 1.02358725_wp, 1.03471038_wp, 1.50286433_wp, 1.51200187_wp, & 1.16407973_wp, 1.20948300_wp, 1.07081432_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) type(gbsa_parameter),parameter :: gfn2_toluene = gbsa_parameter ( & 7.00000000_wp, & 92.14000000_wp, & 0.86700000_wp, & 1.56864732_wp, & 0.74685442_wp, & 2.83877748_wp, & 0.00000000_wp, & 0.00000000_wp, & (/ -1.50694301_wp, -0.52051145_wp, -5.30073377_wp, -11.52852601_wp, -2.92421984_wp, & -2.65057861_wp, -2.87903272_wp, -1.37047180_wp, -0.48751187_wp, -0.30335830_wp, & -5.94144474_wp, -1.48761509_wp, -2.06008258_wp, -0.86298441_wp, -2.84657014_wp, & -2.43262928_wp, -1.85698137_wp, -1.25700282_wp, -2.16031353_wp, -0.65822232_wp, & -5.77869522_wp, 0.19701829_wp, -4.70251132_wp, -2.05253608_wp, -2.51893952_wp, & -0.49254574_wp, 10.20719293_wp, -1.50073871_wp, -2.39361059_wp, -2.35183965_wp, & -2.44012978_wp, -2.20936107_wp, -2.35747455_wp, -1.74209746_wp, -2.29085994_wp, & -1.41351533_wp, -2.21343671_wp, -1.56167296_wp, -5.99538644_wp, -0.56598164_wp, & -4.47132656_wp, -2.43646746_wp, -3.71304534_wp, -2.72229012_wp, -1.77275188_wp, & -2.22658489_wp, -2.55569323_wp, -2.52509589_wp, -2.52561356_wp, -1.90592090_wp, & -2.01762201_wp, -2.39747582_wp, -2.87046623_wp, -1.00461466_wp, -0.24711217_wp, & -0.30616722_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, -0.74328559_wp, -3.65652173_wp, 2.99783090_wp, -0.43508472_wp, & -0.36780192_wp, -2.26238181_wp, -1.30799380_wp, -1.49987551_wp, -1.63838071_wp, & -1.30994279_wp, -0.95435762_wp, -0.99905842_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & (/ 0.30000000_wp, 1.53998804_wp, 0.67578863_wp, 0.97377845_wp, 0.81140818_wp, & 0.70398030_wp, 1.32614006_wp, 0.85560034_wp, 0.62220267_wp, 1.32703368_wp, & 0.74891818_wp, 0.30000000_wp, 0.68528486_wp, 0.90746438_wp, 0.90580718_wp, & 0.94868883_wp, 0.77839591_wp, 0.72209903_wp, 0.69511400_wp, 0.30000000_wp, & 1.05559918_wp, 1.05826730_wp, 1.04042554_wp, 0.80035125_wp, 0.89695582_wp, & 0.98962185_wp, 0.63768205_wp, 1.02347946_wp, 0.72529321_wp, 0.46166339_wp, & 0.70264395_wp, 0.79017965_wp, 0.69270983_wp, 0.94010259_wp, 0.30000000_wp, & 0.65877050_wp, 0.30000000_wp, 0.65424275_wp, 1.07262150_wp, 0.73384526_wp, & 1.04760606_wp, 0.76043320_wp, 1.19945969_wp, 0.88344350_wp, 0.80070141_wp, & 1.17400917_wp, 0.94331092_wp, 0.72523165_wp, 0.76250523_wp, 0.73447181_wp, & 0.55871535_wp, 0.66384378_wp, 0.59834033_wp, 0.79993610_wp, 0.59824016_wp, & 0.49615254_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.77923135_wp, 0.92170732_wp, 0.70388295_wp, 0.89972537_wp, & 0.97299413_wp, 0.85244821_wp, 1.09001850_wp, 0.95252827_wp, 0.60967486_wp, & 0.78738062_wp, 0.90805503_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) xtb-6.7.1/include/param_ref.fh000066400000000000000000014316051465000664200162350ustar00rootroot00000000000000! This file is computer generated, please do not modify it here, but ! generate it anew with the appropiate tool! (1906) ! SEC null - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710 data secq (2) / 1.0000000_wp /; data sscale(2)/ 0.0000000_wp/ data seccnD3(2) / 0.9117922_wp /; data seccn (2)/ 0.8943405_wp/ data secaiw (:,2) / & & 5.4415160_wp, 5.3912720_wp, 5.2466780_wp, 4.7462570_wp, & & 4.1122050_wp, 3.4827990_wp, 2.9256260_wp, 2.4586020_wp, & & 2.0763900_wp, 1.7660350_wp, 1.5138980_wp, 1.3080740_wp, & & 0.9987770_wp, 0.7833600_wp, 0.6286810_wp, 0.5145050_wp, & & 0.4281480_wp, 0.2867670_wp, 0.2047270_wp, 0.1187560_wp, & & 0.0772270_wp, 0.0349350_wp, 0.0197880_wp / ! SEC H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 data secq (1) / 0.0000000_wp /; data sscale(1)/ 0.5000000_wp/ data seccnD3(1) / 0.9117922_wp /; data seccn (1)/ 0.8943405_wp/ data secaiw (:,1) / & & 5.4415160_wp, 5.3912720_wp, 5.2466780_wp, 4.7462570_wp, & & 4.1122050_wp, 3.4827990_wp, 2.9256260_wp, 2.4586020_wp, & & 2.0763900_wp, 1.7660350_wp, 1.5138980_wp, 1.3080740_wp, & & 0.9987770_wp, 0.7833600_wp, 0.6286810_wp, 0.5145050_wp, & & 0.4281480_wp, 0.2867670_wp, 0.2047270_wp, 0.1187560_wp, & & 0.0772270_wp, 0.0349350_wp, 0.0197880_wp / ! SEC C6H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 data secq (6) / -0.0187784_wp /; data sscale(6)/ 0.1666667_wp/ data seccnD3(6) / 3.1417714_wp /; data seccn (6)/ 3.0308560_wp/ data secaiw (:,6) / & & 68.5832590_wp, 67.5115260_wp, 64.6123080_wp, 56.1286650_wp, & & 47.4318310_wp, 39.9459190_wp, 33.7814890_wp, 28.7553020_wp, & & 24.6561470_wp, 21.2992860_wp, 18.5340330_wp, 16.2406480_wp, & & 12.7133690_wp, 10.1832050_wp, 8.3194640_wp, 6.9133790_wp, & & 5.8298100_wp, 4.0106600_wp, 2.9230920_wp, 1.7494800_wp, & & 1.1654830_wp, 0.5523060_wp, 0.3242020_wp / ! SEC NH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 data secq (7) / -0.1877074_wp /; data sscale(7)/ 1.0000000_wp/ data seccnD3(7) / 2.9902643_wp /; data seccn (7)/ 2.5786984_wp/ data secaiw (:,7) / & & 13.8928580_wp, 13.7335660_wp, 13.2948950_wp, 11.9342710_wp, & & 10.4022050_wp, 8.9706190_wp, 7.7218140_wp, 6.6635680_wp, & & 5.7772340_wp, 5.0371340_wp, 4.4181730_wp, 3.8984410_wp, & & 3.0872240_wp, 2.4956330_wp, 2.0539790_wp, 1.7170460_wp, & & 1.4549570_wp, 1.0095450_wp, 0.7395630_wp, 0.4445600_wp, & & 0.2961500_wp, 0.1392520_wp, 0.0809340_wp / ! SEC CO - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 data secq (8) / -0.0669918_wp /; data sscale(8)/ 1.0000000_wp/ data seccnD3(8) / 0.9999501_wp /; data seccn (8)/ 0.8555886_wp/ data secaiw (:,8) / & & 12.9390420_wp, 12.8215110_wp, 12.4887870_wp, 11.3861750_wp, & & 10.0547130_wp, 8.7593060_wp, 7.6055220_wp, 6.6166590_wp, & & 5.7823860_wp, 5.0816990_wp, 4.4924840_wp, 3.9949630_wp, & & 3.2117190_wp, 2.6333830_wp, 2.1960400_wp, 1.8580780_wp, & & 1.5918740_wp, 1.1306230_wp, 0.8437390_wp, 0.5212300_wp, & & 0.3539970_wp, 0.1716310_wp, 0.1015580_wp / ! SEC O2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data secq (9) / 0.0000000_wp /; data sscale(9)/ 0.5000000_wp/ data seccnD3(9) / 0.9990000_wp /; data seccn (9)/ 0.9800000_wp/ data secaiw (:,9) / & & 10.3975870_wp, 10.3144230_wp, 10.0802310_wp, 9.3150480_wp, & & 8.4027020_wp, 7.5095120_wp, 6.6939110_wp, 5.9700690_wp, & & 5.3361820_wp, 4.7845300_wp, 4.3054570_wp, 3.8891980_wp, & & 3.2100590_wp, 2.6878840_wp, 2.2798670_wp, 1.9559530_wp, & & 1.6950280_wp, 1.2295900_wp, 0.9306730_wp, 0.5848620_wp, & & 0.4008950_wp, 0.1959850_wp, 0.1160240_wp / ! REF N2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data secq (10) / 0.0000000_wp /; data sscale(10)/ 0.5000000_wp/ data seccnD3(10) / 1.0000000_wp /; data seccn (10)/ 0.9810000_wp/ data secaiw (:,10) / & & 11.6125430_wp, 11.5410500_wp, 11.3332410_wp, 10.5895270_wp, & & 9.5886300_wp, 8.5228410_wp, 7.5106350_wp, 6.6043140_wp, & & 5.8164280_wp, 5.1406550_wp, 4.5636850_wp, 4.0709240_wp, & & 3.2858130_wp, 2.6994530_wp, 2.2527560_wp, 1.9059510_wp, & & 1.6320270_wp, 1.1565830_wp, 0.8609730_wp, 0.5294970_wp, & & 0.3582750_wp, 0.1725840_wp, 0.1018070_wp / ! REF F2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data secq (11) / 0.0000000_wp /; data sscale(11)/ 0.5000000_wp/ data seccnD3(11) / 0.9790000_wp /; data seccn (11)/ 0.9610000_wp/ data secaiw (:,11) / & & 8.1455493_wp, 8.1058081_wp, 7.9903083_wp, 7.5756433_wp, & & 7.0109396_wp, 6.3972855_wp, 5.7985381_wp, 5.2452249_wp, & & 4.7476246_wp, 4.3059510_wp, 3.9161167_wp, 3.5725710_wp, & & 3.0018411_wp, 2.5535671_wp, 2.1967930_wp, 1.9088609_wp, & & 1.6733812_wp, 1.2435728_wp, 0.9590400_wp, 0.6186562_wp, & & 0.4313276_wp, 0.2159017_wp, 0.1291912_wp / ! SEC Cl2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data secq (17) / 0.0000000_wp /; data sscale(17)/ 0.5000000_wp/ data seccnD3(17) / 0.9950000_wp /; data seccn (17)/ 0.9770000_wp/ data secaiw (:,17) / & & 30.5968154_wp, 30.2907908_wp, 29.4281025_wp, 26.5588368_wp, & & 23.0571447_wp, 19.6470649_wp, 16.6420247_wp, 14.1130996_wp, & & 12.0267253_wp, 10.3165485_wp, 8.9140109_wp, 7.7590140_wp, & & 6.0042243_wp, 4.7671234_wp, 3.8705622_wp, 3.2039005_wp, & & 2.6965878_wp, 1.8588040_wp, 1.3665825_wp, 0.8411737_wp, & & 0.5795824_wp, 0.2981883_wp, 0.1870572_wp / ! REF H - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 1) / 0.00000000000000_wp / data refh (1, 1) / 0.00000000000000_wp / data gffq (1, 1) / 0.00000000000000_wp / data gffh (1, 1) / 0.00000000000000_wp / data dftq (1, 1) / 0.00000000000000_wp / data dfth (1, 1) / 0.00000000000000_wp / data pbcq (1, 1) / 0.00000000000000_wp / data pbch (1, 1) / 0.00000000000000_wp / data clsq (1, 1) / 0.00000000000000_wp / data clsh (1, 1) / 0.00000000000000_wp / data hcount (1, 1) / 0.00000000000000_wp / data ascale (1, 1) / 1.00000000000000_wp / data refcovcn(1, 1) / 0.00000000000000_wp / data refcn (1, 1) / 0.00000000000000_wp / data refsys (1, 1) / 1 / data alphaiw(:,1, 1) / & & 5.0540160_wp, 4.9668210_wp, 4.7244390_wp, 3.9707860_wp, & & 3.1655030_wp, 2.4886460_wp, 1.9670460_wp, 1.5750840_wp, & & 1.2804290_wp, 1.0565330_wp, 0.8839250_wp, 0.7488080_wp, & & 0.5550060_wp, 0.4262920_wp, 0.3369390_wp, 0.2726050_wp, & & 0.2248580_wp, 0.1483870_wp, 0.1049920_wp, 0.0603100_wp, & & 0.0390250_wp, 0.0175590_wp, 0.0099250_wp / ! REF H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 1) / 0.00000000000000_wp / data refh (2, 1) / 0.00000000000000_wp / data gffq (2, 1) / 0.00000000000000_wp / data gffh (2, 1) / 0.00000000000000_wp / data dftq (2, 1) / 0.00000000000000_wp / data dfth (2, 1) / 0.00000000000000_wp / data pbcq (2, 1) / 0.00000000000000_wp / data pbch (2, 1) / 0.00000000000000_wp / data clsq (2, 1) / 0.00000000000000_wp / data clsh (2, 1) / 0.00000000000000_wp / data hcount (2, 1) / 0.00000000000000_wp / data ascale (2, 1) / 0.50000000000000_wp / data refcovcn(2, 1) / 0.89422436546040_wp / data refcn (2, 1) / 0.91179218222140_wp / data refsys (2, 1) / 1 / data alphaiw(:,2, 1) / & & 5.4415160_wp, 5.3912720_wp, 5.2466780_wp, 4.7462570_wp, & & 4.1122050_wp, 3.4827990_wp, 2.9256260_wp, 2.4586020_wp, & & 2.0763900_wp, 1.7660350_wp, 1.5138980_wp, 1.3080740_wp, & & 0.9987770_wp, 0.7833600_wp, 0.6286810_wp, 0.5145050_wp, & & 0.4281480_wp, 0.2867670_wp, 0.2047270_wp, 0.1187560_wp, & & 0.0772270_wp, 0.0349350_wp, 0.0197880_wp / data refn(1) / 2 / ! REF He - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 2) / 0.0_wp / data refh (1, 2) / 0.00000000000000_wp / data gffq (1, 2) / 0.00000000000000_wp / data gffh (1, 2) / 0.00000000000000_wp / data dftq (1, 2) / 0.0_wp / data dfth (1, 2) / 0.00000000000000_wp / data pbcq (1, 2) / 0.0_wp / data pbch (1, 2) / 0.00000000000000_wp / data clsq (1, 2) / 0.00000000000000_wp / data clsh (1, 2) / 0.00000000000000_wp / data hcount (1, 2) / 0.00000000000000_wp / data ascale (1, 2) / 1.00000000000000_wp / data refcovcn(1, 2) / 0.00000000000000_wp / data refcn (1, 2) / 0.00000000000000_wp / data refsys (1, 2) / 1 / data alphaiw(:,1, 2) / & & 1.4546360_wp, 1.4502130_wp, 1.4371400_wp, 1.3875900_wp, & & 1.3135450_wp, 1.2243600_wp, 1.1286130_wp, 1.0327800_wp, & & 0.9410580_wp, 0.8557720_wp, 0.7779290_wp, 0.7077040_wp, & & 0.5886400_wp, 0.4940120_wp, 0.4187090_wp, 0.3583530_wp, & & 0.3095160_wp, 0.2223000_wp, 0.1665090_wp, 0.1026240_wp, & & 0.0691900_wp, 0.0327930_wp, 0.0189800_wp / data refn(2) / 1 / ! REF Li - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 3) / -0.00000000000000_wp / data refh (1, 3) / 0.00000000000000_wp / data gffq (1, 3) / 0.00000000000000_wp / data gffh (1, 3) / 0.00000000000000_wp / data dftq (1, 3) / -0.00000000000000_wp / data dfth (1, 3) / 0.00000000000000_wp / data pbcq (1, 3) / -0.00000000000000_wp / data pbch (1, 3) / 0.00000000000000_wp / data clsq (1, 3) / 0.00000000000000_wp / data clsh (1, 3) / 0.00000000000000_wp / data hcount (1, 3) / 0.00000000000000_wp / data ascale (1, 3) / 1.00000000000000_wp / data refcovcn(1, 3) / 0.00000000000000_wp / data refcn (1, 3) / 0.00000000000000_wp / data refsys (1, 3) / 1 / data alphaiw(:,1, 3) / & & 149.6846930_wp, 101.0937750_wp, 51.6672830_wp, 18.0181080_wp, & & 8.9093460_wp, 5.3309030_wp, 3.5697190_wp, 2.5730730_wp, & & 1.9537540_wp, 1.5421740_wp, 1.2543870_wp, 1.0449370_wp, & & 0.7658330_wp, 0.5922860_wp, 0.4760820_wp, 0.3938140_wp, & & 0.3330090_wp, 0.2345470_wp, 0.1766850_wp, 0.1133040_wp, & & 0.0802740_wp, 0.0424220_wp, 0.0264160_wp / ! REF LiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 3) / 0.35924680736483_wp / data refh (2, 3) / -0.35924680736483_wp / data gffq (2, 3) / 0.37061732228445_wp / data gffh (2, 3) / -0.37061732228445_wp / data dftq (2, 3) / 0.39342500000000_wp / data dfth (2, 3) / -0.39345400000000_wp / data pbcq (2, 3) / 0.35924680736483_wp / data pbch (2, 3) / -0.35924680736483_wp / data clsq (2, 3) / 0.37061732228445_wp / data clsh (2, 3) / -0.37061732228445_wp / data hcount (2, 3) / 1.00000000000000_wp / data ascale (2, 3) / 1.00000000000000_wp / data refcovcn(2, 3) / 0.80196797025252_wp / data refcn (2, 3) / 0.98647651737145_wp / data refsys (2, 3) / 1 / data alphaiw(:,2, 3) / & & 27.7934790_wp, 25.9220070_wp, 21.8214140_wp, 14.1717810_wp, & & 9.4824880_wp, 6.7129090_wp, 4.9857250_wp, 3.8465020_wp, & & 3.0589760_wp, 2.4932250_wp, 2.0736610_wp, 1.7541010_wp, & & 1.3073430_wp, 1.0165020_wp, 0.8161580_wp, 0.6719100_wp, & & 0.5643080_wp, 0.3893270_wp, 0.2870170_wp, 0.1768550_wp, & & 0.1211260_wp, 0.0602840_wp, 0.0362580_wp / ! REF Cl4Li4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 3) / 0.60553105026862_wp / data refh (3, 3) / -0.60553105026862_wp / data gffq (3, 3) / 0.44400000000000_wp / data gffh (3, 3) / -0.44400000000000_wp / data dftq (3, 3) / 0.60553105026862_wp / data dfth (3, 3) / -0.60553105026862_wp / data pbcq (3, 3) / 0.25700000000000_wp / data pbch (3, 3) / -0.25700000000000_wp / data clsq (3, 3) / 0.50233549783851_wp / data clsh (3, 3) / -0.50233549783851_wp / data hcount (3, 3) / 4.00000000000000_wp / data ascale (3, 3) / 0.25000000000000_wp / data refcovcn(3, 3) / 4.55700000000000_wp / data refcn (3, 3) / 6.93900000000000_wp / data refsys (3, 3) / 17 / data alphaiw(:,3, 3) / & & 84.6459010_wp, 83.6841238_wp, 80.9655079_wp, 72.0284169_wp, & & 61.4818132_wp, 51.5922762_wp, 43.1612588_wp, 36.2527416_wp, & & 30.6710866_wp, 26.1700904_wp, 22.5260442_wp, 19.5557200_wp, & & 15.0928030_wp, 11.9795535_wp, 9.7376006_wp, 8.0762262_wp, & & 6.8136584_wp, 4.7267579_wp, 3.4948520_wp, 2.1681444_wp, & & 1.4997611_wp, 0.7718181_wp, 0.4815951_wp / data refn(3) / 3 / ! REF Be - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 4) / -0.00000000000000_wp / data refh (1, 4) / 0.00000000000000_wp / data gffq (1, 4) / 0.00000000000000_wp / data gffh (1, 4) / 0.00000000000000_wp / data dftq (1, 4) / -0.00000000000000_wp / data dfth (1, 4) / 0.00000000000000_wp / data pbcq (1, 4) / -0.00000000000000_wp / data pbch (1, 4) / 0.00000000000000_wp / data clsq (1, 4) / 0.00000000000000_wp / data clsh (1, 4) / 0.00000000000000_wp / data hcount (1, 4) / 0.00000000000000_wp / data ascale (1, 4) / 1.00000000000000_wp / data refcovcn(1, 4) / 0.00000000000000_wp / data refcn (1, 4) / 0.00000000000000_wp / data refsys (1, 4) / 1 / data alphaiw(:,1, 4) / & & 42.8790460_wp, 39.9295910_wp, 33.1319060_wp, 19.8584460_wp, & & 12.0562070_wp, 7.8731240_wp, 5.5003700_wp, 4.0522140_wp, & & 3.1097180_wp, 2.4633930_wp, 2.0011630_wp, 1.6591860_wp, & & 1.1965720_wp, 0.9061710_wp, 0.7119670_wp, 0.5756820_wp, & & 0.4763260_wp, 0.3199380_wp, 0.2321350_wp, 0.1411470_wp, & & 0.0965570_wp, 0.0488560_wp, 0.0302000_wp / ! REF BeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 4) / 0.35318171705506_wp / data refh (2, 4) / -0.35318171705506_wp / data gffq (2, 4) / 0.17355187691088_wp / data gffh (2, 4) / -0.17355187691088_wp / data dftq (2, 4) / 0.16760600000000_wp / data dfth (2, 4) / -0.16760000000000_wp / data pbcq (2, 4) / 0.35318171705506_wp / data pbch (2, 4) / -0.35318171705506_wp / data clsq (2, 4) / 0.17355187691088_wp / data clsh (2, 4) / -0.17355187691088_wp / data hcount (2, 4) / 1.00000000000000_wp / data ascale (2, 4) / 1.00000000000000_wp / data refcovcn(2, 4) / 0.87483634146801_wp / data refcn (2, 4) / 0.98079323297698_wp / data refsys (2, 4) / 1 / data alphaiw(:,2, 4) / & & 33.9191750_wp, 30.6229690_wp, 25.1809150_wp, 17.1197860_wp, & & 12.0494810_wp, 8.7823960_wp, 6.6233290_wp, 5.1483500_wp, & & 4.1059930_wp, 3.3462160_wp, 2.7771820_wp, 2.3408840_wp, & & 1.7276510_wp, 1.3276250_wp, 1.0528460_wp, 0.8562260_wp, & & 0.7107890_wp, 0.4781520_wp, 0.3456310_wp, 0.2073370_wp, & & 0.1396630_wp, 0.0681800_wp, 0.0409330_wp / ! REF BeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 4) / 0.47868871444650_wp / data refh (3, 4) / -0.23934435722325_wp / data gffq (3, 4) / 0.31121011558254_wp / data gffh (3, 4) / -0.15560505779127_wp / data dftq (3, 4) / 0.33482500000000_wp / data dfth (3, 4) / -0.16740900000000_wp / data pbcq (3, 4) / 0.47868871444650_wp / data pbch (3, 4) / -0.23934435722325_wp / data clsq (3, 4) / 0.31121011558254_wp / data clsh (3, 4) / -0.15560505779127_wp / data hcount (3, 4) / 2.00000000000000_wp / data ascale (3, 4) / 1.00000000000000_wp / data refcovcn(3, 4) / 1.75692293756846_wp / data refcn (3, 4) / 1.96965813264154_wp / data refsys (3, 4) / 1 / data alphaiw(:,3, 4) / & & 20.3763510_wp, 19.9881660_wp, 18.9207290_wp, 15.6997430_wp, & & 12.3941440_wp, 9.6994520_wp, 7.6613340_wp, 6.1448630_wp, & & 5.0098820_wp, 4.1485350_wp, 3.4841730_wp, 2.9633890_wp, & & 2.2143260_wp, 1.7146750_wp, 1.3662970_wp, 1.1143890_wp, & & 0.9266450_wp, 0.6239030_wp, 0.4502460_wp, 0.2684610_wp, & & 0.1795900_wp, 0.0862930_wp, 0.0511440_wp / ! REF Be4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 4) / -0.65605016262773_wp / data refh (4, 4) / 0.00000000000000_wp / data gffq (4, 4) / 0.68500000000000_wp / data gffh (4, 4) / -0.68500000000000_wp / data dftq (4, 4) / -0.65605016262773_wp / data dfth (4, 4) / 0.00000000000000_wp / data pbcq (4, 4) / 0.34700000000000_wp / data pbch (4, 4) / -0.34700000000000_wp / data clsq (4, 4) / 0.34700000000000_wp / data clsh (4, 4) / -0.34700000000000_wp / data hcount (4, 4) / 4.00000000000000_wp / data ascale (4, 4) / 0.25000000000000_wp / data refcovcn(4, 4) / 8.44900000000000_wp / data refcn (4, 4) / 10.26200000000000_wp / data refsys (4, 4) / 9 / data alphaiw(:,4, 4) / & & 50.8062040_wp, 50.0592716_wp, 48.0905154_wp, 42.5028663_wp, & & 36.7056665_wp, 31.5232793_wp, 27.1066190_wp, 23.4118521_wp, & & 20.3403941_wp, 17.7870106_wp, 15.6568911_wp, 13.8703586_wp, & & 11.0817107_wp, 9.0435022_wp, 7.5156407_wp, 6.3438199_wp, & & 5.4266858_wp, 3.8505033_wp, 2.8781608_wp, 1.9058183_wp, & & 1.2248615_wp, 0.6029055_wp, 0.3602096_wp / data refn(4) / 4 / ! REF B - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 5) / -0.00000000000001_wp / data refh (1, 5) / 0.00000000000000_wp / data gffq (1, 5) / 0.00000000000000_wp / data gffh (1, 5) / 0.00000000000000_wp / data dftq (1, 5) / -0.00000000000001_wp / data dfth (1, 5) / 0.00000000000000_wp / data pbcq (1, 5) / -0.00000000000001_wp / data pbch (1, 5) / 0.00000000000000_wp / data clsq (1, 5) / 0.00000000000000_wp / data clsh (1, 5) / 0.00000000000000_wp / data hcount (1, 5) / 0.00000000000000_wp / data ascale (1, 5) / 1.00000000000000_wp / data refcovcn(1, 5) / 0.00000000000000_wp / data refcn (1, 5) / 0.00000000000000_wp / data refsys (1, 5) / 1 / data alphaiw(:,1, 5) / & & 22.1068880_wp, 21.3442260_wp, 19.4317910_wp, 14.6694210_wp, & & 10.6975470_wp, 7.9023200_wp, 5.9922100_wp, 4.6684490_wp, & & 3.7269880_wp, 3.0389440_wp, 2.5231990_wp, 2.1277390_wp, & & 1.5720620_wp, 1.2095680_wp, 0.9603270_wp, 0.7816570_wp, & & 0.6491900_wp, 0.4364560_wp, 0.3146920_wp, 0.1873730_wp, & & 0.1252700_wp, 0.0602010_wp, 0.0356010_wp / ! REF BH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 5) / 0.15557155274674_wp / data refh (2, 5) / -0.15557155274761_wp / data gffq (2, 5) / -0.10464538187607_wp / data gffh (2, 5) / 0.10464538187607_wp / data dftq (2, 5) / 0.06722800000000_wp / data dfth (2, 5) / -0.06723200000000_wp / data pbcq (2, 5) / 0.15557155274674_wp / data pbch (2, 5) / -0.15557155274761_wp / data clsq (2, 5) / -0.10464538187607_wp / data clsh (2, 5) / 0.10464538187607_wp / data hcount (2, 5) / 1.00000000000000_wp / data ascale (2, 5) / 1.00000000000000_wp / data refcovcn(2, 5) / 0.93017535174568_wp / data refcn (2, 5) / 0.97061615724771_wp / data refsys (2, 5) / 1 / data alphaiw(:,2, 5) / & & 20.5521070_wp, 19.9101690_wp, 18.3552210_wp, 14.5802680_wp, & & 11.3056180_wp, 8.8165140_wp, 6.9794390_wp, 5.6206180_wp, & & 4.6022690_wp, 3.8263850_wp, 3.2251530_wp, 2.7516720_wp, & & 2.0664510_wp, 1.6059710_wp, 1.2828710_wp, 1.0479810_wp, & & 0.8721210_wp, 0.5869300_wp, 0.4224710_wp, 0.2500750_wp, & & 0.1661340_wp, 0.0788140_wp, 0.0462310_wp / ! REF BH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 5) / 0.19433603553394_wp / data refh (3, 5) / -0.09716801776697_wp / data gffq (3, 5) / -0.20153708141000_wp / data gffh (3, 5) / 0.10076854070500_wp / data dftq (3, 5) / 0.10046100000000_wp / data dfth (3, 5) / -0.05023400000000_wp / data pbcq (3, 5) / 0.19433603553394_wp / data pbch (3, 5) / -0.09716801776697_wp / data clsq (3, 5) / -0.20153708141000_wp / data clsh (3, 5) / 0.10076854070500_wp / data hcount (3, 5) / 2.00000000000000_wp / data ascale (3, 5) / 1.00000000000000_wp / data refcovcn(3, 5) / 1.86318070483743_wp / data refcn (3, 5) / 1.94412533738189_wp / data refsys (3, 5) / 1 / data alphaiw(:,3, 5) / & & 20.2806350_wp, 19.1635070_wp, 17.8009360_wp, 14.8840980_wp, & & 12.0983160_wp, 9.7836060_wp, 7.9569310_wp, 6.5370310_wp, & & 5.4328530_wp, 4.5678260_wp, 3.8830910_wp, 3.3348630_wp, & & 2.5273350_wp, 1.9752950_wp, 1.5835380_wp, 1.2965230_wp, & & 1.0804740_wp, 0.7281530_wp, 0.5240250_wp, 0.3095240_wp, & & 0.2050450_wp, 0.0966460_wp, 0.0564440_wp / ! REF BH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 5) / 0.24475443834742_wp / data refh (4, 5) / -0.08158481278247_wp / data gffq (4, 5) / -0.28222637549158_wp / data gffh (4, 5) / 0.09407545849719_wp / data dftq (4, 5) / 0.16753000000000_wp / data dfth (4, 5) / -0.05584833333333_wp / data pbcq (4, 5) / 0.24475443834742_wp / data pbch (4, 5) / -0.08158481278247_wp / data clsq (4, 5) / -0.28222637549158_wp / data clsh (4, 5) / 0.09407545849719_wp / data hcount (4, 5) / 3.00000000000000_wp / data ascale (4, 5) / 1.00000000000000_wp / data refcovcn(4, 5) / 2.79150308430417_wp / data refcn (4, 5) / 2.91284702438220_wp / data refsys (4, 5) / 1 / data alphaiw(:,4, 5) / & & 17.3839000_wp, 17.1992340_wp, 16.6725580_wp, 14.8986510_wp, & & 12.7407520_wp, 10.6754850_wp, 8.8969080_wp, 7.4349140_wp, & & 6.2546920_wp, 5.3056760_wp, 4.5401840_wp, 3.9186610_wp, & & 2.9899200_wp, 2.3464510_wp, 1.8858730_wp, 1.5464990_wp, & & 1.2900300_wp, 0.8701190_wp, 0.6260260_wp, 0.3691130_wp, & & 0.2439620_wp, 0.1143850_wp, 0.0665550_wp / ! REF B2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 5) / 0.14920702115395_wp / data refh (5, 5) / -0.04973567371798_wp / data gffq (5, 5) / -0.34038820700608_wp / data gffh (5, 5) / 0.11346273566869_wp / data dftq (5, 5) / 0.04833100000000_wp / data dfth (5, 5) / -0.01613466666667_wp / data pbcq (5, 5) / 0.14920702115395_wp / data pbch (5, 5) / -0.04973567371798_wp / data clsq (5, 5) / -0.34038820700608_wp / data clsh (5, 5) / 0.11346273566869_wp / data hcount (5, 5) / 6.00000000000000_wp / data ascale (5, 5) / 0.50000000000000_wp / data refcovcn(5, 5) / 4.41327468359181_wp / data refcn (5, 5) / 4.58564454717390_wp / data refsys (5, 5) / 1 / data alphaiw(:,5, 5) / & & 33.3389310_wp, 33.0011270_wp, 32.0357710_wp, 28.7639060_wp, & & 24.7422160_wp, 20.8503600_wp, 17.4641170_wp, 14.6555110_wp, & & 12.3709610_wp, 10.5223950_wp, 9.0236300_wp, 7.8016400_wp, & & 5.9670990_wp, 4.6901690_wp, 3.7733460_wp, 3.0963780_wp, & & 2.5840490_wp, 1.7440470_wp, 1.2552220_wp, 0.7404570_wp, & & 0.4896440_wp, 0.2299100_wp, 0.1339700_wp / data refn(5) / 5 / ! REF C - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 6) / -0.00000000000001_wp / data refh (1, 6) / 0.00000000000000_wp / data gffq (1, 6) / 0.00000000000000_wp / data gffh (1, 6) / 0.00000000000000_wp / data dftq (1, 6) / -0.00000000000001_wp / data dfth (1, 6) / 0.00000000000000_wp / data pbcq (1, 6) / -0.00000000000001_wp / data pbch (1, 6) / 0.00000000000000_wp / data clsq (1, 6) / 0.00000000000000_wp / data clsh (1, 6) / 0.00000000000000_wp / data hcount (1, 6) / 0.00000000000000_wp / data ascale (1, 6) / 1.00000000000000_wp / data refcovcn(1, 6) / 0.00000000000000_wp / data refcn (1, 6) / 0.00000000000000_wp / data refsys (1, 6) / 1 / data alphaiw(:,1, 6) / & & 12.3555340_wp, 12.1386640_wp, 11.5492610_wp, 9.7999490_wp, & & 7.9916820_wp, 6.4691120_wp, 5.2715550_wp, 4.3463700_wp, & & 3.6298580_wp, 3.0691570_wp, 2.6246820_wp, 2.2676780_wp, & & 1.7384300_wp, 1.3729830_wp, 1.1110210_wp, 0.9172590_wp, & & 0.7701000_wp, 0.5269110_wp, 0.3835030_wp, 0.2298730_wp, & & 0.1535810_wp, 0.0732580_wp, 0.0431920_wp / ! REF CH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 6) / -0.12994792301999_wp / data refh (2, 6) / 0.12994792301999_wp / data gffq (2, 6) / -0.17123705791311_wp / data gffh (2, 6) / 0.17123705791311_wp / data dftq (2, 6) / -0.01475500000000_wp / data dfth (2, 6) / 0.01475400000000_wp / data pbcq (2, 6) / -0.12994792301999_wp / data pbch (2, 6) / 0.12994792301999_wp / data clsq (2, 6) / -0.17123705791311_wp / data clsh (2, 6) / 0.17123705791311_wp / data hcount (2, 6) / 1.00000000000000_wp / data ascale (2, 6) / 1.00000000000000_wp / data refcovcn(2, 6) / 0.91894761153698_wp / data refcn (2, 6) / 0.98678926403687_wp / data refsys (2, 6) / 1 / data alphaiw(:,2, 6) / & & 14.5482810_wp, 14.2754640_wp, 13.3786710_wp, 11.3492310_wp, & & 9.4185310_wp, 7.7719120_wp, 6.4361850_wp, 5.3728750_wp, & & 4.5287720_wp, 3.8553340_wp, 3.3134960_wp, 2.8732790_wp, & & 2.2127670_wp, 1.7514880_wp, 1.4184590_wp, 1.1710210_wp, & & 0.9825780_wp, 0.6705550_wp, 0.4865370_wp, 0.2899040_wp, & & 0.1927160_wp, 0.0910580_wp, 0.0533330_wp / ! REF C2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 6) / -0.07885200894330_wp / data refh (3, 6) / 0.07885200894330_wp / data gffq (3, 6) / -0.14210003554128_wp / data gffh (3, 6) / 0.14210003554128_wp / data dftq (3, 6) / -0.09381500000000_wp / data dfth (3, 6) / 0.09381750000000_wp / data pbcq (3, 6) / -0.07885200894330_wp / data pbch (3, 6) / 0.07885200894330_wp / data clsq (3, 6) / -0.14210003554128_wp / data clsh (3, 6) / 0.14210003554128_wp / data hcount (3, 6) / 2.00000000000000_wp / data ascale (3, 6) / 0.50000000000000_wp / data refcovcn(3, 6) / 1.90786062124811_wp / data refcn (3, 6) / 1.99847658843687_wp / data refsys (3, 6) / 1 / data alphaiw(:,3, 6) / & & 23.0116230_wp, 22.7312670_wp, 21.9447640_wp, 19.4160980_wp, & & 16.5257670_wp, 13.8835800_wp, 11.6644030_wp, 9.8566400_wp, & & 8.3954220_wp, 7.2118160_wp, 6.2469570_wp, 5.4540580_wp, & & 4.2475560_wp, 3.3914730_wp, 2.7655050_wp, 2.2955930_wp, & & 1.9346700_wp, 1.3305920_wp, 0.9701360_wp, 0.5811850_wp, & & 0.3874320_wp, 0.1836940_wp, 0.1078100_wp / ! REF C2H4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 6) / -0.07676292658733_wp / data refh (4, 6) / 0.03838146329367_wp / data gffq (4, 6) / -0.22250854670718_wp / data gffh (4, 6) / 0.11125427335359_wp / data dftq (4, 6) / -0.07569600000000_wp / data dfth (4, 6) / 0.03783500000000_wp / data pbcq (4, 6) / -0.07676292658733_wp / data pbch (4, 6) / 0.03838146329367_wp / data clsq (4, 6) / -0.22250854670718_wp / data clsh (4, 6) / 0.11125427335359_wp / data hcount (4, 6) / 4.00000000000000_wp / data ascale (4, 6) / 0.50000000000000_wp / data refcovcn(4, 6) / 2.83122393221341_wp / data refcn (4, 6) / 2.99872598643336_wp / data refsys (4, 6) / 1 / data alphaiw(:,4, 6) / & & 27.4537640_wp, 27.0921900_wp, 26.0934140_wp, 23.0050050_wp, & & 19.6170750_wp, 16.5717410_wp, 14.0107840_wp, 11.9057630_wp, & & 10.1859920_wp, 8.7791490_wp, 7.6227700_wp, 6.6661200_wp, & & 5.2000230_wp, 4.1529630_wp, 3.3845150_wp, 2.8065480_wp, & & 2.3623130_wp, 1.6190990_wp, 1.1765830_wp, 0.7009620_wp, & & 0.4652560_wp, 0.2188710_wp, 0.1277540_wp / ! REF C2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 6) / -0.09463126916388_wp / data refh (5, 6) / 0.03154375638796_wp / data gffq (5, 6) / -0.25653918216622_wp / data gffh (5, 6) / 0.08551306072207_wp / data dftq (5, 6) / -0.07884500000000_wp / data dfth (5, 6) / 0.02627566666667_wp / data pbcq (5, 6) / -0.09463126916388_wp / data pbch (5, 6) / 0.03154375638796_wp / data clsq (5, 6) / -0.25653918216622_wp / data clsh (5, 6) / 0.08551306072207_wp / data hcount (5, 6) / 6.00000000000000_wp / data ascale (5, 6) / 0.50000000000000_wp / data refcovcn(5, 6) / 3.74870030209262_wp / data refcn (5, 6) / 3.98439894415100_wp / data refsys (5, 6) / 1 / data alphaiw(:,5, 6) / & & 28.3352760_wp, 28.0932470_wp, 27.3990360_wp, 25.0151020_wp, & & 22.0076950_wp, 18.9989890_wp, 16.2867160_wp, 13.9588710_wp, & & 12.0051730_wp, 10.3795410_wp, 9.0286370_wp, 7.9030880_wp, & & 6.1676970_wp, 4.9231280_wp, 4.0083160_wp, 3.3200870_wp, & & 2.7913060_wp, 1.9077980_wp, 1.3830030_wp, 0.8207370_wp, & & 0.5431290_wp, 0.2541200_wp, 0.1477570_wp / ! REF C6H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (6, 6) / -0.02858894127595_wp / data refh (6, 6) / 0.02858894127595_wp / data gffq (6, 6) / -0.10441353918078_wp / data gffh (6, 6) / 0.10441353918078_wp / data dftq (6, 6) / -0.03982383333333_wp / data dfth (6, 6) / 0.03982566666667_wp / data pbcq (6, 6) / -0.02858894127595_wp / data pbch (6, 6) / 0.02858894127595_wp / data clsq (6, 6) / -0.10441353918078_wp / data clsh (6, 6) / 0.10441353918078_wp / data hcount (6, 6) / 6.00000000000000_wp / data ascale (6, 6) / 0.16666666666667_wp / data refcovcn(6, 6) / 2.91832701804388_wp / data refcn (6, 6) / 3.14177128194115_wp / data refsys (6, 6) / 1 / data alphaiw(:,6, 6) / & & 68.5832590_wp, 67.5115260_wp, 64.6123080_wp, 56.1286650_wp, & & 47.4318310_wp, 39.9459190_wp, 33.7814890_wp, 28.7553020_wp, & & 24.6561470_wp, 21.2992860_wp, 18.5340330_wp, 16.2406480_wp, & & 12.7133690_wp, 10.1832050_wp, 8.3194640_wp, 6.9133790_wp, & & 5.8298100_wp, 4.0106600_wp, 2.9230920_wp, 1.7494800_wp, & & 1.1654830_wp, 0.5523060_wp, 0.3242020_wp / ! REF OC - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (7, 6) / 0.05061953301341_wp / data refh (7, 6) / -0.05061953301341_wp / data gffq (7, 6) / 0.21030312699251_wp / data gffh (7, 6) / -0.21030312699251_wp / data dftq (7, 6) / 0.09609600000000_wp / data dfth (7, 6) / -0.09609000000000_wp / data pbcq (7, 6) / 0.05061953301341_wp / data pbch (7, 6) / -0.05061953301341_wp / data clsq (7, 6) / 0.21030312699251_wp / data clsh (7, 6) / -0.21030312699251_wp / data hcount (7, 6) / 1.00000000000000_wp / data ascale (7, 6) / 1.00000000000000_wp / data refcovcn(7, 6) / 0.85560990866661_wp / data refcn (7, 6) / 0.99995005170393_wp / data refsys (7, 6) / 2 / data alphaiw(:,7, 6) / & & 7.7402500_wp, 7.6643000_wp, 7.4486700_wp, 6.7286500_wp, & & 5.8533600_wp, 5.0045500_wp, 4.2585700_wp, 3.6316200_wp, & & 3.1142900_wp, 2.6894300_wp, 2.3397600_wp, 2.0503600_wp, & & 1.6066900_wp, 1.2894400_wp, 1.0561100_wp, 0.8801010_wp, & & 0.7443600_wp, 0.5158280_wp, 0.3784030_wp, 0.2287990_wp, & & 0.1535500_wp, 0.0736385_wp, 0.0435460_wp / data refn(6) / 7 / ! REF N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 7) / -0.00000000000000_wp / data refh (1, 7) / 0.00000000000000_wp / data gffq (1, 7) / 0.00000000000000_wp / data gffh (1, 7) / 0.00000000000000_wp / data dftq (1, 7) / -0.00000000000000_wp / data dfth (1, 7) / 0.00000000000000_wp / data pbcq (1, 7) / -0.00000000000000_wp / data pbch (1, 7) / 0.00000000000000_wp / data clsq (1, 7) / 0.00000000000000_wp / data clsh (1, 7) / 0.00000000000000_wp / data hcount (1, 7) / 0.00000000000000_wp / data ascale (1, 7) / 1.00000000000000_wp / data refcovcn(1, 7) / 0.00000000000000_wp / data refcn (1, 7) / 0.00000000000000_wp / data refsys (1, 7) / 1 / data alphaiw(:,1, 7) / & & 7.5385090_wp, 7.4657840_wp, 7.2592230_wp, 6.5708420_wp, & & 5.7412090_wp, 4.9445040_wp, 4.2474110_wp, 3.6605820_wp, & & 3.1734720_wp, 2.7700380_wp, 2.4347170_wp, 2.1542670_wp, & & 1.7174610_wp, 1.3984350_wp, 1.1591760_wp, 0.9755810_wp, & & 0.8318860_wp, 0.5852590_wp, 0.4337270_wp, 0.2654650_wp, & & 0.1792040_wp, 0.0860960_wp, 0.0507150_wp / ! REF NH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 7) / -0.17975369721743_wp / data refh (2, 7) / 0.17975369722031_wp / data gffq (2, 7) / -0.35298592555229_wp / data gffh (2, 7) / 0.35298592555229_wp / data dftq (2, 7) / -0.09635100000000_wp / data dfth (2, 7) / 0.09635100000000_wp / data pbcq (2, 7) / -0.17975369721743_wp / data pbch (2, 7) / 0.17975369722031_wp / data clsq (2, 7) / -0.35298592555229_wp / data clsh (2, 7) / 0.35298592555229_wp / data hcount (2, 7) / 1.00000000000000_wp / data ascale (2, 7) / 1.00000000000000_wp / data refcovcn(2, 7) / 0.85827791612782_wp / data refcn (2, 7) / 0.99440725902444_wp / data refsys (2, 7) / 1 / data alphaiw(:,2, 7) / & & 9.8340890_wp, 9.6980440_wp, 9.3521500_wp, 8.3811310_wp, & & 7.3184230_wp, 6.3183850_wp, 5.4407240_wp, 4.6956550_wp, & & 4.0720980_wp, 3.5523310_wp, 3.1184230_wp, 2.7545880_wp, & & 2.1872670_wp, 1.7734490_wp, 1.4640490_wp, 1.2275070_wp, & & 1.0430710_wp, 0.7283800_wp, 0.5365400_wp, 0.3254160_wp, & & 0.2182610_wp, 0.1038080_wp, 0.0607780_wp / ! REF N2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 7) / -0.15258555866677_wp / data refh (3, 7) / 0.15258555866677_wp / data gffq (3, 7) / -0.30125788296606_wp / data gffh (3, 7) / 0.30125788296606_wp / data dftq (3, 7) / -0.11128400000000_wp / data dfth (3, 7) / 0.11128900000000_wp / data pbcq (3, 7) / -0.15258555866677_wp / data pbch (3, 7) / 0.15258555866677_wp / data clsq (3, 7) / -0.30125788296606_wp / data clsh (3, 7) / 0.30125788296606_wp / data hcount (3, 7) / 2.00000000000000_wp / data ascale (3, 7) / 0.50000000000000_wp / data refcovcn(3, 7) / 1.83985112339643_wp / data refcn (3, 7) / 2.01427212990570_wp / data refsys (3, 7) / 1 / data alphaiw(:,3, 7) / & & 18.5281530_wp, 18.3270930_wp, 17.7675350_wp, 15.9940890_wp, & & 13.9674690_wp, 12.0720960_wp, 10.4237930_wp, 9.0298300_wp, & & 7.8623050_wp, 6.8857300_wp, 6.0666250_wp, 5.3763210_wp, & & 4.2923510_wp, 3.4950320_wp, 2.8948440_wp, 2.4334700_wp, & & 2.0721210_wp, 1.4520950_wp, 1.0718490_wp, 0.6513790_wp, & & 0.4372510_wp, 0.2081480_wp, 0.1219450_wp / ! REF NH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 7) / -0.42898107659879_wp / data refh (4, 7) / 0.14299369219960_wp / data gffq (4, 7) / -0.82429723124422_wp / data gffh (4, 7) / 0.27476574374807_wp / data dftq (4, 7) / -0.29233400000000_wp / data dfth (4, 7) / 0.09745100000000_wp / data pbcq (4, 7) / -0.42898107659879_wp / data pbch (4, 7) / 0.14299369219960_wp / data clsq (4, 7) / -0.82429723124422_wp / data clsh (4, 7) / 0.27476574374807_wp / data hcount (4, 7) / 3.00000000000000_wp / data ascale (4, 7) / 1.00000000000000_wp / data refcovcn(4, 7) / 2.58039902538908_wp / data refcn (4, 7) / 2.99026427338514_wp / data refsys (4, 7) / 1 / data alphaiw(:,4, 7) / & & 13.8928580_wp, 13.7335660_wp, 13.2948950_wp, 11.9342710_wp, & & 10.4022050_wp, 8.9706190_wp, 7.7218140_wp, 6.6635680_wp, & & 5.7772340_wp, 5.0371340_wp, 4.4181730_wp, 3.8984410_wp, & & 3.0872240_wp, 2.4956330_wp, 2.0539790_wp, 1.7170460_wp, & & 1.4549570_wp, 1.0095450_wp, 0.7395630_wp, 0.4445600_wp, & & 0.2961500_wp, 0.1392520_wp, 0.0809340_wp / ! REF N2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 7) / -0.00000000000000_wp / data refh (5, 7) / 0.00000000000000_wp / data gffq (5, 7) / 0.00000000000000_wp / data gffh (5, 7) / 0.00000000000000_wp / data dftq (5, 7) / 0.00000100000000_wp / data dfth (5, 7) / 0.00000000000000_wp / data pbcq (5, 7) / -0.00000000000000_wp / data pbch (5, 7) / 0.00000000000000_wp / data clsq (5, 7) / 0.00000000000000_wp / data clsh (5, 7) / 0.00000000000000_wp / data hcount (5, 7) / 0.00000000000000_wp / data ascale (5, 7) / 0.50000000000000_wp / data refcovcn(5, 7) / 0.98085535554904_wp / data refcn (5, 7) / 0.99998952959314_wp / data refsys (5, 7) / 1 / data alphaiw(:,5, 7) / & & 11.6125430_wp, 11.5410500_wp, 11.3332410_wp, 10.5895270_wp, & & 9.5886300_wp, 8.5228410_wp, 7.5106350_wp, 6.6043140_wp, & & 5.8164280_wp, 5.1406550_wp, 4.5636850_wp, 4.0709240_wp, & & 3.2858130_wp, 2.6994530_wp, 2.2527560_wp, 1.9059510_wp, & & 1.6320270_wp, 1.1565830_wp, 0.8609730_wp, 0.5294970_wp, & & 0.3582750_wp, 0.1725840_wp, 0.1018070_wp / data refn(7) / 5 / ! REF O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 8) / 0.00000000000001_wp / data refh (1, 8) / 0.00000000000000_wp / data gffq (1, 8) / 0.00000000000000_wp / data gffh (1, 8) / 0.00000000000000_wp / data dftq (1, 8) / 0.00000000000001_wp / data dfth (1, 8) / 0.00000000000000_wp / data pbcq (1, 8) / 0.00000000000001_wp / data pbch (1, 8) / 0.00000000000000_wp / data clsq (1, 8) / 0.00000000000000_wp / data clsh (1, 8) / 0.00000000000000_wp / data hcount (1, 8) / 0.00000000000000_wp / data ascale (1, 8) / 1.00000000000000_wp / data refcovcn(1, 8) / 0.00000000000000_wp / data refcn (1, 8) / 0.00000000000000_wp / data refsys (1, 8) / 1 / data alphaiw(:,1, 8) / & & 5.1967090_wp, 5.1644300_wp, 5.0715690_wp, 4.7484500_wp, & & 4.3273530_wp, 3.8854260_wp, 3.4648010_wp, 3.0838640_wp, & & 2.7478290_wp, 2.4553310_wp, 2.2021600_wp, 1.9832410_wp, & & 1.6287590_wp, 1.3587170_wp, 1.1492470_wp, 0.9838790_wp, & & 0.8512370_wp, 0.6158310_wp, 0.4654260_wp, 0.2921270_wp, & & 0.2001820_wp, 0.0978590_wp, 0.0579230_wp / ! REF OH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 8) / -0.33069420009468_wp / data refh (2, 8) / 0.33069420009468_wp / data gffq (2, 8) / -0.35471470167212_wp / data gffh (2, 8) / 0.35471470167212_wp / data dftq (2, 8) / -0.16394400000000_wp / data dfth (2, 8) / 0.16394400000000_wp / data pbcq (2, 8) / -0.33069420009468_wp / data pbch (2, 8) / 0.33069420009468_wp / data clsq (2, 8) / -0.35471470167212_wp / data clsh (2, 8) / 0.35471470167212_wp / data hcount (2, 8) / 1.00000000000000_wp / data ascale (2, 8) / 1.00000000000000_wp / data refcovcn(2, 8) / 0.80416789582615_wp / data refcn (2, 8) / 0.99245941779060_wp / data refsys (2, 8) / 1 / data alphaiw(:,2, 8) / & & 7.2941570_wp, 7.2356790_wp, 7.0728280_wp, 6.5406890_wp, & & 5.8872890_wp, 5.2288430_wp, 4.6198180_wp, 4.0794700_wp, & & 3.6098730_wp, 3.2056430_wp, 2.8587920_wp, 2.5610180_wp, & & 2.0831650_wp, 1.7231230_wp, 1.4466600_wp, 1.2304460_wp, & & 1.0585030_wp, 0.7570550_wp, 0.5672680_wp, 0.3517810_wp, & & 0.2391180_wp, 0.1155270_wp, 0.0679560_wp / ! REF OH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 8) / -0.56376716743110_wp / data refh (3, 8) / 0.28188358371555_wp / data gffq (3, 8) / -0.59881526060460_wp / data gffh (3, 8) / 0.29940763030230_wp / data dftq (3, 8) / -0.31412100000000_wp / data dfth (3, 8) / 0.15706300000000_wp / data pbcq (3, 8) / -0.56376716743110_wp / data pbch (3, 8) / 0.28188358371555_wp / data clsq (3, 8) / -0.59881526060460_wp / data clsh (3, 8) / 0.29940763030230_wp / data hcount (3, 8) / 2.00000000000000_wp / data ascale (3, 8) / 1.00000000000000_wp / data refcovcn(3, 8) / 1.61123940672270_wp / data refcn (3, 8) / 1.98869274482158_wp / data refsys (3, 8) / 1 / data alphaiw(:,3, 8) / & & 9.3715840_wp, 9.2917670_wp, 9.0663960_wp, 8.3227770_wp, & & 7.4235050_wp, 6.5392070_wp, 5.7386200_wp, 5.0398020_wp, & & 4.4396540_wp, 3.9274640_wp, 3.4907530_wp, 3.1176580_wp, & & 2.5222470_wp, 2.0764190_wp, 1.7359450_wp, 1.4709930_wp, & & 1.2612520_wp, 0.8959550_wp, 0.6678320_wp, 0.4109820_wp, & & 0.2778660_wp, 0.1331600_wp, 0.0779780_wp / ! REF O2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 8) / -0.00000000000002_wp / data refh (4, 8) / 0.00000000000000_wp / data gffq (4, 8) / 0.00000000000000_wp / data gffh (4, 8) / 0.00000000000000_wp / data dftq (4, 8) / -0.00000200000000_wp / data dfth (4, 8) / 0.00000000000000_wp / data pbcq (4, 8) / -0.00000000000002_wp / data pbch (4, 8) / 0.00000000000000_wp / data clsq (4, 8) / 0.00000000000000_wp / data clsh (4, 8) / 0.00000000000000_wp / data hcount (4, 8) / 0.00000000000000_wp / data ascale (4, 8) / 0.50000000000000_wp / data refcovcn(4, 8) / 0.97984400975835_wp / data refcn (4, 8) / 0.99856725131399_wp / data refsys (4, 8) / 1 / data alphaiw(:,4, 8) / & & 10.3975870_wp, 10.3144230_wp, 10.0802310_wp, 9.3150480_wp, & & 8.4027020_wp, 7.5095120_wp, 6.6939110_wp, 5.9700690_wp, & & 5.3361820_wp, 4.7845300_wp, 4.3054570_wp, 3.8891980_wp, & & 3.2100590_wp, 2.6878840_wp, 2.2798670_wp, 1.9559530_wp, & & 1.6950280_wp, 1.2295900_wp, 0.9306730_wp, 0.5848620_wp, & & 0.4008950_wp, 0.1959850_wp, 0.1160240_wp / data refn(8) / 4 / ! REF F - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 9) / 0.00000000000001_wp / data refh (1, 9) / 0.00000000000000_wp / data gffq (1, 9) / 0.00000000000000_wp / data gffh (1, 9) / 0.00000000000000_wp / data dftq (1, 9) / 0.00000000000001_wp / data dfth (1, 9) / 0.00000000000000_wp / data pbcq (1, 9) / 0.00000000000001_wp / data pbch (1, 9) / 0.00000000000000_wp / data clsq (1, 9) / 0.00000000000000_wp / data clsh (1, 9) / 0.00000000000000_wp / data hcount (1, 9) / 0.00000000000000_wp / data ascale (1, 9) / 1.00000000000000_wp / data refcovcn(1, 9) / 0.00000000000000_wp / data refcn (1, 9) / 0.00000000000000_wp / data refsys (1, 9) / 1 / data alphaiw(:,1, 9) / & & 3.6338390_wp, 3.6196960_wp, 3.5783940_wp, 3.4279380_wp, & & 3.2173720_wp, 2.9799290_wp, 2.7383490_wp, 2.5057910_wp, & & 2.2889990_wp, 2.0908140_wp, 1.9117910_wp, 1.7512000_wp, & & 1.4795260_wp, 1.2627740_wp, 1.0886880_wp, 0.9474060_wp, & & 0.8314380_wp, 0.6189740_wp, 0.4778550_wp, 0.3086410_wp, & & 0.2153540_wp, 0.1079130_wp, 0.0645990_wp / ! REF FH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 9) / -0.39039862127573_wp / data refh (2, 9) / 0.39039862127574_wp / data gffq (2, 9) / -0.24773915491465_wp / data gffh (2, 9) / 0.24773915491465_wp / data dftq (2, 9) / -0.22072200000000_wp / data dfth (2, 9) / 0.22072100000000_wp / data pbcq (2, 9) / -0.39039862127573_wp / data pbch (2, 9) / 0.39039862127574_wp / data clsq (2, 9) / -0.24773915491465_wp / data clsh (2, 9) / 0.24773915491465_wp / data hcount (2, 9) / 1.00000000000000_wp / data ascale (2, 9) / 1.00000000000000_wp / data refcovcn(2, 9) / 0.74076991274917_wp / data refcn (2, 9) / 0.99820363068818_wp / data refsys (2, 9) / 1 / data alphaiw(:,2, 9) / & & 5.4170520_wp, 5.3885820_wp, 5.3062630_wp, 5.0155720_wp, & & 4.6285580_wp, 4.2137360_wp, 3.8104020_wp, 3.4368990_wp, & & 3.0998560_wp, 2.7999440_wp, 2.5350070_wp, 2.3017150_wp, & & 1.9155660_wp, 1.6145960_wp, 1.3772910_wp, 1.1876550_wp, & & 1.0340620_wp, 0.7578460_wp, 0.5783980_wp, 0.3678490_wp, & & 0.2541230_wp, 0.1255490_wp, 0.0746120_wp / data refn(9) / 2 / ! REF Ne - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 10) / 0.00000000000000_wp / data refh (1, 10) / 0.00000000000000_wp / data gffq (1, 10) / 0.00000000000000_wp / data gffh (1, 10) / 0.00000000000000_wp / data dftq (1, 10) / 0.00000000000000_wp / data dfth (1, 10) / 0.00000000000000_wp / data pbcq (1, 10) / 0.00000000000000_wp / data pbch (1, 10) / 0.00000000000000_wp / data clsq (1, 10) / 0.00000000000000_wp / data clsh (1, 10) / 0.00000000000000_wp / data hcount (1, 10) / 0.00000000000000_wp / data ascale (1, 10) / 1.00000000000000_wp / data refcovcn(1, 10) / 0.00000000000000_wp / data refcn (1, 10) / 0.00000000000000_wp / data refsys (1, 10) / 1 / data alphaiw(:,1, 10) / & & 2.6227940_wp, 2.6160810_wp, 2.5963010_wp, 2.5221150_wp, & & 2.4130070_wp, 2.2831850_wp, 2.1442240_wp, 2.0040890_wp, & & 1.8677460_wp, 1.7380750_wp, 1.6165850_wp, 1.5039070_wp, & & 1.3049180_wp, 1.1383170_wp, 0.9993630_wp, 0.8832020_wp, & & 0.7855560_wp, 0.6010260_wp, 0.4739350_wp, 0.3155110_wp, & & 0.2245720_wp, 0.1157090_wp, 0.0702160_wp / data refn(10) / 1 / ! REF Na - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 11) / -0.00000000000000_wp / data refh (1, 11) / 0.00000000000000_wp / data gffq (1, 11) / 0.00000000000000_wp / data gffh (1, 11) / 0.00000000000000_wp / data dftq (1, 11) / -0.00000000000000_wp / data dfth (1, 11) / 0.00000000000000_wp / data pbcq (1, 11) / -0.00000000000000_wp / data pbch (1, 11) / 0.00000000000000_wp / data clsq (1, 11) / 0.00000000000000_wp / data clsh (1, 11) / 0.00000000000000_wp / data hcount (1, 11) / 0.00000000000000_wp / data ascale (1, 11) / 1.00000000000000_wp / data refcovcn(1, 11) / 0.00000000000000_wp / data refcn (1, 11) / 0.00000000000000_wp / data refsys (1, 11) / 1 / data alphaiw(:,1, 11) / & & 170.9285310_wp, 119.1946230_wp, 62.8166710_wp, 22.2250350_wp, & & 11.0609650_wp, 6.7225680_wp, 4.6167630_wp, 3.4360280_wp, & & 2.7038020_wp, 2.2145400_wp, 1.8682650_wp, 1.6117710_wp, & & 1.2586520_wp, 1.0272610_wp, 0.8636930_wp, 0.7418060_wp, & & 0.6474800_wp, 0.4849210_wp, 0.3823130_wp, 0.2620130_wp, & & 0.1947130_wp, 0.1108050_wp, 0.0717200_wp / ! REF NaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 11) / 0.44612149004129_wp / data refh (2, 11) / -0.44612149004129_wp / data gffq (2, 11) / 0.37895090683878_wp / data gffh (2, 11) / -0.37895090683878_wp / data dftq (2, 11) / 0.36819000000000_wp / data dfth (2, 11) / -0.36819400000000_wp / data pbcq (2, 11) / 0.44612149004129_wp / data pbch (2, 11) / -0.44612149004129_wp / data clsq (2, 11) / 0.37895090683878_wp / data clsh (2, 11) / -0.37895090683878_wp / data hcount (2, 11) / 1.00000000000000_wp / data ascale (2, 11) / 1.00000000000000_wp / data refcovcn(2, 11) / 0.78077255822701_wp / data refcn (2, 11) / 0.96835675605614_wp / data refsys (2, 11) / 1 / data alphaiw(:,2, 11) / & & 40.8166710_wp, 37.3885700_wp, 30.2959980_wp, 18.3845350_wp, & & 11.8437670_wp, 8.2528940_wp, 6.1199710_wp, 4.7572100_wp, & & 3.8333160_wp, 3.1762600_wp, 2.6903860_wp, 2.3193520_wp, & & 1.7948680_wp, 1.4454310_wp, 1.1979870_wp, 1.0146980_wp, & & 0.8742120_wp, 0.6365370_wp, 0.4905090_wp, 0.3247020_wp, & & 0.2353690_wp, 0.1290210_wp, 0.0819540_wp / ! REF Cl4Na4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 11) / 0.69570459023927_wp / data refh (3, 11) / -0.69570459023927_wp / data gffq (3, 11) / 0.48200000000000_wp / data gffh (3, 11) / -0.48200000000000_wp / data dftq (3, 11) / 0.69570459023927_wp / data dfth (3, 11) / -0.69570459023927_wp / data pbcq (3, 11) / 0.69570459023927_wp / data pbch (3, 11) / -0.69570459023927_wp / data clsq (3, 11) / 0.54307355286424_wp / data clsh (3, 11) / -0.54307355286424_wp / data hcount (3, 11) / 4.00000000000000_wp / data ascale (3, 11) / 0.25000000000000_wp / data refcovcn(3, 11) / 6.00100000000000_wp / data refcn (3, 11) / 8.18700000000000_wp / data refsys (3, 11) / 17 / data alphaiw(:,3, 11) / & & 92.6411774_wp, 91.4243783_wp, 88.0445743_wp, 77.4364073_wp, & & 65.6163384_wp, 54.9685877_wp, 46.0979628_wp, 38.9126798_wp, & & 33.1338025_wp, 28.4756146_wp, 24.6963717_wp, 21.6046368_wp, & & 16.9269705_wp, 13.6278912_wp, 11.2244983_wp, 9.4230737_wp, & & 8.0391231_wp, 5.7141662_wp, 4.3121698_wp, 2.9652901_wp, & & 1.9616546_wp, 1.0496861_wp, 0.6661557_wp / data refn(11) / 3 / ! REF Mg - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 12) / 0.0_wp / data refh (1, 12) / 0.00000000000000_wp / data gffq (1, 12) / 0.00000000000000_wp / data gffh (1, 12) / 0.00000000000000_wp / data dftq (1, 12) / 0.0_wp / data dfth (1, 12) / 0.00000000000000_wp / data pbcq (1, 12) / 0.0_wp / data pbch (1, 12) / 0.00000000000000_wp / data clsq (1, 12) / 0.00000000000000_wp / data clsh (1, 12) / 0.00000000000000_wp / data hcount (1, 12) / 0.00000000000000_wp / data ascale (1, 12) / 1.00000000000000_wp / data refcovcn(1, 12) / 0.00000000000000_wp / data refcn (1, 12) / 0.00000000000000_wp / data refsys (1, 12) / 1 / data alphaiw(:,1, 12) / & & 75.6666810_wp, 68.6955210_wp, 53.9153050_wp, 29.2692840_wp, & & 16.8382330_wp, 10.6997010_wp, 7.3793160_wp, 5.4168470_wp, & & 4.1702110_wp, 3.3314920_wp, 2.7405460_wp, 2.3081520_wp, & & 1.7285400_wp, 1.3653680_wp, 1.1201210_wp, 0.9447260_wp, & & 0.8135180_wp, 0.5959160_wp, 0.4626290_wp, 0.3079420_wp, & & 0.2219990_wp, 0.1188580_wp, 0.0745220_wp / ! REF MgH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 12) / 0.31858696714581_wp / data refh (2, 12) / -0.31858696714581_wp / data gffq (2, 12) / 0.32933884303798_wp / data gffh (2, 12) / -0.32933884303798_wp / data dftq (2, 12) / 0.23345000000000_wp / data dfth (2, 12) / -0.23345000000000_wp / data pbcq (2, 12) / 0.31858696714581_wp / data pbch (2, 12) / -0.31858696714581_wp / data clsq (2, 12) / 0.32933884303798_wp / data clsh (2, 12) / -0.32933884303798_wp / data hcount (2, 12) / 1.00000000000000_wp / data ascale (2, 12) / 1.00000000000000_wp / data refcovcn(2, 12) / 0.82437946770105_wp / data refcn (2, 12) / 0.96281367993504_wp / data refsys (2, 12) / 1 / data alphaiw(:,2, 12) / & & 65.0041490_wp, 57.3670330_wp, 44.6926220_wp, 26.8427890_wp, & & 17.2249920_wp, 11.8363720_wp, 8.6109420_wp, 6.5554130_wp, & & 5.1738650_wp, 4.2034870_wp, 3.4965440_wp, 2.9655110_wp, & & 2.2334680_wp, 1.7623610_wp, 1.4391360_wp, 1.2060360_wp, & & 1.0311360_wp, 0.7419490_wp, 0.5670970_wp, 0.3688080_wp, & & 0.2617440_wp, 0.1369550_wp, 0.0847940_wp / ! REF MgH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 12) / 0.41366273285585_wp / data refh (3, 12) / -0.20683136642793_wp / data gffq (3, 12) / 0.51074920852765_wp / data gffh (3, 12) / -0.25537460426383_wp / data dftq (3, 12) / 0.48884700000000_wp / data dfth (3, 12) / -0.24442000000000_wp / data pbcq (3, 12) / 0.41366273285585_wp / data pbch (3, 12) / -0.20683136642793_wp / data clsq (3, 12) / 0.51074920852765_wp / data clsh (3, 12) / -0.25537460426383_wp / data hcount (3, 12) / 2.00000000000000_wp / data ascale (3, 12) / 1.00000000000000_wp / data refcovcn(3, 12) / 1.66972660811953_wp / data refcn (3, 12) / 1.94960242607378_wp / data refsys (3, 12) / 1 / data alphaiw(:,3, 12) / & & 34.5442750_wp, 33.5344340_wp, 30.8656630_wp, 23.6561780_wp, & & 17.3397030_wp, 12.8432530_wp, 9.7723270_wp, 7.6521380_wp, & & 6.1504810_wp, 5.0567630_wp, 4.2388110_wp, 3.6123090_wp, & & 2.7314370_wp, 2.1542960_wp, 1.7542370_wp, 1.4641950_wp, & & 1.2461470_wp, 0.8862330_wp, 0.6703080_wp, 0.4289380_wp, & & 0.3010120_wp, 0.1548430_wp, 0.0949500_wp / ! REF Mg4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 12) / 0.50571212038828_wp / data refh (4, 12) / 0.00000000000000_wp / data gffq (4, 12) / 0.72100000000000_wp / data gffh (4, 12) / -0.72100000000000_wp / data dftq (4, 12) / 0.50571212038828_wp / data dfth (4, 12) / 0.00000000000000_wp / data pbcq (4, 12) / 0.34300000000000_wp / data pbch (4, 12) / -0.34300000000000_wp / data clsq (4, 12) / 0.34300000000000_wp / data clsh (4, 12) / -0.34300000000000_wp / data hcount (4, 12) / 4.00000000000000_wp / data ascale (4, 12) / 0.25000000000000_wp / data refcovcn(4, 12) / 13.95600000000000_wp / data refcn (4, 12) / 16.20300000000000_wp / data refsys (4, 12) / 9 / data alphaiw(:,4, 12) / & & 74.6298821_wp, 72.6677188_wp, 67.9314704_wp, 56.5001225_wp, & & 46.4504007_wp, 38.4956042_wp, 32.3037179_wp, 27.4626661_wp, & & 23.6358080_wp, 20.5710128_wp, 18.0838250_wp, 16.0395958_wp, & & 12.9096858_wp, 10.6544671_wp, 8.9710814_wp, 7.6771288_wp, & & 6.6579370_wp, 4.8778230_wp, 3.8586312_wp, 2.8394394_wp, & & 1.7107782_wp, 0.8784693_wp, 0.5365232_wp / data refn(12) / 4 / ! REF Al - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 13) / -0.00000000000001_wp / data refh (1, 13) / 0.00000000000000_wp / data gffq (1, 13) / 0.00000000000000_wp / data gffh (1, 13) / 0.00000000000000_wp / data dftq (1, 13) / -0.00000000000001_wp / data dfth (1, 13) / 0.00000000000000_wp / data pbcq (1, 13) / -0.00000000000001_wp / data pbch (1, 13) / 0.00000000000000_wp / data clsq (1, 13) / 0.00000000000000_wp / data clsh (1, 13) / 0.00000000000000_wp / data hcount (1, 13) / 0.00000000000000_wp / data ascale (1, 13) / 1.00000000000000_wp / data refcovcn(1, 13) / 0.00000000000000_wp / data refcn (1, 13) / 0.00000000000000_wp / data refsys (1, 13) / 1 / data alphaiw(:,1, 13) / & & 60.8923430_wp, 56.3100140_wp, 46.7886820_wp, 29.5825800_wp, & & 18.9999900_wp, 12.8554770_wp, 9.1653720_wp, 6.8351170_wp, & & 5.2901970_wp, 4.2211880_wp, 3.4539770_wp, 2.8860210_wp, & & 2.1186190_wp, 1.6376640_wp, 1.3157820_wp, 1.0890010_wp, & & 0.9224950_wp, 0.6556710_wp, 0.5002950_wp, 0.3292210_wp, & & 0.2377920_wp, 0.1286420_wp, 0.0807650_wp / ! REF AlH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 13) / 0.24477359917277_wp / data refh (2, 13) / -0.24477359917277_wp / data gffq (2, 13) / 0.03709152257935_wp / data gffh (2, 13) / -0.03709152257935_wp / data dftq (2, 13) / 0.09741300000000_wp / data dfth (2, 13) / -0.09741400000000_wp / data pbcq (2, 13) / 0.24477359917277_wp / data pbch (2, 13) / -0.24477359917277_wp / data clsq (2, 13) / 0.03709152257935_wp / data clsh (2, 13) / -0.03709152257935_wp / data hcount (2, 13) / 1.00000000000000_wp / data ascale (2, 13) / 1.00000000000000_wp / data refcovcn(2, 13) / 0.86567622356503_wp / data refcn (2, 13) / 0.96483397822083_wp / data refsys (2, 13) / 1 / data alphaiw(:,2, 13) / & & 56.2109890_wp, 52.4017100_wp, 44.3132520_wp, 29.4084250_wp, & & 19.9025080_wp, 14.0717810_wp, 10.3773750_wp, 7.9372390_wp, & & 6.2599590_wp, 5.0653090_wp, 4.1877030_wp, 3.5255730_wp, & & 2.6117110_wp, 2.0262590_wp, 1.6284670_wp, 1.3453070_wp, & & 1.1360060_wp, 0.7989100_wp, 0.6026620_wp, 0.3886840_wp, & & 0.2764850_wp, 0.1461420_wp, 0.0906750_wp / ! REF AlH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 13) / 0.36087089581165_wp / data refh (3, 13) / -0.18043544790582_wp / data gffq (3, 13) / 0.05079767549293_wp / data gffh (3, 13) / -0.02539883774646_wp / data dftq (3, 13) / 0.29823500000000_wp / data dfth (3, 13) / -0.14912100000000_wp / data pbcq (3, 13) / 0.36087089581165_wp / data pbch (3, 13) / -0.18043544790582_wp / data clsq (3, 13) / 0.05079767549293_wp / data clsh (3, 13) / -0.02539883774646_wp / data hcount (3, 13) / 2.00000000000000_wp / data ascale (3, 13) / 1.00000000000000_wp / data refcovcn(3, 13) / 1.73262223552501_wp / data refcn (3, 13) / 1.93105228668158_wp / data refsys (3, 13) / 1 / data alphaiw(:,3, 13) / & & 43.0078740_wp, 40.3049500_wp, 35.7272810_wp, 26.8099970_wp, & & 19.8081180_wp, 14.8306090_wp, 11.3606550_wp, 8.9171350_wp, & & 7.1607780_wp, 5.8687510_wp, 4.8965000_wp, 4.1493490_wp, & & 3.0979680_wp, 2.4116390_wp, 1.9395410_wp, 1.6007580_wp, & & 1.3490360_wp, 0.9419730_wp, 0.7048990_wp, 0.4480100_wp, & & 0.3150480_wp, 0.1635630_wp, 0.1005420_wp / ! REF AlH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 13) / 0.43660315534647_wp / data refh (4, 13) / -0.14553438511549_wp / data gffq (4, 13) / 0.05291396113772_wp / data gffh (4, 13) / -0.01763798704591_wp / data dftq (4, 13) / 0.45393300000000_wp / data dfth (4, 13) / -0.15131333333333_wp / data pbcq (4, 13) / 0.43660315534647_wp / data pbch (4, 13) / -0.14553438511549_wp / data clsq (4, 13) / 0.05291396113772_wp / data clsh (4, 13) / -0.01763798704591_wp / data hcount (4, 13) / 3.00000000000000_wp / data ascale (4, 13) / 1.00000000000000_wp / data refcovcn(4, 13) / 2.61541321571983_wp / data refcn (4, 13) / 2.91455515763177_wp / data refsys (4, 13) / 1 / data alphaiw(:,4, 13) / & & 32.2831180_wp, 31.7115930_wp, 30.1255060_wp, 25.2170820_wp, & & 20.0120360_wp, 15.6749350_wp, 12.3626340_wp, 9.8945680_wp, & & 8.0530620_wp, 6.6626970_wp, 5.5965060_wp, 4.7654850_wp, & & 3.5787890_wp, 2.7932030_wp, 2.2479080_wp, 1.8542580_wp, & & 1.5606340_wp, 1.0843300_wp, 0.8067590_wp, 0.5072070_wp, & & 0.3535600_wp, 0.1809750_wp, 0.1104040_wp / data refn(13) / 4 / ! REF Si - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 14) / -0.00000000000000_wp / data refh (1, 14) / 0.00000000000000_wp / data gffq (1, 14) / 0.00000000000000_wp / data gffh (1, 14) / 0.00000000000000_wp / data dftq (1, 14) / -0.00000000000000_wp / data dfth (1, 14) / 0.00000000000000_wp / data pbcq (1, 14) / -0.00000000000000_wp / data pbch (1, 14) / 0.00000000000000_wp / data clsq (1, 14) / 0.00000000000000_wp / data clsh (1, 14) / 0.00000000000000_wp / data hcount (1, 14) / 0.00000000000000_wp / data ascale (1, 14) / 1.00000000000000_wp / data refcovcn(1, 14) / 0.00000000000000_wp / data refcn (1, 14) / 0.00000000000000_wp / data refsys (1, 14) / 1 / data alphaiw(:,1, 14) / & & 38.9490650_wp, 37.5127500_wp, 33.9244170_wp, 25.1761170_wp, & & 18.0845250_wp, 13.1765080_wp, 9.8616700_wp, 7.5917060_wp, & & 5.9982420_wp, 4.8493400_wp, 3.9995310_wp, 3.3561160_wp, & & 2.4668840_wp, 1.8982190_wp, 1.5134620_wp, 1.2411020_wp, & & 1.0410670_wp, 0.7226000_wp, 0.5405560_wp, 0.3465530_wp, & & 0.2471760_wp, 0.1332610_wp, 0.0845050_wp / ! REF SiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 14) / 0.16996090538399_wp / data refh (2, 14) / -0.16996090538399_wp / data gffq (2, 14) / 0.01649127941162_wp / data gffh (2, 14) / -0.01649127941162_wp / data dftq (2, 14) / 0.10844400000000_wp / data dfth (2, 14) / -0.10844300000000_wp / data pbcq (2, 14) / 0.16996090538399_wp / data pbch (2, 14) / -0.16996090538399_wp / data clsq (2, 14) / 0.01649127941162_wp / data clsh (2, 14) / -0.01649127941162_wp / data hcount (2, 14) / 1.00000000000000_wp / data ascale (2, 14) / 1.00000000000000_wp / data refcovcn(2, 14) / 0.89153537011814_wp / data refcn (2, 14) / 0.95070518838146_wp / data refsys (2, 14) / 1 / data alphaiw(:,2, 14) / & & 38.0097750_wp, 36.6441270_wp, 33.3701090_wp, 25.5897470_wp, & & 19.0941400_wp, 14.3691430_wp, 11.0297080_wp, 8.6569570_wp, & & 6.9417830_wp, 5.6758970_wp, 4.7217950_wp, 3.9882980_wp, & & 2.9570580_wp, 2.2858030_wp, 1.8259530_wp, 1.4975500_wp, & & 1.2548440_wp, 0.8660940_wp, 0.6430810_wp, 0.4060490_wp, & & 0.2858610_wp, 0.1507420_wp, 0.0943940_wp / ! REF SiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 14) / 0.24464651050076_wp / data refh (3, 14) / -0.12232325525038_wp / data gffq (3, 14) / -0.00640083798505_wp / data gffh (3, 14) / 0.00320041899253_wp / data dftq (3, 14) / 0.09099000000000_wp / data dfth (3, 14) / -0.04549600000000_wp / data pbcq (3, 14) / 0.24464651050076_wp / data pbch (3, 14) / -0.12232325525038_wp / data clsq (3, 14) / -0.00640083798505_wp / data clsh (3, 14) / 0.00320041899253_wp / data hcount (3, 14) / 2.00000000000000_wp / data ascale (3, 14) / 1.00000000000000_wp / data refcovcn(3, 14) / 1.82343155163634_wp / data refcn (3, 14) / 1.94352476341216_wp / data refsys (3, 14) / 1 / data alphaiw(:,3, 14) / & & 37.2763200_wp, 36.2054630_wp, 33.4711240_wp, 26.4376500_wp, & & 20.2438260_wp, 15.5716430_wp, 12.1648030_wp, 9.6798740_wp, & & 7.8448670_wp, 6.4670510_wp, 5.4140820_wp, 4.5954000_wp, & & 3.4297600_wp, 2.6610590_wp, 2.1295730_wp, 1.7474840_wp, & & 1.4637430_wp, 1.0070410_wp, 0.7441640_wp, 0.4650030_wp, & & 0.3243180_wp, 0.1681920_wp, 0.1042810_wp / ! REF Si2H4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 14) / 0.20893161783021_wp / data refh (4, 14) / -0.10446580891510_wp / data gffq (4, 14) / -0.03084420203156_wp / data gffh (4, 14) / 0.01542210101578_wp / data dftq (4, 14) / 0.08951100000000_wp / data dfth (4, 14) / -0.04475900000000_wp / data pbcq (4, 14) / 0.20893161783021_wp / data pbch (4, 14) / -0.10446580891510_wp / data clsq (4, 14) / -0.03084420203156_wp / data clsh (4, 14) / 0.01542210101578_wp / data hcount (4, 14) / 4.00000000000000_wp / data ascale (4, 14) / 0.50000000000000_wp / data refcovcn(4, 14) / 2.80029114356397_wp / data refcn (4, 14) / 2.94071103313097_wp / data refsys (4, 14) / 1 / data alphaiw(:,4, 14) / & & 75.2662880_wp, 72.3612970_wp, 65.6345910_wp, 50.8100850_wp, & & 38.9033790_wp, 30.0787730_wp, 23.6268450_wp, 18.8896320_wp, & & 15.3681050_wp, 12.7085630_wp, 10.6661350_wp, 9.0717390_wp, & & 6.7912830_wp, 5.2803260_wp, 4.2321590_wp, 3.4767820_wp, & & 2.9147970_wp, 2.0082810_wp, 1.4853250_wp, 0.9289700_wp, & & 0.6481770_wp, 0.3362410_wp, 0.2084750_wp / ! REF Si2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 14) / 0.36245469258615_wp / data refh (5, 14) / -0.12081823086205_wp / data gffq (5, 14) / -0.06585975737745_wp / data gffh (5, 14) / 0.02195325245915_wp / data dftq (5, 14) / 0.18170400000000_wp / data dfth (5, 14) / -0.06057216666667_wp / data pbcq (5, 14) / 0.36245469258615_wp / data pbch (5, 14) / -0.12081823086205_wp / data clsq (5, 14) / -0.06585975737745_wp / data clsh (5, 14) / 0.02195325245915_wp / data hcount (5, 14) / 6.00000000000000_wp / data ascale (5, 14) / 0.50000000000000_wp / data refcovcn(5, 14) / 3.66675219599495_wp / data refcn (5, 14) / 3.86773979105472_wp / data refsys (5, 14) / 1 / data alphaiw(:,5, 14) / & & 61.7861480_wp, 60.8116450_wp, 58.0975290_wp, 49.5798710_wp, & & 40.2758690_wp, 32.2331470_wp, 25.8672360_wp, 20.9751250_wp, & & 17.2319240_wp, 14.3488200_wp, 12.1032080_wp, 10.3316220_wp, & & 7.7698820_wp, 6.0547620_wp, 4.8568220_wp, 3.9895410_wp, & & 3.3422950_wp, 2.2952740_wp, 1.6903860_wp, 1.0479590_wp, & & 0.7255320_wp, 0.3711770_wp, 0.2282300_wp / data refn(14) / 5 / ! REF P - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 15) / -0.00000000000002_wp / data refh (1, 15) / 0.00000000000000_wp / data gffq (1, 15) / 0.00000000000000_wp / data gffh (1, 15) / 0.00000000000000_wp / data dftq (1, 15) / -0.00000000000002_wp / data dfth (1, 15) / 0.00000000000000_wp / data pbcq (1, 15) / -0.00000000000002_wp / data pbch (1, 15) / 0.00000000000000_wp / data clsq (1, 15) / 0.00000000000000_wp / data clsh (1, 15) / 0.00000000000000_wp / data hcount (1, 15) / 0.00000000000000_wp / data ascale (1, 15) / 1.00000000000000_wp / data refcovcn(1, 15) / 0.00000000000000_wp / data refcn (1, 15) / 0.00000000000000_wp / data refsys (1, 15) / 1 / data alphaiw(:,1, 15) / & & 25.9470070_wp, 25.4290340_wp, 24.0216260_wp, 19.8723550_wp, & & 15.6749860_wp, 12.2514680_wp, 9.6516650_wp, 7.7129690_wp, & & 6.2628530_wp, 5.1656700_wp, 4.3233980_wp, 3.6669330_wp, & & 2.7311570_wp, 2.1144260_wp, 1.6888290_wp, 1.3835900_wp, & & 1.1574800_wp, 0.7949870_wp, 0.5875340_wp, 0.3687610_wp, & & 0.2592740_wp, 0.1378720_wp, 0.0875080_wp / ! REF PH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 15) / -0.08781933942405_wp / data refh (2, 15) / 0.08781933942403_wp / data gffq (2, 15) / -0.17987135979307_wp / data gffh (2, 15) / 0.17987135979307_wp / data dftq (2, 15) / 0.02053400000000_wp / data dfth (2, 15) / -0.02053400000000_wp / data pbcq (2, 15) / -0.08781933942405_wp / data pbch (2, 15) / 0.08781933942403_wp / data clsq (2, 15) / -0.17987135979307_wp / data clsh (2, 15) / 0.17987135979307_wp / data hcount (2, 15) / 1.00000000000000_wp / data ascale (2, 15) / 1.00000000000000_wp / data refcovcn(2, 15) / 0.97498969761258_wp / data refcn (2, 15) / 0.99467058048882_wp / data refsys (2, 15) / 1 / data alphaiw(:,2, 15) / & & 27.8753970_wp, 27.3122270_wp, 25.8232190_wp, 21.5634300_wp, & & 17.2591270_wp, 13.6872210_wp, 10.9190600_wp, 8.8162050_wp, & & 7.2183460_wp, 5.9933920_wp, 5.0426620_wp, 4.2948080_wp, & & 3.2172770_wp, 2.4989620_wp, 1.9991280_wp, 1.6384630_wp, & & 1.3701110_wp, 0.9379270_wp, 0.6897680_wp, 0.4281650_wp, & & 0.2979330_wp, 0.1553700_wp, 0.0974170_wp / ! REF P2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 15) / -0.03728416546523_wp / data refh (3, 15) / 0.03728416546523_wp / data gffq (3, 15) / -0.12671124139840_wp / data gffh (3, 15) / 0.12671124139840_wp / data dftq (3, 15) / 0.00896800000000_wp / data dfth (3, 15) / -0.00896100000000_wp / data pbcq (3, 15) / -0.03728416546523_wp / data pbch (3, 15) / 0.03728416546523_wp / data clsq (3, 15) / -0.12671124139840_wp / data clsh (3, 15) / 0.12671124139840_wp / data hcount (3, 15) / 2.00000000000000_wp / data ascale (3, 15) / 0.50000000000000_wp / data refcovcn(3, 15) / 1.95559430261502_wp / data refcn (3, 15) / 2.01017301871106_wp / data refsys (3, 15) / 1 / data alphaiw(:,3, 15) / & & 55.7853670_wp, 54.5314410_wp, 51.2683850_wp, 42.3425800_wp, & & 33.7346300_wp, 26.7484370_wp, 21.3755400_wp, 17.2987970_wp, & & 14.1966540_wp, 11.8128320_wp, 9.9578290_wp, 8.4949500_wp, & & 6.3802250_wp, 4.9651180_wp, 3.9775280_wp, 3.2633040_wp, & & 2.7309600_wp, 1.8718860_wp, 1.3776140_wp, 0.8557670_wp, & & 0.5956760_wp, 0.3107310_wp, 0.1948320_wp / ! REF PH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 15) / -0.11027568692625_wp / data refh (4, 15) / 0.03675856230875_wp / data gffq (4, 15) / -0.17467927422329_wp / data gffh (4, 15) / 0.05822642474110_wp / data dftq (4, 15) / 0.01948500000000_wp / data dfth (4, 15) / -0.00648966666667_wp / data pbcq (4, 15) / -0.11027568692625_wp / data pbch (4, 15) / 0.03675856230875_wp / data clsq (4, 15) / -0.17467927422329_wp / data clsh (4, 15) / 0.05822642474110_wp / data hcount (4, 15) / 3.00000000000000_wp / data ascale (4, 15) / 1.00000000000000_wp / data refcovcn(4, 15) / 2.92666412421238_wp / data refcn (4, 15) / 2.98587564194422_wp / data refsys (4, 15) / 1 / data alphaiw(:,4, 15) / & & 30.4586930_wp, 29.9832590_wp, 28.6718190_wp, 24.6351360_wp, & & 20.2683100_wp, 16.4561420_wp, 13.3810200_wp, 10.9693570_wp, & & 9.0896850_wp, 7.6189190_wp, 6.4582620_wp, 5.5327160_wp, & & 4.1782340_wp, 3.2605350_wp, 2.6145330_wp, 2.1444890_wp, & & 1.7926280_wp, 1.2223890_wp, 0.8934200_wp, 0.5466340_wp, & & 0.3750780_wp, 0.1903100_wp, 0.1172040_wp / data refn(15) / 4 / ! REF S - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 16) / 0.00000000000000_wp / data refh (1, 16) / 0.00000000000000_wp / data gffq (1, 16) / 0.00000000000000_wp / data gffh (1, 16) / 0.00000000000000_wp / data dftq (1, 16) / 0.00000000000000_wp / data dfth (1, 16) / 0.00000000000000_wp / data pbcq (1, 16) / 0.00000000000000_wp / data pbch (1, 16) / 0.00000000000000_wp / data clsq (1, 16) / 0.00000000000000_wp / data clsh (1, 16) / 0.00000000000000_wp / data hcount (1, 16) / 0.00000000000000_wp / data ascale (1, 16) / 1.00000000000000_wp / data refcovcn(1, 16) / 0.00000000000000_wp / data refcn (1, 16) / 0.00000000000000_wp / data refsys (1, 16) / 1 / data alphaiw(:,1, 16) / & & 19.6135110_wp, 19.3396950_wp, 18.5777950_wp, 16.1740460_wp, & & 13.4828010_wp, 11.0662650_wp, 9.0764420_wp, 7.4918500_wp, & & 6.2419920_wp, 5.2546810_wp, 4.4695850_wp, 3.8397190_wp, & & 2.9119750_wp, 2.2796060_wp, 1.8328050_wp, 1.5069310_wp, & & 1.2625940_wp, 0.8658660_wp, 0.6364800_wp, 0.3940160_wp, & & 0.2736140_wp, 0.1429400_wp, 0.0902880_wp / ! REF SH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 16) / -0.17222533230765_wp / data refh (2, 16) / 0.17222533230765_wp / data gffq (2, 16) / -0.16267234588041_wp / data gffh (2, 16) / 0.16267234588041_wp / data dftq (2, 16) / -0.06020800000000_wp / data dfth (2, 16) / 0.06020800000000_wp / data pbcq (2, 16) / -0.17222533230765_wp / data pbch (2, 16) / 0.17222533230765_wp / data clsq (2, 16) / -0.16267234588041_wp / data clsh (2, 16) / 0.16267234588041_wp / data hcount (2, 16) / 1.00000000000000_wp / data ascale (2, 16) / 1.00000000000000_wp / data refcovcn(2, 16) / 0.92198495968462_wp / data refcn (2, 16) / 0.99484136522295_wp / data refsys (2, 16) / 1 / data alphaiw(:,2, 16) / & & 22.2041430_wp, 21.8891090_wp, 21.0218000_wp, 18.3279640_wp, & & 15.3337320_wp, 12.6407210_wp, 10.4119420_wp, 8.6265960_wp, & & 7.2105080_wp, 6.0862970_wp, 5.1884110_wp, 4.4652670_wp, & & 3.3950220_wp, 2.6615450_wp, 2.1411100_wp, 1.7603030_wp, & & 1.4740840_wp, 1.0081850_wp, 0.7383390_wp, 0.4532570_wp, & & 0.3121980_wp, 0.1604390_wp, 0.1002160_wp / ! REF SH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 16) / -0.34208440200689_wp / data refh (3, 16) / 0.17104220100345_wp / data gffq (3, 16) / -0.23775171448878_wp / data gffh (3, 16) / 0.11887585724439_wp / data dftq (3, 16) / -0.12414700000000_wp / data dfth (3, 16) / 0.06208000000000_wp / data pbcq (3, 16) / -0.34208440200689_wp / data pbch (3, 16) / 0.17104220100345_wp / data clsq (3, 16) / -0.23775171448878_wp / data clsh (3, 16) / 0.11887585724439_wp / data hcount (3, 16) / 2.00000000000000_wp / data ascale (3, 16) / 1.00000000000000_wp / data refcovcn(3, 16) / 1.84453813661707_wp / data refcn (3, 16) / 1.99034385492992_wp / data refsys (3, 16) / 1 / data alphaiw(:,3, 16) / & & 24.5118610_wp, 24.1774360_wp, 23.2503900_wp, 20.3440110_wp, & & 17.0929990_wp, 14.1530500_wp, 11.7050130_wp, 9.7320240_wp, & & 8.1583820_wp, 6.9030290_wp, 5.8962250_wp, 5.0824590_wp, & & 3.8729230_wp, 3.0400830_wp, 2.4470470_wp, 2.0119580_wp, & & 1.6842890_wp, 1.1498080_wp, 0.8397730_wp, 0.5122980_wp, & & 0.3506710_wp, 0.1779010_wp, 0.1101270_wp / data refn(16) / 3 / ! REF Cl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 17) / 0.00000000000000_wp / data refh (1, 17) / 0.00000000000000_wp / data gffq (1, 17) / 0.00000000000000_wp / data gffh (1, 17) / 0.00000000000000_wp / data dftq (1, 17) / 0.00000000000000_wp / data dfth (1, 17) / 0.00000000000000_wp / data pbcq (1, 17) / 0.00000000000000_wp / data pbch (1, 17) / 0.00000000000000_wp / data clsq (1, 17) / 0.00000000000000_wp / data clsh (1, 17) / 0.00000000000000_wp / data hcount (1, 17) / 0.00000000000000_wp / data ascale (1, 17) / 1.00000000000000_wp / data refcovcn(1, 17) / 0.00000000000000_wp / data refcn (1, 17) / 0.00000000000000_wp / data refsys (1, 17) / 1 / data alphaiw(:,1, 17) / & & 14.6510610_wp, 14.5166850_wp, 14.1329320_wp, 12.8305660_wp, & & 11.2118050_wp, 9.6110460_wp, 8.1817260_wp, 6.9658720_wp, & & 5.9541940_wp, 5.1193500_wp, 4.4310730_wp, 3.8619390_wp, & & 2.9935150_wp, 2.3788950_wp, 1.9324470_wp, 1.6000440_wp, & & 1.3469040_wp, 0.9286160_wp, 0.6827690_wp, 0.4202900_wp, & & 0.2895830_wp, 0.1489740_wp, 0.0934510_wp / ! REF ClH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 17) / -0.33096614692963_wp / data refh (2, 17) / 0.33096614692963_wp / data gffq (2, 17) / -0.15045057451823_wp / data gffh (2, 17) / 0.15045057451823_wp / data dftq (2, 17) / -0.13139700000000_wp / data dfth (2, 17) / 0.13139800000000_wp / data pbcq (2, 17) / -0.33096614692963_wp / data pbch (2, 17) / 0.33096614692963_wp / data clsq (2, 17) / -0.15045057451823_wp / data clsh (2, 17) / 0.15045057451823_wp / data hcount (2, 17) / 1.00000000000000_wp / data ascale (2, 17) / 1.00000000000000_wp / data refcovcn(2, 17) / 0.84439969796621_wp / data refcn (2, 17) / 0.99718907461633_wp / data refsys (2, 17) / 1 / data alphaiw(:,2, 17) / & & 17.2630540_wp, 17.0983080_wp, 16.6294740_wp, 15.0531340_wp, & & 13.1168290_wp, 11.2193720_wp, 9.5356020_wp, 8.1091300_wp, & & 6.9254200_wp, 5.9504380_wp, 5.1476860_wp, 4.4845120_wp, & & 3.4734290_wp, 2.7582120_wp, 2.2387270_wp, 1.8518950_wp, & & 1.5572580_wp, 1.0703600_wp, 0.7842990_wp, 0.4793850_wp, & & 0.3280880_wp, 0.1664540_wp, 0.1033810_wp / data refn(17) / 2 / ! REF Ar - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 18) / -0.00000000000000_wp / data refh (1, 18) / 0.00000000000000_wp / data gffq (1, 18) / 0.00000000000000_wp / data gffh (1, 18) / 0.00000000000000_wp / data dftq (1, 18) / -0.00000000000000_wp / data dfth (1, 18) / 0.00000000000000_wp / data pbcq (1, 18) / -0.00000000000000_wp / data pbch (1, 18) / 0.00000000000000_wp / data clsq (1, 18) / 0.00000000000000_wp / data clsh (1, 18) / 0.00000000000000_wp / data hcount (1, 18) / 0.00000000000000_wp / data ascale (1, 18) / 1.00000000000000_wp / data refcovcn(1, 18) / 0.00000000000000_wp / data refcn (1, 18) / 0.00000000000000_wp / data refsys (1, 18) / 1 / data alphaiw(:,1, 18) / & & 11.1080370_wp, 11.0394140_wp, 10.8402330_wp, 10.1295640_wp, & & 9.1733700_wp, 8.1487470_wp, 7.1654820_wp, 6.2757630_wp, & & 5.4960060_wp, 4.8240080_wp, 4.2494460_wp, 3.7594860_wp, & & 2.9839560_wp, 2.4128240_wp, 1.9852170_wp, 1.6593100_wp, & & 1.4065440_wp, 0.9797740_wp, 0.7235180_wp, 0.4456840_wp, & & 0.3060220_wp, 0.1557480_wp, 0.0970350_wp / data refn(18) / 1 / ! REF K - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 19) / -0.00000000000000_wp / data refh (1, 19) / 0.00000000000000_wp / data gffq (1, 19) / 0.00000000000000_wp / data gffh (1, 19) / 0.00000000000000_wp / data dftq (1, 19) / -0.00000000000000_wp / data dfth (1, 19) / 0.00000000000000_wp / data pbcq (1, 19) / -0.00000000000000_wp / data pbch (1, 19) / 0.00000000000000_wp / data clsq (1, 19) / 0.00000000000000_wp / data clsh (1, 19) / 0.00000000000000_wp / data hcount (1, 19) / 0.00000000000000_wp / data ascale (1, 19) / 1.00000000000000_wp / data refcovcn(1, 19) / 0.00000000000000_wp / data refcn (1, 19) / 0.00000000000000_wp / data refsys (1, 19) / 1 / data alphaiw(:,1, 19) / & & 366.6173270_wp, 195.2407260_wp, 83.8654450_wp, 28.8051330_wp, & & 15.9216120_wp, 10.9496410_wp, 8.4035800_wp, 6.8431600_wp, & & 5.7666680_wp, 4.9640380_wp, 4.3344440_wp, 3.8237620_wp, & & 3.0427910_wp, 2.4756550_wp, 2.0494570_wp, 1.7214130_wp, & & 1.4641050_wp, 1.0222030_wp, 0.7516860_wp, 0.4544310_wp, & & 0.3045490_wp, 0.1458010_wp, 0.0862690_wp / ! REF KH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 19) / 0.44919564669363_wp / data refh (2, 19) / -0.44919564669363_wp / data gffq (2, 19) / 0.44376242787490_wp / data gffh (2, 19) / -0.44376242787490_wp / data dftq (2, 19) / 0.43084800000000_wp / data dfth (2, 19) / -0.43085400000000_wp / data pbcq (2, 19) / 0.44919564669363_wp / data pbch (2, 19) / -0.44919564669363_wp / data clsq (2, 19) / 0.44376242787490_wp / data clsh (2, 19) / -0.44376242787490_wp / data hcount (2, 19) / 1.00000000000000_wp / data ascale (2, 19) / 1.00000000000000_wp / data refcovcn(2, 19) / 0.77389074718844_wp / data refcn (2, 19) / 0.97673829344237_wp / data refsys (2, 19) / 1 / data alphaiw(:,2, 19) / & & 53.4389170_wp, 47.8463210_wp, 37.7399140_wp, 23.4699070_wp, & & 16.3225240_wp, 12.3576000_wp, 9.8698810_wp, 8.1579680_wp, & & 6.9001080_wp, 5.9321790_wp, 5.1625350_wp, 4.5358880_wp, & & 3.5804740_wp, 2.8930340_wp, 2.3815560_wp, 1.9913210_wp, & & 1.6874660_wp, 1.1703840_wp, 0.8568800_wp, 0.5151140_wp, & & 0.3439260_wp, 0.1635940_wp, 0.0963540_wp / ! REF K4Cl4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 19) / 0.70700012466991_wp / data refh (3, 19) / -0.70700012466991_wp / data gffq (3, 19) / 0.62148041473613_wp / data gffh (3, 19) / -0.62148041473613_wp / data dftq (3, 19) / 0.70700012466991_wp / data dfth (3, 19) / -0.70700012466991_wp / data pbcq (3, 19) / 0.30400000000000_wp/ data pbch (3, 19) / -0.30400000000000_wp/ data clsq (3, 19) / 0.30400000000000_wp / data clsh (3, 19) / -0.30400000000000_wp / data hcount (3, 19) / 4.00000000000000_wp / data ascale (3, 19) / 0.25000000000000_wp / data refcovcn(3, 19) / 11.45000000000000_wp / data refcn (3, 19) / 13.53400000000000_wp / data refsys (3, 19) / 17 / data alphaiw(:,3, 19) / & & 112.8769963_wp, 111.5382559_wp, 107.8201226_wp, 96.1458563_wp, & & 83.0747922_wp, 71.1307898_wp, 60.9421945_wp, 52.4432551_wp, & & 45.3906629_wp, 39.5298970_wp, 34.6393638_wp, 30.5368708_wp, & & 24.1382573_wp, 19.4781015_wp, 16.0067586_wp, 13.3663894_wp, & & 11.3195232_wp, 7.8610363_wp, 5.7811058_wp, 3.5249696_wp, & & 2.3940353_wp, 1.1879380_wp, 0.7245068_wp / data refn(19) / 3 / ! REF Ca - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 20) / -0.00000000000000_wp / data refh (1, 20) / 0.00000000000000_wp / data gffq (1, 20) / 0.00000000000000_wp / data gffh (1, 20) / 0.00000000000000_wp / data dftq (1, 20) / -0.00000000000000_wp / data dfth (1, 20) / 0.00000000000000_wp / data pbcq (1, 20) / -0.00000000000000_wp / data pbch (1, 20) / 0.00000000000000_wp / data clsq (1, 20) / 0.00000000000000_wp / data clsh (1, 20) / 0.00000000000000_wp / data hcount (1, 20) / 0.00000000000000_wp / data ascale (1, 20) / 1.00000000000000_wp / data refcovcn(1, 20) / 0.00000000000000_wp / data refcn (1, 20) / 0.00000000000000_wp / data refsys (1, 20) / 1 / data alphaiw(:,1, 20) / & & 167.3331200_wp, 138.7350820_wp, 92.3660100_wp, 41.0298690_wp, & & 22.5025050_wp, 14.5451620_wp, 10.4632190_wp, 8.0723760_wp, & & 6.5267080_wp, 5.4500180_wp, 4.6561940_wp, 4.0450480_wp, & & 3.1618950_wp, 2.5524970_wp, 2.1073550_wp, 1.7698140_wp, & & 1.5069710_wp, 1.0569390_wp, 0.7807210_wp, 0.4750180_wp, & & 0.3195680_wp, 0.1538130_wp, 0.0914010_wp / ! REF CaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 20) / 0.42382301144653_wp / data refh (2, 20) / -0.42382301144653_wp / data gffq (2, 20) / 0.31814452979636_wp / data gffh (2, 20) / -0.31814452979636_wp / data dftq (2, 20) / 0.31763200000000_wp / data dfth (2, 20) / -0.31762900000000_wp / data pbcq (2, 20) / 0.42382301144653_wp / data pbch (2, 20) / -0.42382301144653_wp / data clsq (2, 20) / 0.31814452979636_wp / data clsh (2, 20) / -0.31814452979636_wp / data hcount (2, 20) / 1.00000000000000_wp / data ascale (2, 20) / 1.00000000000000_wp / data refcovcn(2, 20) / 0.80173786145238_wp / data refcn (2, 20) / 0.98305940539640_wp / data refsys (2, 20) / 1 / data alphaiw(:,2, 20) / & & 158.1508830_wp, 111.6461600_wp, 67.9213530_wp, 33.9702430_wp, & & 21.3038760_wp, 15.0163380_wp, 11.3779670_wp, 9.0482850_wp, & & 7.4431400_wp, 6.2742820_wp, 5.3861210_wp, 4.6885960_wp, & & 3.6641970_wp, 2.9506000_wp, 2.4285760_wp, 2.0334750_wp, & & 1.7267590_wp, 1.2044810_wp, 0.8862100_wp, 0.5363960_wp, & & 0.3596090_wp, 0.1720510_wp, 0.1017830_wp / ! REF CaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 20) / 0.53704626474621_wp / data refh (3, 20) / -0.26852313237311_wp / data gffq (3, 20) / 0.50078886624431_wp / data gffh (3, 20) / -0.25039443312215_wp / data dftq (3, 20) / 0.67361800000000_wp / data dfth (3, 20) / -0.33680900000000_wp / data pbcq (3, 20) / 0.53704626474621_wp / data pbch (3, 20) / -0.26852313237311_wp / data clsq (3, 20) / 0.50078886624431_wp / data clsh (3, 20) / -0.25039443312215_wp / data hcount (3, 20) / 2.00000000000000_wp / data ascale (3, 20) / 1.00000000000000_wp / data refcovcn(3, 20) / 1.57758711825521_wp / data refcn (3, 20) / 1.93490105201102_wp / data refsys (3, 20) / 1 / data alphaiw(:,3, 20) / & & 47.8971840_wp, 45.8022250_wp, 40.7933190_wp, 29.6764790_wp, & & 21.5460190_wp, 16.2269040_wp, 12.6953380_wp, 10.2550730_wp, & & 8.4973390_wp, 7.1832110_wp, 6.1691650_wp, 5.3658830_wp, & & 4.1801140_wp, 3.3536760_wp, 2.7508620_wp, 2.2964010_wp, & & 1.9450020_wp, 1.3500690_wp, 0.9899710_wp, 0.5965960_wp, & & 0.3988370_wp, 0.1899030_wp, 0.1119470_wp / ! REF Ca4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 20) / 0.63912284405165_wp / data refh (4, 20) / -0.63912284405165_wp / data gffq (4, 20) / 0.70800000000000_wp / data gffh (4, 20) / -0.70800000000000_wp / data dftq (4, 20) / 0.63912284405165_wp / data dfth (4, 20) / 0.00000000000000_wp / data pbcq (4, 20) / 0.24400000000000_wp / data pbch (4, 20) / -0.24400000000000_wp / data clsq (4, 20) / 0.24400000000000_wp / data clsh (4, 20) / -0.24400000000000_wp / data hcount (4, 20) / 4.00000000000000_wp / data ascale (4, 20) / 0.25000000000000_wp / data refcovcn(4, 20) / 15.14000000000000_wp / data refcn (4, 20) / 18.07900000000000_wp / data refsys (4, 20) / 9 / data alphaiw(:,4, 20) / & & 92.8563023_wp, 91.1707612_wp, 86.7243129_wp, 74.2666422_wp, & & 62.0928688_wp, 52.1273713_wp, 44.3017181_wp, 38.1421847_wp, & & 33.2177260_wp, 29.2098267_wp, 25.8942119_wp, 23.1129142_wp, & & 18.7302605_wp, 15.4634027_wp, 12.9627169_wp, 11.0083621_wp, & & 9.4545882_wp, 6.7335695_wp, 5.0260366_wp, 3.0995061_wp, & & 2.1015110_wp, 1.0184280_wp, 0.6045719_wp / data refn(20) / 4 / ! REF Sc - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 21) / -0.00000000016423_wp / data refh (1, 21) / 0.00000000000000_wp / data gffq (1, 21) / 0.00000000000000_wp / data gffh (1, 21) / 0.00000000000000_wp / data dftq (1, 21) / -0.00000000016423_wp / data dfth (1, 21) / 0.00000000000000_wp / data pbcq (1, 21) / -0.00000000016423_wp / data pbch (1, 21) / 0.00000000000000_wp / data clsq (1, 21) / 0.00000000000000_wp / data clsh (1, 21) / 0.00000000000000_wp / data hcount (1, 21) / 0.00000000000000_wp / data ascale (1, 21) / 1.00000000000000_wp / data refcovcn(1, 21) / 0.00000000000000_wp / data refcn (1, 21) / 0.00000000000000_wp / data refsys (1, 21) / 1 / data alphaiw(:,1, 21) / & & 125.6799050_wp, 108.3144390_wp, 77.2929700_wp, 37.1320260_wp, & & 20.7670580_wp, 13.4119080_wp, 9.5811350_wp, 7.3353090_wp, & & 5.8931080_wp, 4.8989950_wp, 4.1745440_wp, 3.6229180_wp, & & 2.8357880_wp, 2.2984530_wp, 1.9074130_wp, 1.6106400_wp, & & 1.3787470_wp, 0.9784770_wp, 0.7296280_wp, 0.4499330_wp, & & 0.3052790_wp, 0.1484840_wp, 0.0886520_wp / ! REF ScH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 21) / 0.19081329495662_wp / data refh (2, 21) / -0.09540664747831_wp / data gffq (2, 21) / 0.50144727255861_wp / data gffh (2, 21) / -0.25072363627930_wp / data dftq (2, 21) / 0.52024200000000_wp / data dfth (2, 21) / -0.26011800000000_wp / data pbcq (2, 21) / 0.19081329495662_wp / data pbch (2, 21) / -0.09540664747831_wp / data clsq (2, 21) / 0.50144727255861_wp / data clsh (2, 21) / -0.25072363627930_wp / data hcount (2, 21) / 2.00000000000000_wp / data ascale (2, 21) / 1.00000000000000_wp / data refcovcn(2, 21) / 1.60644512750973_wp / data refcn (2, 21) / 1.86271675054418_wp / data refsys (2, 21) / 1 / data alphaiw(:,2, 21) / & & 43.3830910_wp, 45.0959100_wp, 39.5276970_wp, 28.9987430_wp, & & 21.3879050_wp, 16.2717510_wp, 12.7943430_wp, 10.3540150_wp, & & 8.5813500_wp, 7.2517530_wp, 6.2258690_wp, 5.4147740_wp, & & 4.2221260_wp, 3.3947970_wp, 2.7929060_wp, 2.3393880_wp, & & 1.9883760_wp, 1.3919190_wp, 1.0282690_wp, 0.6267560_wp, & & 0.4221330_wp, 0.2026710_wp, 0.1197200_wp / ! REF ScH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 21) / 0.57390951001388_wp / data refh (3, 21) / -0.19130317000463_wp / data gffq (3, 21) / 0.62485373296540_wp / data gffh (3, 21) / -0.20828457765513_wp / data dftq (3, 21) / 0.76227500000000_wp / data dfth (3, 21) / -0.25408833333333_wp / data pbcq (3, 21) / 0.57390951001388_wp / data pbch (3, 21) / -0.19130317000463_wp / data clsq (3, 21) / 0.62485373296540_wp / data clsh (3, 21) / -0.20828457765513_wp / data hcount (3, 21) / 3.00000000000000_wp / data ascale (3, 21) / 1.00000000000000_wp / data refcovcn(3, 21) / 2.50274820582596_wp / data refcn (3, 21) / 2.89994293581383_wp / data refsys (3, 21) / 1 / data alphaiw(:,3, 21) / & & 45.7861990_wp, 44.3266490_wp, 40.7084650_wp, 31.7823730_wp, & & 24.2343690_wp, 18.7383620_wp, 14.8308240_wp, 12.0175160_wp, & & 9.9446720_wp, 8.3787230_wp, 7.1672090_wp, 6.2095210_wp, & & 4.8060710_wp, 3.8394390_wp, 3.1416970_wp, 2.6197890_wp, & & 2.2184260_wp, 1.5421450_wp, 1.1337000_wp, 0.6865730_wp, & & 0.4605190_wp, 0.2197990_wp, 0.1294090_wp / ! REF ScF3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 21) / 1.02910987985129 / data refh (4, 21) / -0.34303662000000 / data gffq (4, 21) / 1.19800000000000 / data gffh (4, 21) / -0.39900000000000 / data dftq (4, 21) / 1.19800000000000 / data dfth (4, 21) / -0.39900000000000 / data pbcq (4, 21) / 0.78700000000000 / data pbch (4, 21) / -0.26200000000000 / data clsq (4, 21) / 0.78700000000000 / data clsh (4, 21) / -0.26200000000000 / data hcount (4, 21) / 1.50000000000000 / data ascale (4, 21) / 1.00000000000000 / data refcovcn(4, 21) / 3.83500000000000 / data refcn (4, 21) / 6.69400000000000 / data refsys (4, 21) / 11 / data alphaiw(:,4, 21) / & & 25.7885393, 25.5284322, 24.8018061, 22.4847968, & & 19.8432092, 17.4046425, 15.3140809, 13.5610822, & & 12.0932363, 10.8561131, 9.8039073, 8.9004931, & & 7.4345994, 6.3020196, 5.4061411, 4.6844025, & & 4.0943751, 3.0185882, 2.3095039, 1.4697240, & & 1.0145692, 0.5013176, 0.2990179 / data refn(21) / 4 / ! REF Ti - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 22) / -0.00000000032847_wp / data refh (1, 22) / 0.00000000000000_wp / data gffq (1, 22) / 0.00000000000000_wp / data gffh (1, 22) / 0.00000000000000_wp / data dftq (1, 22) / -0.00000000032847_wp / data dfth (1, 22) / 0.00000000000000_wp / data pbcq (1, 22) / -0.00000000032847_wp / data pbch (1, 22) / 0.00000000000000_wp / data clsq (1, 22) / 0.00000000000000_wp / data clsh (1, 22) / 0.00000000000000_wp / data hcount (1, 22) / 0.00000000000000_wp / data ascale (1, 22) / 1.00000000000000_wp / data refcovcn(1, 22) / 0.00000000000000_wp / data refcn (1, 22) / 0.00000000000000_wp / data refsys (1, 22) / 1 / data alphaiw(:,1, 22) / & & 114.7243640_wp, 99.7786920_wp, 73.3046090_wp, 37.5872700_wp, & & 22.0065650_wp, 14.6330060_wp, 10.6399730_wp, 8.2278720_wp, & & 6.6441090_wp, 5.5356020_wp, 4.7202080_wp, 4.0964710_wp, & & 3.2058500_wp, 2.6004600_wp, 2.1623770_wp, 1.8313070_wp, & & 1.5731530_wp, 1.1271400_wp, 0.8480460_wp, 0.5303920_wp, & & 0.3633330_wp, 0.1787040_wp, 0.1068890_wp / ! REF TiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 22) / 0.38774830140171_wp / data refh (2, 22) / -0.19387415070086_wp / data gffq (2, 22) / 0.32259167829296_wp / data gffh (2, 22) / -0.16129583914648_wp / data dftq (2, 22) / 0.45792800000000_wp / data dfth (2, 22) / -0.22896250000000_wp / data pbcq (2, 22) / 0.38774830140171_wp / data pbch (2, 22) / -0.19387415070086_wp / data clsq (2, 22) / 0.32259167829296_wp / data clsh (2, 22) / -0.16129583914648_wp / data hcount (2, 22) / 2.00000000000000_wp / data ascale (2, 22) / 1.00000000000000_wp / data refcovcn(2, 22) / 1.62278979228613_wp / data refcn (2, 22) / 1.82992898343369_wp / data refsys (2, 22) / 1 / data alphaiw(:,2, 22) / & & 46.0919720_wp, 42.4892580_wp, 37.6213730_wp, 28.0117340_wp, & & 20.8457830_wp, 15.9626110_wp, 12.6095600_wp, 10.2373540_wp, & & 8.5034920_wp, 7.1973670_wp, 6.1869270_wp, 5.3870300_wp, & & 4.2107080_wp, 3.3956060_wp, 2.8031890_wp, 2.3567820_wp, & & 2.0108410_wp, 1.4205320_wp, 1.0576160_wp, 0.6522060_wp, & & 0.4427770_wp, 0.2149140_wp, 0.1275310_wp / ! REF TiH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 22) / 0.97207545160459_wp / data refh (3, 22) / -0.24301886290115_wp / data gffq (3, 22) / 0.53505953733387_wp / data gffh (3, 22) / -0.13376488433347_wp / data dftq (3, 22) / 0.65603200000000_wp / data dfth (3, 22) / -0.16400650000000_wp / data pbcq (3, 22) / 0.97207545160459_wp / data pbch (3, 22) / -0.24301886290115_wp / data clsq (3, 22) / 0.53505953733387_wp / data clsh (3, 22) / -0.13376488433347_wp / data hcount (3, 22) / 4.00000000000000_wp / data ascale (3, 22) / 1.00000000000000_wp / data refcovcn(3, 22) / 3.43281247525220_wp / data refcn (3, 22) / 3.86754432133472_wp / data refsys (3, 22) / 1 / data alphaiw(:,3, 22) / & & 48.7114030_wp, 47.2968810_wp, 43.6774280_wp, 34.4392690_wp, & & 26.5310300_wp, 20.7154850_wp, 16.5179260_wp, 13.4481710_wp, & & 11.1565010_wp, 9.4084180_wp, 8.0473770_wp, 6.9676210_wp, & & 5.3829550_wp, 4.2933920_wp, 3.5097360_wp, 2.9257120_wp, & & 2.4779210_wp, 1.7256070_wp, 1.2717960_wp, 0.7740440_wp, & & 0.5212220_wp, 0.2500910_wp, 0.1474550_wp / ! REF TiF4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 22) / 1.45284490238150_wp / data refh (4, 22) / -0.36600000000000_wp / data gffq (4, 22) / 1.45284490238150_wp / data gffh (4, 22) / -0.36600000000000_wp / data dftq (4, 22) / 1.45284490238150_wp / data dfth (4, 22) / -0.36600000000000_wp / data pbcq (4, 22) / 0.90400000000000_wp / data pbch (4, 22) / -0.22575000000000_wp / data clsq (4, 22) / 0.90400000000000_wp / data clsh (4, 22) / -0.22575000000000_wp / data hcount (4, 22) / 4.00000000000000_wp / data ascale (4, 22) / 1.00000000000000_wp / data refcovcn(4, 22) / 4.43849000000000_wp / data refcn (4, 22) / 6.63750000000000_wp / data refsys (4, 22) / 11 / data alphaiw(:,4, 22) / & & 31.8693190_wp, 31.5954595_wp, 30.8154120_wp, 28.1936583_wp, & & 24.9990546_wp, 21.9123454_wp, 19.2042984_wp, 16.9162029_wp, & & 15.0030479_wp, 13.4005228_wp, 12.0488331_wp, 10.8986824_wp, & & 9.0558940_wp, 7.6529726_wp, 6.5554549_wp, 5.6780283_wp, & & 4.9642843_wp, 3.6680250_wp, 2.8144887_wp, 1.8007388_wp, & & 1.2482416_wp, 0.6204756_wp, 0.3709690_wp / data refn(22) / 4 / ! REF V - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 23) / -0.00000000016528_wp / data refh (1, 23) / 0.00000000000000_wp / data gffq (1, 23) / 0.00000000000000_wp / data gffh (1, 23) / 0.00000000000000_wp / data dftq (1, 23) / -0.00000000016528_wp / data dfth (1, 23) / 0.00000000000000_wp / data pbcq (1, 23) / -0.00000000016528_wp / data pbch (1, 23) / 0.00000000000000_wp / data clsq (1, 23) / 0.00000000000000_wp / data clsh (1, 23) / 0.00000000000000_wp / data hcount (1, 23) / 0.00000000000000_wp / data ascale (1, 23) / 1.00000000000000_wp / data refcovcn(1, 23) / 0.00000000000000_wp / data refcn (1, 23) / 0.00000000000000_wp / data refsys (1, 23) / 1 / data alphaiw(:,1, 23) / & & 100.9910610_wp, 88.6597800_wp, 66.6115730_wp, 35.5163660_wp, & & 21.2160720_wp, 14.2442310_wp, 10.4067670_wp, 8.0678270_wp, & & 6.5248700_wp, 5.4425580_wp, 4.6458490_wp, 4.0364450_wp, & & 3.1669610_wp, 2.5767360_wp, 2.1500770_wp, 1.8277610_wp, & & 1.5763140_wp, 1.1406790_wp, 0.8660900_wp, 0.5494430_wp, & & 0.3799770_wp, 0.1891620_wp, 0.1136620_wp / ! REF VH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 23) / 0.30616936989879_wp / data refh (2, 23) / -0.15308468494977_wp / data gffq (2, 23) / 0.30538713298844_wp / data gffh (2, 23) / -0.15269356649422_wp / data dftq (2, 23) / 0.44073500000000_wp / data dfth (2, 23) / -0.22036500000000_wp / data pbcq (2, 23) / 0.30616936989879_wp / data pbch (2, 23) / -0.15308468494977_wp / data clsq (2, 23) / 0.30538713298844_wp / data clsh (2, 23) / -0.15269356649422_wp / data hcount (2, 23) / 2.00000000000000_wp / data ascale (2, 23) / 1.00000000000000_wp / data refcovcn(2, 23) / 1.72211010302514_wp / data refcn (2, 23) / 1.91379548691600_wp / data refsys (2, 23) / 1 / data alphaiw(:,2, 23) / & & 44.7007430_wp, 42.0873530_wp, 37.1472140_wp, 27.4044260_wp, & & 20.3770970_wp, 15.6299000_wp, 12.3710770_wp, 10.0613500_wp, & & 8.3699050_wp, 7.0937900_wp, 6.1054940_wp, 5.3225590_wp, & & 4.1705140_wp, 3.3719800_wp, 2.7915250_wp, 2.3540000_wp, & & 2.0147100_wp, 1.4344300_wp, 1.0757290_wp, 0.6710700_wp, & & 0.4591900_wp, 0.2251960_wp, 0.1341810_wp / ! REF VH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 23) / 0.39411696843052_wp / data refh (3, 23) / -0.13137232283301_wp / data gffq (3, 23) / 0.39745931358650_wp / data gffh (3, 23) / -0.13248643786217_wp / data dftq (3, 23) / 0.54271700000000_wp / data dfth (3, 23) / -0.18090200000000_wp / data pbcq (3, 23) / 0.39411696843052_wp / data pbch (3, 23) / -0.13137232283301_wp / data clsq (3, 23) / 0.39745931358650_wp / data clsh (3, 23) / -0.13248643786217_wp / data hcount (3, 23) / 3.00000000000000_wp / data ascale (3, 23) / 1.00000000000000_wp / data refcovcn(3, 23) / 2.62026342999598_wp / data refcn (3, 23) / 2.91102328524604_wp / data refsys (3, 23) / 1 / data alphaiw(:,3, 23) / & & 43.8589710_wp, 41.9185700_wp, 37.9612250_wp, 29.4769420_wp, & & 22.6653000_wp, 17.7162500_wp, 14.1578990_wp, 11.5615470_wp, & & 9.6256600_wp, 8.1492470_wp, 6.9989060_wp, 6.0850100_wp, & & 4.7397660_wp, 3.8101490_wp, 3.1377770_wp, 2.6337640_wp, & & 2.2450370_wp, 1.5855880_wp, 1.1821140_wp, 0.7316980_wp, & & 0.4982510_wp, 0.2427270_wp, 0.1441100_wp / ! REF VF5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 23) / 0.69749634235669_wp / data refh (4, 23) / -0.13960000000000_wp / data gffq (4, 23) / 1.29423363276103_wp / data gffh (4, 23) / -0.25880000000000_wp / data dftq (4, 23) / 0.69749634235669_wp / data dfth (4, 23) / -0.13960000000000_wp / data pbcq (4, 23) / 0.93500000000000_wp / data pbch (4, 23) / -0.18700000000000_wp / data clsq (4, 23) / 0.93500000000000_wp / data clsh (4, 23) / -0.18700000000000_wp / data hcount (4, 23) / 5.00000000000000_wp / data ascale (4, 23) / 1.00000000000000_wp / data refcovcn(4, 23) / 3.38800000000000_wp / data refcn (4, 23) / 5.15100000000000_wp / data refsys (4, 23) / 11 / data alphaiw(:,4, 23) / & & 39.4919722_wp, 39.0027923_wp, 37.6740133_wp, 33.6693555_wp, & & 29.3313719_wp, 25.4515734_wp, 22.2023666_wp, 19.5294838_wp, & & 17.3268203_wp, 15.4949224_wp, 13.9540832_wp, 12.6434247_wp, & & 10.5397592_wp, 8.9322131_wp, 7.6697405_wp, 6.6569547_wp, & & 5.8306559_wp, 4.3239152_wp, 3.3270116_wp, 2.1370028_wp, & & 1.4850445_wp, 0.7404650_wp, 0.4431346_wp / data refn(23) / 4 / ! REF Cr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 24) / -0.00000000000208_wp / data refh (1, 24) / 0.00000000000000_wp / data gffq (1, 24) / 0.00000000000000_wp / data gffh (1, 24) / 0.00000000000000_wp / data dftq (1, 24) / -0.00000000000208_wp / data dfth (1, 24) / 0.00000000000000_wp / data pbcq (1, 24) / -0.00000000000208_wp / data pbch (1, 24) / 0.00000000000000_wp / data clsq (1, 24) / 0.00000000000000_wp / data clsh (1, 24) / 0.00000000000000_wp / data hcount (1, 24) / 0.00000000000000_wp / data ascale (1, 24) / 1.00000000000000_wp / data refcovcn(1, 24) / 0.00000000000000_wp / data refcn (1, 24) / 0.00000000000000_wp / data refsys (1, 24) / 1 / data alphaiw(:,1, 24) / & & 81.4204420_wp, 70.3861320_wp, 51.0334860_wp, 26.6035920_wp, & & 16.4401450_wp, 11.5586160_wp, 8.7956620_wp, 7.0404390_wp, & & 5.8344750_wp, 4.9584520_wp, 4.2948990_wp, 3.7754900_wp, & & 3.0150310_wp, 2.4847490_wp, 2.0937350_wp, 1.7938190_wp, & & 1.5570520_wp, 1.1409650_wp, 0.8747790_wp, 0.5634010_wp, & & 0.3939510_wp, 0.1991850_wp, 0.1204340_wp / ! REF CrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 24) / 0.53605366789797_wp / data refh (2, 24) / -0.26802683372543_wp / data gffq (2, 24) / 0.17721817570715_wp / data gffh (2, 24) / -0.08860908785357_wp / data dftq (2, 24) / 0.34570100000000_wp / data dfth (2, 24) / -0.17284850000000_wp / data pbcq (2, 24) / 0.53605366789797_wp / data pbch (2, 24) / -0.26802683372543_wp / data clsq (2, 24) / 0.17721817570715_wp / data clsh (2, 24) / -0.08860908785357_wp / data hcount (2, 24) / 2.00000000000000_wp / data ascale (2, 24) / 1.00000000000000_wp / data refcovcn(2, 24) / 1.65041632145300_wp / data refcn (2, 24) / 1.82687247869787_wp / data refsys (2, 24) / 1 / data alphaiw(:,2, 24) / & & 45.3318020_wp, 42.4171170_wp, 37.0714340_wp, 26.9188730_wp, & & 19.8754030_wp, 15.2233940_wp, 12.0588400_wp, 9.8211890_wp, & & 8.1820250_wp, 6.9441660_wp, 5.9847000_wp, 5.2241990_wp, & & 4.1047330_wp, 3.3284220_wp, 2.7636460_wp, 2.3373710_wp, & & 2.0062470_wp, 1.4381260_wp, 1.0851790_wp, 0.6841550_wp, & & 0.4719940_wp, 0.2343080_wp, 0.1403490_wp / ! REF CrH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 24) / 0.32326600457791_wp / data refh (3, 24) / -0.02693883371483_wp / data gffq (3, 24) / 0.16754955881404_wp / data gffh (3, 24) / -0.01396246323450_wp / data dftq (3, 24) / 0.08030700000000_wp / data dfth (3, 24) / -0.00671033333333_wp / data pbcq (3, 24) / 0.32326600457791_wp / data pbch (3, 24) / -0.02693883371483_wp / data clsq (3, 24) / 0.16754955881404_wp / data clsh (3, 24) / -0.01396246323450_wp / data hcount (3, 24) / 12.00000000000000_wp / data ascale (3, 24) / 1.00000000000000_wp / data refcovcn(3, 24) / 9.59333666980809_wp / data refcn (3, 24) / 10.61913477887437_wp / data refsys (3, 24) / 1 / data alphaiw(:,3, 24) / & & 56.4761320_wp, 55.4404440_wp, 52.7176090_wp, 45.1454930_wp, & & 37.6466880_wp, 31.2740070_wp, 26.0862050_wp, 21.9197000_wp, & & 18.5802620_wp, 15.8937900_wp, 13.7180050_wp, 11.9412500_wp, & & 9.2607000_wp, 7.3778240_wp, 6.0116860_wp, 4.9917560_wp, & & 4.2112130_wp, 2.9083100_wp, 2.1307140_wp, 1.2874000_wp, & & 0.8631570_wp, 0.4110260_wp, 0.2406390_wp / ! REF CrO6C6 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 24) / 0.17434704715481_wp / data refh (4, 24) / -0.12895656370357_wp / data gffq (4, 24) / 0.61467776168125_wp / data gffh (4, 24) / -0.19615593415441_wp / data dftq (4, 24) / 0.00077600000000_wp / data dfth (4, 24) / -0.10629100000000_wp / data pbcq (4, 24) / 0.17434704715481_wp / data pbch (4, 24) / -0.12895656370357_wp / data clsq (4, 24) / 0.61467776168125_wp / data clsh (4, 24) / -0.19615593415441_wp / data hcount (4, 24) / 6.00000000000000_wp / data ascale (4, 24) / 1.00000000000000_wp / data refcovcn(4, 24) / 5.09941611449080_wp / data refcn (4, 24) / 6.07975116715200_wp / data refsys (4, 24) / 8 / data alphaiw(:,4, 24) / & & 119.6067900_wp, 117.3611800_wp, 111.4540000_wp, 95.2456700_wp, & & 79.7390500_wp, 66.9517800_wp, 56.7007000_wp, 48.4921200_wp, & & 41.8757900_wp, 36.4928900_wp, 32.0685600_wp, 28.3948300_wp, & & 22.7080700_wp, 18.5713200_wp, 15.4707700_wp, 13.0875400_wp, & & 11.2163200_wp, 7.9816700_wp, 5.9708100_wp, 3.7056100_wp, & & 2.5262500_wp, 1.2328500_wp, 0.7325600_wp / data refn(24) / 4 / ! REF Mn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 25) / 0.00000000016527_wp / data refh (1, 25) / 0.00000000000000_wp / data gffq (1, 25) / 0.00000000000000_wp / data gffh (1, 25) / 0.00000000000000_wp / data dftq (1, 25) / 0.00000000016527_wp / data dfth (1, 25) / 0.00000000000000_wp / data pbcq (1, 25) / 0.00000000016527_wp / data pbch (1, 25) / 0.00000000000000_wp / data clsq (1, 25) / 0.00000000000000_wp / data clsh (1, 25) / 0.00000000000000_wp / data hcount (1, 25) / 0.00000000000000_wp / data ascale (1, 25) / 1.00000000000000_wp / data refcovcn(1, 25) / 0.00000000000000_wp / data refcn (1, 25) / 0.00000000000000_wp / data refsys (1, 25) / 1 / data alphaiw(:,1, 25) / & & 82.1201120_wp, 73.0648270_wp, 56.5578050_wp, 31.8457630_wp, & & 19.5848590_wp, 13.3420540_wp, 9.8197330_wp, 7.6416120_wp, & & 6.1931620_wp, 5.1733980_wp, 4.4221950_wp, 3.8482630_wp, & & 3.0320160_wp, 2.4803430_wp, 2.0824750_wp, 1.7818650_wp, & & 1.5468520_wp, 1.1371080_wp, 0.8757490_wp, 0.5688430_wp, & & 0.4003450_wp, 0.2041230_wp, 0.1236650_wp / ! REF MnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 25) / 0.72906362172268_wp / data refh (2, 25) / -0.36453181087692_wp / data gffq (2, 25) / 0.26888428905691_wp / data gffh (2, 25) / -0.13444214452845_wp / data dftq (2, 25) / 0.46128400000000_wp / data dfth (2, 25) / -0.23064400000000_wp / data pbcq (2, 25) / 0.72906362172268_wp / data pbch (2, 25) / -0.36453181087692_wp / data clsq (2, 25) / 0.26888428905691_wp / data clsh (2, 25) / -0.13444214452845_wp / data hcount (2, 25) / 2.00000000000000_wp / data ascale (2, 25) / 1.00000000000000_wp / data refcovcn(2, 25) / 1.45861721080984_wp / data refcn (2, 25) / 1.64060352754295_wp / data refsys (2, 25) / 1 / data alphaiw(:,2, 25) / & & 37.5942320_wp, 36.5102540_wp, 33.7065530_wp, 26.3778710_wp, & & 20.0194940_wp, 15.4093840_wp, 12.1689910_wp, 9.8609100_wp, & & 8.1746400_wp, 6.9089940_wp, 5.9348110_wp, 5.1678620_wp, & & 4.0486360_wp, 3.2798880_wp, 2.7243850_wp, 2.3069400_wp, & & 1.9834830_wp, 1.4290960_wp, 1.0840060_wp, 0.6895570_wp, & & 0.4788650_wp, 0.2397600_wp, 0.1439400_wp / ! REF MnH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 25) / -1.38551399356320_wp / data refh (3, 25) / 0.12595581759665_wp / data gffq (3, 25) / -0.01438794807264_wp / data gffh (3, 25) / 0.00130799527933_wp / data dftq (3, 25) / 0.06015500000000_wp / data dfth (3, 25) / -0.00551827272727_wp / data pbcq (3, 25) / -1.38551399356320_wp / data pbch (3, 25) / 0.12595581759665_wp / data clsq (3, 25) / -0.01438794807264_wp / data clsh (3, 25) / 0.00130799527933_wp / data hcount (3, 25) / 11.00000000000000_wp / data ascale (3, 25) / 1.00000000000000_wp / data refcovcn(3, 25) / 8.78012041793345_wp / data refcn (3, 25) / 9.88490304290262_wp / data refsys (3, 25) / 1 / data alphaiw(:,3, 25) / & & 48.8093290_wp, 48.0980790_wp, 46.1748290_wp, 40.4031130_wp, & & 34.1760690_wp, 28.6218290_wp, 23.9924040_wp, 20.2296980_wp, & & 17.1934700_wp, 14.7402990_wp, 12.7472650_wp, 11.1157910_wp, & & 8.6475930_wp, 6.9086080_wp, 5.6437710_wp, 4.6974660_wp, & & 3.9718750_wp, 2.7571320_wp, 2.0290510_wp, 1.2349290_wp, & & 0.8324270_wp, 0.3994510_wp, 0.2345940_wp / data refn(25) / 3 / ! REF Fe - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 26) / 0.00000000032847_wp / data refh (1, 26) / 0.00000000000000_wp / data gffq (1, 26) / 0.00000000000000_wp / data gffh (1, 26) / 0.00000000000000_wp / data dftq (1, 26) / 0.00000000032847_wp / data dfth (1, 26) / 0.00000000000000_wp / data pbcq (1, 26) / 0.00000000032847_wp / data pbch (1, 26) / 0.00000000000000_wp / data clsq (1, 26) / 0.00000000000000_wp / data clsh (1, 26) / 0.00000000000000_wp / data hcount (1, 26) / 0.00000000000000_wp / data ascale (1, 26) / 1.00000000000000_wp / data refcovcn(1, 26) / 0.00000000000000_wp / data refcn (1, 26) / 0.00000000000000_wp / data refsys (1, 26) / 1 / data alphaiw(:,1, 26) / & & 65.1578920_wp, 57.4961000_wp, 43.3419800_wp, 23.8760970_wp, & & 15.1156130_wp, 10.7673250_wp, 8.2713540_wp, 6.6686050_wp, & & 5.5550430_wp, 4.7375840_wp, 4.1131870_wp, 3.6217190_wp, & & 2.8999580_wp, 2.3973090_wp, 2.0280480_wp, 1.7456620_wp, & & 1.5229730_wp, 1.1305990_wp, 0.8773050_wp, 0.5763700_wp, & & 0.4092270_wp, 0.2118590_wp, 0.1294110_wp / ! REF FeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 26) / 0.89971355662264_wp / data refh (2, 26) / -0.44985677831131_wp / data gffq (2, 26) / 0.16108330144470_wp / data gffh (2, 26) / -0.08054165072235_wp / data dftq (2, 26) / 0.42463700000000_wp / data dfth (2, 26) / -0.21232300000000_wp / data pbcq (2, 26) / 0.89971355662264_wp / data pbch (2, 26) / -0.44985677831131_wp / data clsq (2, 26) / 0.16108330144470_wp / data clsh (2, 26) / -0.08054165072235_wp / data hcount (2, 26) / 2.00000000000000_wp / data ascale (2, 26) / 1.00000000000000_wp / data refcovcn(2, 26) / 1.52985788829933_wp / data refcn (2, 26) / 1.64827170778593_wp / data refsys (2, 26) / 1 / data alphaiw(:,2, 26) / & & 34.5401790_wp, 33.5667420_wp, 31.1228640_wp, 24.7676090_wp, & & 19.0811590_wp, 14.8373870_wp, 11.7962700_wp, 9.6020150_wp, & & 7.9844480_wp, 6.7625510_wp, 5.8177240_wp, 5.0715270_wp, & & 3.9797330_wp, 3.2288080_wp, 2.6862250_wp, 2.2786720_wp, & & 1.9629540_wp, 1.4214720_wp, 1.0834860_wp, 0.6950870_wp, & & 0.4860810_wp, 0.2464070_wp, 0.1489560_wp / ! REF FeH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 26) / -0.19729173677108_wp / data refh (3, 26) / 0.01972917367711_wp / data gffq (3, 26) / 0.05493242513468_wp / data gffh (3, 26) / -0.00549324251347_wp / data dftq (3, 26) / 0.02104900000000_wp / data dfth (3, 26) / -0.00211300000000_wp / data pbcq (3, 26) / -0.19729173677108_wp / data pbch (3, 26) / 0.01972917367711_wp / data clsq (3, 26) / 0.05493242513468_wp / data clsh (3, 26) / -0.00549324251347_wp / data hcount (3, 26) / 10.00000000000000_wp / data ascale (3, 26) / 1.00000000000000_wp / data refcovcn(3, 26) / 8.47495927159456_wp / data refcn (3, 26) / 9.13759391858428_wp / data refsys (3, 26) / 1 / data alphaiw(:,3, 26) / & & 45.9056800_wp, 45.2093150_wp, 43.3396340_wp, 37.7811330_wp, & & 31.8440890_wp, 26.6022340_wp, 22.2699010_wp, 18.7694260_wp, & & 15.9553430_wp, 13.6865850_wp, 11.8454300_wp, 10.3389430_wp, & & 8.0596090_wp, 6.4524730_wp, 5.2822830_wp, 4.4057560_wp, & & 3.7328380_wp, 2.6038570_wp, 1.9248540_wp, 1.1805840_wp, & & 0.8007680_wp, 0.3884140_wp, 0.2295320_wp / data refn(26) / 3 / ! REF Co - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 27) / 0.00000000016425_wp / data refh (1, 27) / 0.00000000000000_wp / data gffq (1, 27) / 0.00000000000000_wp / data gffh (1, 27) / 0.00000000000000_wp / data dftq (1, 27) / 0.00000000016425_wp / data dfth (1, 27) / 0.00000000000000_wp / data pbcq (1, 27) / 0.00000000016425_wp / data pbch (1, 27) / 0.00000000000000_wp / data clsq (1, 27) / 0.00000000000000_wp / data clsh (1, 27) / 0.00000000000000_wp / data hcount (1, 27) / 0.00000000000000_wp / data ascale (1, 27) / 1.00000000000000_wp / data refcovcn(1, 27) / 0.00000000000000_wp / data refcn (1, 27) / 0.00000000000000_wp / data refsys (1, 27) / 1 / data alphaiw(:,1, 27) / & & 60.7910330_wp, 56.2385650_wp, 46.3237860_wp, 28.3000530_wp, & & 18.0784830_wp, 12.5506200_wp, 9.3329520_wp, 7.3060380_wp, & & 5.9416390_wp, 4.9729450_wp, 4.2552790_wp, 3.7050500_wp, & & 2.9212400_wp, 2.3925770_wp, 2.0131210_wp, 1.7278630_wp, & & 1.5057010_wp, 1.1191290_wp, 0.8715490_wp, 0.5771900_wp, & & 0.4126650_wp, 0.2164470_wp, 0.1333190_wp / ! REF CoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 27) / 0.33885434982022_wp / data refh (2, 27) / -0.16942717490891_wp / data gffq (2, 27) / 0.21568151580380_wp / data gffh (2, 27) / -0.10784075790190_wp / data dftq (2, 27) / 0.35760200000000_wp / data dfth (2, 27) / -0.17879750000000_wp / data pbcq (2, 27) / 0.33885434982022_wp / data pbch (2, 27) / -0.16942717490891_wp / data clsq (2, 27) / 0.21568151580380_wp / data clsh (2, 27) / -0.10784075790190_wp / data hcount (2, 27) / 2.00000000000000_wp / data ascale (2, 27) / 1.00000000000000_wp / data refcovcn(2, 27) / 1.60281178943204_wp / data refcn (2, 27) / 1.71485433521559_wp / data refsys (2, 27) / 1 / data alphaiw(:,2, 27) / & & 33.6766540_wp, 32.2795850_wp, 29.8110510_wp, 23.6860370_wp, & & 18.3057380_wp, 14.2980140_wp, 11.4150610_wp, 9.3244580_wp, & & 7.7757940_wp, 6.6008390_wp, 5.6888800_wp, 4.9663640_wp, & & 3.9055760_wp, 3.1737960_wp, 2.6443420_wp, 2.2465040_wp, & & 1.9383190_wp, 1.4096790_wp, 1.0792130_wp, 0.6978430_wp, & & 0.4912380_wp, 0.2521090_wp, 0.1535920_wp / ! REF CoH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 27) / 0.06673726947568_wp / data refh (3, 27) / -0.02224575649166_wp / data gffq (3, 27) / 0.20590049778110_wp / data gffh (3, 27) / -0.06863349926037_wp / data dftq (3, 27) / 0.23613400000000_wp / data dfth (3, 27) / -0.07871533333333_wp / data pbcq (3, 27) / 0.06673726947568_wp / data pbch (3, 27) / -0.02224575649166_wp / data clsq (3, 27) / 0.20590049778110_wp / data clsh (3, 27) / -0.06863349926037_wp / data hcount (3, 27) / 3.00000000000000_wp / data ascale (3, 27) / 1.00000000000000_wp / data refcovcn(3, 27) / 2.73732238386544_wp / data refcn (3, 27) / 2.92629831246542_wp / data refsys (3, 27) / 1 / data alphaiw(:,3, 27) / & & 33.0681610_wp, 31.8814040_wp, 29.3779300_wp, 23.6057900_wp, & & 18.6463550_wp, 14.9145580_wp, 12.1627890_wp, 10.1071300_wp, & & 8.5395170_wp, 7.3190970_wp, 6.3509310_wp, 5.5699740_wp, & & 4.4005400_wp, 3.5786790_wp, 2.9775460_wp, 2.5232770_wp, & & 2.1705940_wp, 1.5662690_wp, 1.1907560_wp, 0.7619390_wp, & & 0.5325880_wp, 0.2706440_wp, 0.1640920_wp / ! REF CoH9 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 27) / -0.99922236530237_wp / data refh (4, 27) / 0.11102470725582_wp / data gffq (4, 27) / -0.01577894818610_wp / data gffh (4, 27) / 0.00175321646512_wp / data dftq (4, 27) / -0.01502600000000_wp / data dfth (4, 27) / 0.00166588888889_wp / data pbcq (4, 27) / -0.99922236530237_wp / data pbch (4, 27) / 0.11102470725582_wp / data clsq (4, 27) / -0.01577894818610_wp / data clsh (4, 27) / 0.00175321646512_wp / data hcount (4, 27) / 9.00000000000000_wp / data ascale (4, 27) / 1.00000000000000_wp / data refcovcn(4, 27) / 7.27710111777824_wp / data refcn (4, 27) / 7.77854420648529_wp / data refsys (4, 27) / 1 / data alphaiw(:,4, 27) / & & 44.7198600_wp, 43.9726200_wp, 41.9679160_wp, 36.1202890_wp, & & 30.0864670_wp, 24.9191710_wp, 20.7437800_wp, 17.4226860_wp, & & 14.7811930_wp, 12.6668970_wp, 10.9594050_wp, 9.5668070_wp, & & 7.4655900_wp, 5.9866860_wp, 4.9103160_wp, 4.1038230_wp, & & 3.4842290_wp, 2.4429010_wp, 1.8145610_wp, 1.1222760_wp, & & 0.7664210_wp, 0.3762730_wp, 0.2239990_wp / data refn(27) / 4 / ! REF Ni - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 28) / 0.00000000000000_wp / data refh (1, 28) / 0.00000000000000_wp / data gffq (1, 28) / 0.00000000000000_wp / data gffh (1, 28) / 0.00000000000000_wp / data dftq (1, 28) / 0.00000000000000_wp / data dfth (1, 28) / 0.00000000000000_wp / data pbcq (1, 28) / 0.00000000000000_wp / data pbch (1, 28) / 0.00000000000000_wp / data clsq (1, 28) / 0.00000000000000_wp / data clsh (1, 28) / 0.00000000000000_wp / data hcount (1, 28) / 0.00000000000000_wp / data ascale (1, 28) / 1.00000000000000_wp / data refcovcn(1, 28) / 0.00000000000000_wp / data refcn (1, 28) / 0.00000000000000_wp / data refsys (1, 28) / 1 / data alphaiw(:,1, 28) / & & 65.1471670_wp, 59.7497700_wp, 48.4286590_wp, 28.5849020_wp, & & 17.8269450_wp, 12.1955640_wp, 8.9866060_wp, 6.9942690_wp, & & 5.6675310_wp, 4.7335770_wp, 4.0463770_wp, 3.5223700_wp, & & 2.7801490_wp, 2.2820840_wp, 1.9256220_wp, 1.6580700_wp, & & 1.4498280_wp, 1.0871500_wp, 0.8537840_wp, 0.5733100_wp, & & 0.4140840_wp, 0.2208130_wp, 0.1373770_wp / ! REF NiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 28) / -0.02893652143275_wp / data refh (2, 28) / 0.01446826083399_wp / data gffq (2, 28) / 0.09850839901243_wp / data gffh (2, 28) / -0.04925419950621_wp / data dftq (2, 28) / 0.27996500000000_wp / data dfth (2, 28) / -0.13998200000000_wp / data pbcq (2, 28) / -0.02893652143275_wp / data pbch (2, 28) / 0.01446826083399_wp / data clsq (2, 28) / 0.09850839901243_wp / data clsh (2, 28) / -0.04925419950621_wp / data hcount (2, 28) / 2.00000000000000_wp / data ascale (2, 28) / 1.00000000000000_wp / data refcovcn(2, 28) / 1.68368353980441_wp / data refcn (2, 28) / 1.79373527663037_wp / data refsys (2, 28) / 1 / data alphaiw(:,2, 28) / & & 33.2010460_wp, 31.9092910_wp, 29.3670970_wp, 23.1912300_wp, & & 17.8686070_wp, 13.9453180_wp, 11.1368280_wp, 9.1041990_wp, & & 7.5992180_wp, 6.4570670_wp, 5.5699260_wp, 4.8664170_wp, & & 3.8320980_wp, 3.1174810_wp, 2.6000250_wp, 2.2111480_wp, & & 1.9099840_wp, 1.3937010_wp, 1.0709720_wp, 0.6975870_wp, & & 0.4941560_wp, 0.2566390_wp, 0.1576070_wp / ! REF NiH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 28) / -1.41046704877362_wp / data refh (3, 28) / 0.17630838109670_wp / data gffq (3, 28) / 0.02948298358915_wp / data gffh (3, 28) / -0.00368537294864_wp / data dftq (3, 28) / -0.01765800000000_wp / data dfth (3, 28) / 0.00222650000000_wp / data pbcq (3, 28) / -1.41046704877362_wp / data pbch (3, 28) / 0.17630838109670_wp / data clsq (3, 28) / 0.02948298358915_wp / data clsh (3, 28) / -0.00368537294864_wp / data hcount (3, 28) / 8.00000000000000_wp / data ascale (3, 28) / 1.00000000000000_wp / data refcovcn(3, 28) / 6.15501721386632_wp / data refcn (3, 28) / 6.54584816193237_wp / data refsys (3, 28) / 1 / data alphaiw(:,3, 28) / & & 43.8557940_wp, 42.9928330_wp, 40.7502500_wp, 34.4926310_wp, & & 28.3244810_wp, 23.2253070_wp, 19.2045670_wp, 16.0592920_wp, & & 13.5864050_wp, 11.6233040_wp, 10.0473580_wp, 8.7676580_wp, & & 6.8450210_wp, 5.4965520_wp, 4.5167510_wp, 3.7830110_wp, & & 3.2192030_wp, 2.2703070_wp, 1.6957880_wp, 1.0589930_wp, & & 0.7288230_wp, 0.3627090_wp, 0.2177520_wp / ! REF NiH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 28) / -1.49873637353726_wp / data refh (4, 28) / 0.18734204669216_wp / data gffq (4, 28) / 0.02439689318964_wp / data gffh (4, 28) / -0.00304961164871_wp / data dftq (4, 28) / -0.09074300000000_wp / data dfth (4, 28) / 0.01131500000000_wp / data pbcq (4, 28) / -1.49873637353726_wp / data pbch (4, 28) / 0.18734204669216_wp / data clsq (4, 28) / 0.02439689318964_wp / data clsh (4, 28) / -0.00304961164871_wp / data hcount (4, 28) / 8.00000000000000_wp / data ascale (4, 28) / 1.00000000000000_wp / data refcovcn(4, 28) / 5.91752241519496_wp / data refcn (4, 28) / 6.29178843690998_wp / data refsys (4, 28) / 1 / data alphaiw(:,4, 28) / & & 46.9971430_wp, 45.7683980_wp, 42.6546550_wp, 34.8257600_wp, & & 28.0599290_wp, 22.8623880_wp, 18.8881430_wp, 15.8119240_wp, & & 13.3988200_wp, 11.4815020_wp, 9.9393620_wp, 8.6844580_wp, & & 6.7937410_wp, 5.4634420_wp, 4.4945350_wp, 3.7676420_wp, & & 3.2083130_wp, 2.2653470_wp, 1.6933670_wp, 1.0583620_wp, & & 0.7286770_wp, 0.3627700_wp, 0.2178100_wp / data refn(28) / 4 / ! REF Cu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 29) / -0.00000000000000_wp / data refh (1, 29) / 0.00000000000000_wp / data gffq (1, 29) / 0.00000000000000_wp / data gffh (1, 29) / 0.00000000000000_wp / data dftq (1, 29) / -0.00000000000000_wp / data dfth (1, 29) / 0.00000000000000_wp / data pbcq (1, 29) / -0.00000000000000_wp / data pbch (1, 29) / 0.00000000000000_wp / data clsq (1, 29) / 0.00000000000000_wp / data clsh (1, 29) / 0.00000000000000_wp / data hcount (1, 29) / 0.00000000000000_wp / data ascale (1, 29) / 1.00000000000000_wp / data refcovcn(1, 29) / 0.00000000000000_wp / data refcn (1, 29) / 0.00000000000000_wp / data refsys (1, 29) / 1 / data alphaiw(:,1, 29) / & & 51.7659850_wp, 46.4291690_wp, 36.0204980_wp, 20.5952700_wp, & & 13.2155350_wp, 9.4590740_wp, 7.2960120_wp, 5.9145750_wp, & & 4.9593020_wp, 4.2583130_wp, 3.7208220_wp, 3.2950100_wp, & & 2.6629290_wp, 2.2171860_wp, 1.8871890_wp, 1.6338740_wp, & & 1.4337810_wp, 1.0804860_wp, 0.8509580_wp, 0.5739100_wp, & & 0.4162210_wp, 0.2239360_wp, 0.1401690_wp / ! REF CuH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 29) / 0.17543548739457_wp / data refh (2, 29) / -0.17543548739456_wp / data gffq (2, 29) / 0.05450628884215_wp / data gffh (2, 29) / -0.05450628884215_wp / data dftq (2, 29) / 0.10146900000000_wp / data dfth (2, 29) / -0.10146900000000_wp / data pbcq (2, 29) / 0.17543548739457_wp / data pbch (2, 29) / -0.17543548739456_wp / data clsq (2, 29) / 0.05450628884215_wp / data clsh (2, 29) / -0.05450628884215_wp / data hcount (2, 29) / 1.00000000000000_wp / data ascale (2, 29) / 1.00000000000000_wp / data refcovcn(2, 29) / 0.89816244646957_wp / data refcn (2, 29) / 0.95762492307496_wp / data refsys (2, 29) / 1 / data alphaiw(:,2, 29) / & & 32.2640590_wp, 30.7643190_wp, 27.3346460_wp, 19.9931860_wp, & & 14.6605450_wp, 11.1745880_wp, 8.8578670_wp, 7.2504740_wp, & & 6.0856020_wp, 5.2091410_wp, 4.5290430_wp, 3.9879440_wp, & & 3.1856560_wp, 2.6238350_wp, 2.2117070_wp, 1.8983580_wp, & & 1.6531670_wp, 1.2266060_wp, 0.9549290_wp, 0.6340400_wp, & & 0.4552650_wp, 0.2415160_wp, 0.1500870_wp / data refn(29) / 2 / ! REF Zn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 30) / 0.0_wp / data refh (1, 30) / 0.00000000000000_wp / data gffq (1, 30) / 0.00000000000000_wp / data gffh (1, 30) / 0.00000000000000_wp / data dftq (1, 30) / 0.0_wp / data dfth (1, 30) / 0.00000000000000_wp / data pbcq (1, 30) / 0.0_wp / data pbch (1, 30) / 0.00000000000000_wp / data clsq (1, 30) / 0.00000000000000_wp / data clsh (1, 30) / 0.00000000000000_wp / data hcount (1, 30) / 0.00000000000000_wp / data ascale (1, 30) / 1.00000000000000_wp / data refcovcn(1, 30) / 0.00000000000000_wp / data refcn (1, 30) / 0.00000000000000_wp / data refsys (1, 30) / 1 / data alphaiw(:,1, 30) / & & 44.8764280_wp, 42.4015380_wp, 36.5011020_wp, 24.0580460_wp, & & 15.9961690_wp, 11.3275720_wp, 8.5125980_wp, 6.7050110_wp, & & 5.4750510_wp, 4.5962800_wp, 3.9426060_wp, 3.4399690_wp, & & 2.7216070_wp, 2.2355020_wp, 1.8860970_wp, 1.6235520_wp, & & 1.4194560_wp, 1.0657210_wp, 0.8398960_wp, 0.5698780_wp, & & 0.4161790_wp, 0.2271770_wp, 0.1438000_wp / ! REF ZnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 30) / 0.22218813020625_wp / data refh (2, 30) / -0.11109406510313_wp / data gffq (2, 30) / 0.25796918840353_wp / data gffh (2, 30) / -0.12898459420177_wp / data dftq (2, 30) / 0.33446100000000_wp / data dfth (2, 30) / -0.16722700000000_wp / data pbcq (2, 30) / 0.22218813020625_wp / data pbch (2, 30) / -0.11109406510313_wp / data clsq (2, 30) / 0.25796918840353_wp / data clsh (2, 30) / -0.12898459420177_wp / data hcount (2, 30) / 2.00000000000000_wp / data ascale (2, 30) / 1.00000000000000_wp / data refcovcn(2, 30) / 1.75336283145604_wp / data refcn (2, 30) / 1.94189578186459_wp / data refsys (2, 30) / 1 / data alphaiw(:,2, 30) / & & 29.2304490_wp, 28.6434220_wp, 27.0389880_wp, 22.2870810_wp, & & 17.5546960_wp, 13.8059590_wp, 11.0322270_wp, 8.9976380_wp, & & 7.4858160_wp, 6.3399040_wp, 5.4528720_wp, 4.7523760_wp, & & 3.7286630_wp, 3.0264940_wp, 2.5210460_wp, 2.1430610_wp, & & 1.8515770_wp, 1.3547510_wp, 1.0459910_wp, 0.6893360_wp, & & 0.4939420_wp, 0.2624940_wp, 0.1638640_wp / data refn(30) / 2 / ! REF Ga - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 31) / -0.00000000000001_wp / data refh (1, 31) / 0.00000000000000_wp / data gffq (1, 31) / 0.00000000000000_wp / data gffh (1, 31) / 0.00000000000000_wp / data dftq (1, 31) / -0.00000000000001_wp / data dfth (1, 31) / 0.00000000000000_wp / data pbcq (1, 31) / -0.00000000000001_wp / data pbch (1, 31) / 0.00000000000000_wp / data clsq (1, 31) / 0.00000000000000_wp / data clsh (1, 31) / 0.00000000000000_wp / data hcount (1, 31) / 0.00000000000000_wp / data ascale (1, 31) / 1.00000000000000_wp / data refcovcn(1, 31) / 0.00000000000000_wp / data refcn (1, 31) / 0.00000000000000_wp / data refsys (1, 31) / 1 / data alphaiw(:,1, 31) / & & 56.2798430_wp, 51.9167870_wp, 43.2310870_wp, 28.1416200_wp, & & 18.8462820_wp, 13.2994650_wp, 9.8600450_wp, 7.6193980_wp, & & 6.0894620_wp, 5.0007640_wp, 4.1981820_wp, 3.5884760_wp, & & 2.7347440_wp, 2.1738840_wp, 1.7818110_wp, 1.4944090_wp, & & 1.2758120_wp, 0.9086190_wp, 0.6839730_wp, 0.4300690_wp, & & 0.2959040_wp, 0.1458990_wp, 0.0867970_wp / ! REF GaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 31) / 0.30692560016815_wp / data refh (2, 31) / -0.30692560016815_wp / data gffq (2, 31) / 0.02870304944818_wp / data gffh (2, 31) / -0.02870304944818_wp / data dftq (2, 31) / 0.04558400000000_wp / data dfth (2, 31) / -0.04558400000000_wp / data pbcq (2, 31) / 0.30692560016815_wp / data pbch (2, 31) / -0.30692560016815_wp / data clsq (2, 31) / 0.02870304944818_wp / data clsh (2, 31) / -0.02870304944818_wp / data hcount (2, 31) / 1.00000000000000_wp / data ascale (2, 31) / 1.00000000000000_wp / data refcovcn(2, 31) / 0.88820287155353_wp / data refcn (2, 31) / 0.96005556460526_wp / data refsys (2, 31) / 1 / data alphaiw(:,2, 31) / & & 53.3046110_wp, 49.9067250_wp, 42.6926500_wp, 29.2253470_wp, & & 20.4243950_wp, 14.8882280_wp, 11.2916180_wp, 8.8592270_wp, & & 7.1500550_wp, 5.9073300_wp, 4.9763880_wp, 4.2607350_wp, & & 3.2471250_wp, 2.5751450_wp, 2.1036730_wp, 1.7579590_wp, & & 1.4954520_wp, 1.0567390_wp, 0.7907280_wp, 0.4933050_wp, & & 0.3378040_wp, 0.1654770_wp, 0.0980990_wp / ! REF GaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 31) / 0.25583231781832_wp / data refh (3, 31) / -0.12791615890916_wp / data gffq (3, 31) / 0.04511416923234_wp / data gffh (3, 31) / -0.02255708461617_wp / data dftq (3, 31) / 0.23997400000000_wp / data dfth (3, 31) / -0.11998000000000_wp / data pbcq (3, 31) / 0.25583231781832_wp / data pbch (3, 31) / -0.12791615890916_wp / data clsq (3, 31) / 0.04511416923234_wp / data clsh (3, 31) / -0.02255708461617_wp / data hcount (3, 31) / 2.00000000000000_wp / data ascale (3, 31) / 1.00000000000000_wp / data refcovcn(3, 31) / 1.78721228422408_wp / data refcn (3, 31) / 1.93153571165990_wp / data refsys (3, 31) / 1 / data alphaiw(:,3, 31) / & & 40.6953470_wp, 38.6598060_wp, 34.9271010_wp, 27.0292080_wp, & & 20.5104160_wp, 15.7311360_wp, 12.3171900_wp, 9.8626390_wp, & & 8.0655210_wp, 6.7210170_wp, 5.6931530_wp, 4.8912630_wp, & & 3.7391050_wp, 2.9659310_wp, 2.4200560_wp, 2.0186870_wp, & & 1.7137410_wp, 1.2049770_wp, 0.8979620_wp, 0.5570650_wp, & & 0.3801550_wp, 0.1853670_wp, 0.1096290_wp / data refn(31) / 3 / ! REF Ge - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 32) / -0.00000000000001_wp / data refh (1, 32) / 0.00000000000000_wp / data gffq (1, 32) / 0.00000000000000_wp / data gffh (1, 32) / 0.00000000000000_wp / data dftq (1, 32) / -0.00000000000001_wp / data dfth (1, 32) / 0.00000000000000_wp / data pbcq (1, 32) / -0.00000000000001_wp / data pbch (1, 32) / 0.00000000000000_wp / data clsq (1, 32) / 0.00000000000000_wp / data clsh (1, 32) / 0.00000000000000_wp / data hcount (1, 32) / 0.00000000000000_wp / data ascale (1, 32) / 1.00000000000000_wp / data refcovcn(1, 32) / 0.00000000000000_wp / data refcn (1, 32) / 0.00000000000000_wp / data refsys (1, 32) / 1 / data alphaiw(:,1, 32) / & & 41.6184280_wp, 39.9833160_wp, 35.9872960_wp, 26.6103970_wp, & & 19.2286830_wp, 14.1743150_wp, 10.7638470_wp, 8.4179500_wp, & & 6.7587960_wp, 5.5514820_wp, 4.6493180_wp, 3.9588270_wp, & & 2.9887560_wp, 2.3535080_wp, 1.9131390_wp, 1.5937360_wp, & & 1.3534810_wp, 0.9566170_wp, 0.7184900_wp, 0.4529630_wp, & & 0.3132500_wp, 0.1561230_wp, 0.0935260_wp / ! REF GeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 32) / 0.15565415588149_wp / data refh (2, 32) / -0.15565415588148_wp / data gffq (2, 32) / 0.00938786608492_wp / data gffh (2, 32) / -0.00938786608492_wp / data dftq (2, 32) / 0.11484500000000_wp / data dfth (2, 32) / -0.11484500000000_wp / data pbcq (2, 32) / 0.15565415588149_wp / data pbch (2, 32) / -0.15565415588148_wp / data clsq (2, 32) / 0.00938786608492_wp / data clsh (2, 32) / -0.00938786608492_wp / data hcount (2, 32) / 1.00000000000000_wp / data ascale (2, 32) / 1.00000000000000_wp / data refcovcn(2, 32) / 0.89941149965103_wp / data refcn (2, 32) / 0.94335166609313_wp / data refsys (2, 32) / 1 / data alphaiw(:,2, 32) / & & 40.4520440_wp, 39.0264160_wp, 35.5809840_wp, 27.3666530_wp, & & 20.5342330_wp, 15.5791490_wp, 12.0769830_wp, 9.5821540_wp, & & 7.7708270_wp, 6.4264770_wp, 5.4066710_wp, 4.6170600_wp, & & 3.4943900_wp, 2.7511970_wp, 2.2328710_wp, 1.8558220_wp, & & 1.5719620_wp, 1.1037790_wp, 0.8243160_wp, 0.5154070_wp, & & 0.3545620_wp, 0.1754620_wp, 0.1047250_wp / ! REF GeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 32) / 0.19489066026694_wp / data refh (3, 32) / -0.09744533013347_wp / data gffq (3, 32) / -0.00592798448224_wp / data gffh (3, 32) / 0.00296399224112_wp / data dftq (3, 32) / 0.06815900000000_wp / data dfth (3, 32) / -0.03407600000000_wp / data pbcq (3, 32) / 0.19489066026694_wp / data pbch (3, 32) / -0.09744533013347_wp / data clsq (3, 32) / -0.00592798448224_wp / data clsh (3, 32) / 0.00296399224112_wp / data hcount (3, 32) / 2.00000000000000_wp / data ascale (3, 32) / 1.00000000000000_wp / data refcovcn(3, 32) / 1.85525243419195_wp / data refcn (3, 32) / 1.94465170362984_wp / data refsys (3, 32) / 1 / data alphaiw(:,3, 32) / & & 40.4418220_wp, 39.2545360_wp, 36.2478860_wp, 28.6222220_wp, & & 21.9792320_wp, 16.9925560_wp, 13.3626540_wp, 10.7138950_wp, & & 8.7539710_wp, 7.2776830_wp, 6.1448790_wp, 5.2599430_wp, & & 3.9900180_wp, 3.1421830_wp, 2.5480020_wp, 2.1146930_wp, & & 1.7881720_wp, 1.2499950_wp, 0.9298180_wp, 0.5780120_wp, & & 0.3961690_wp, 0.1950880_wp, 0.1161420_wp / ! REF GeH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 32) / 0.07796365954686_wp / data refh (4, 32) / -0.02598788651562_wp / data gffq (4, 32) / -0.03161585463110_wp / data gffh (4, 32) / 0.01053861821037_wp / data dftq (4, 32) / 0.15846000000000_wp / data dfth (4, 32) / -0.05282400000000_wp / data pbcq (4, 32) / 0.07796365954686_wp / data pbch (4, 32) / -0.02598788651562_wp / data clsq (4, 32) / -0.03161585463110_wp / data clsh (4, 32) / 0.01053861821037_wp / data hcount (4, 32) / 3.00000000000000_wp / data ascale (4, 32) / 1.00000000000000_wp / data refcovcn(4, 32) / 2.78448725734282_wp / data refcn (4, 32) / 2.91863046426809_wp / data refsys (4, 32) / 1 / data alphaiw(:,4, 32) / & & 37.6716300_wp, 36.8525860_wp, 34.6926590_wp, 28.6826580_wp, & & 22.8485090_wp, 18.1179570_wp, 14.4936950_wp, 11.7568160_wp, & & 9.6831810_wp, 8.0946770_wp, 6.8606380_wp, 5.8877070_wp, & & 4.4784020_wp, 3.5295510_wp, 2.8613170_wp, 2.3726930_wp, & & 2.0040290_wp, 1.3963730_wp, 1.0356150_wp, 0.6409590_wp, & & 0.4381220_wp, 0.2150380_wp, 0.1278320_wp / ! REF GeH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 32) / 0.08330185602026_wp / data refh (5, 32) / -0.02082546400506_wp / data gffq (5, 32) / -0.06445558548675_wp / data gffh (5, 32) / 0.01611389637169_wp / data dftq (5, 32) / 0.22355800000000_wp / data dfth (5, 32) / -0.05588500000000_wp / data pbcq (5, 32) / 0.08330185602026_wp / data pbch (5, 32) / -0.02082546400506_wp / data clsq (5, 32) / -0.06445558548675_wp / data clsh (5, 32) / 0.01611389637169_wp / data hcount (5, 32) / 4.00000000000000_wp / data ascale (5, 32) / 1.00000000000000_wp / data refcovcn(5, 32) / 3.71823460680579_wp / data refcn (5, 32) / 3.89724939850564_wp / data refsys (5, 32) / 1 / data alphaiw(:,5, 32) / & & 34.9443880_wp, 34.4589550_wp, 33.0932300_wp, 28.6849650_wp, & & 23.6815050_wp, 19.2193090_wp, 15.6074480_wp, 12.7869910_wp, & & 10.6029230_wp, 8.9045950_wp, 7.5710690_wp, 6.5114240_wp, & & 4.9643950_wp, 3.9154690_wp, 3.1737400_wp, 2.6301480_wp, & & 2.2195640_wp, 1.5427250_wp, 1.1415220_wp, 0.7041370_wp, & & 0.4803530_wp, 0.2352710_wp, 0.1397600_wp / data refn(32) / 5 / ! REF As - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 33) / 0.00000000000000_wp / data refh (1, 33) / 0.00000000000000_wp / data gffq (1, 33) / 0.00000000000000_wp / data gffh (1, 33) / 0.00000000000000_wp / data dftq (1, 33) / 0.00000000000000_wp / data dfth (1, 33) / 0.00000000000000_wp / data pbcq (1, 33) / 0.00000000000000_wp / data pbch (1, 33) / 0.00000000000000_wp / data clsq (1, 33) / 0.00000000000000_wp / data clsh (1, 33) / 0.00000000000000_wp / data hcount (1, 33) / 0.00000000000000_wp / data ascale (1, 33) / 1.00000000000000_wp / data refcovcn(1, 33) / 0.00000000000000_wp / data refcn (1, 33) / 0.00000000000000_wp / data refsys (1, 33) / 1 / data alphaiw(:,1, 33) / & & 30.9622720_wp, 30.2682480_wp, 28.4117290_wp, 23.1419060_wp, & & 18.0459760_wp, 14.0238200_wp, 11.0354630_wp, 8.8374630_wp, & & 7.2065030_wp, 5.9774600_wp, 5.0352070_wp, 4.3004040_wp, & & 3.2496190_wp, 2.5521200_wp, 2.0662400_wp, 1.7139300_wp, & & 1.4497910_wp, 1.0172000_wp, 0.7612360_wp, 0.4798100_wp, & & 0.3329600_wp, 0.1673800_wp, 0.1007870_wp / ! REF AsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 33) / 0.05341421485122_wp / data refh (2, 33) / -0.05341421485122_wp / data gffq (2, 33) / -0.09954248086481_wp / data gffh (2, 33) / 0.09954248086481_wp / data dftq (2, 33) / 0.03562600000000_wp / data dfth (2, 33) / -0.03562800000000_wp / data pbcq (2, 33) / 0.05341421485122_wp / data pbch (2, 33) / -0.05341421485122_wp / data clsq (2, 33) / -0.09954248086481_wp / data clsh (2, 33) / 0.09954248086481_wp / data hcount (2, 33) / 1.00000000000000_wp / data ascale (2, 33) / 1.00000000000000_wp / data refcovcn(2, 33) / 0.96810324138508_wp / data refcn (2, 33) / 0.98892125897221_wp / data refsys (2, 33) / 1 / data alphaiw(:,2, 33) / & & 32.9857230_wp, 32.2738720_wp, 30.3903080_wp, 25.0725470_wp, & & 19.8545550_wp, 15.6403290_wp, 12.4395230_wp, 10.0416420_wp, & & 8.2363030_wp, 6.8602630_wp, 5.7958010_wp, 4.9597520_wp, & & 3.7548970_wp, 2.9491190_wp, 2.3851990_wp, 1.9752150_wp, & & 1.6674560_wp, 1.1635310_wp, 0.8662610_wp, 0.5416150_wp, & & 0.3738430_wp, 0.1866530_wp, 0.1120540_wp / ! REF AsH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 33) / 0.08123466402805_wp / data refh (3, 33) / -0.04061733201402_wp / data gffq (3, 33) / -0.11896736577051_wp / data gffh (3, 33) / 0.05948368288525_wp / data dftq (3, 33) / 0.05560200000000_wp / data dfth (3, 33) / -0.02779700000000_wp / data pbcq (3, 33) / 0.08123466402805_wp / data pbch (3, 33) / -0.04061733201402_wp / data clsq (3, 33) / -0.11896736577051_wp / data clsh (3, 33) / 0.05948368288525_wp / data hcount (3, 33) / 2.00000000000000_wp / data ascale (3, 33) / 1.00000000000000_wp / data refcovcn(3, 33) / 1.93762986034873_wp / data refcn (3, 33) / 1.97932099000612_wp / data refsys (3, 33) / 1 / data alphaiw(:,3, 33) / & & 34.5403260_wp, 33.8506380_wp, 32.0374310_wp, 26.8393630_wp, & & 21.5730010_wp, 17.1996430_wp, 13.8049410_wp, 11.2190870_wp, & & 9.2473150_wp, 7.7296440_wp, 6.5466390_wp, 5.6118890_wp, & & 4.2560500_wp, 3.3436390_wp, 2.7026150_wp, 2.2355180_wp, & & 1.8844910_wp, 1.3096800_wp, 0.9712870_wp, 0.6035540_wp, & & 0.4148920_wp, 0.2060850_wp, 0.1234480_wp / ! REF AsH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 33) / 0.09121599779474_wp / data refh (4, 33) / -0.03040533259825_wp / data gffq (4, 33) / -0.10225384717106_wp / data gffh (4, 33) / 0.03408461572369_wp / data dftq (4, 33) / 0.06023400000000_wp / data dfth (4, 33) / -0.02007466666667_wp / data pbcq (4, 33) / 0.09121599779474_wp / data pbch (4, 33) / -0.03040533259825_wp / data clsq (4, 33) / -0.10225384717106_wp / data clsh (4, 33) / 0.03408461572369_wp / data hcount (4, 33) / 3.00000000000000_wp / data ascale (4, 33) / 1.00000000000000_wp / data refcovcn(4, 33) / 2.90829444959119_wp / data refcn (4, 33) / 2.97091083178345_wp / data refsys (4, 33) / 1 / data alphaiw(:,4, 33) / & & 35.5626970_wp, 34.9738250_wp, 33.3553240_wp, 28.4265670_wp, & & 23.1867600_wp, 18.6947170_wp, 15.1290090_wp, 12.3689250_wp, & & 10.2393320_wp, 8.5855950_wp, 7.2877370_wp, 6.2567940_wp, & & 4.7529590_wp, 3.7354930_wp, 3.0182630_wp, 2.4945970_wp, & & 2.1006490_wp, 1.4553950_wp, 1.0760650_wp, 0.6653780_wp, & & 0.4558740_wp, 0.2254990_wp, 0.1348450_wp / data refn(33) / 4 / ! REF Se - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 34) / 0.00000000000001_wp / data refh (1, 34) / 0.00000000000000_wp / data gffq (1, 34) / 0.00000000000000_wp / data gffh (1, 34) / 0.00000000000000_wp / data dftq (1, 34) / 0.00000000000001_wp / data dfth (1, 34) / 0.00000000000000_wp / data pbcq (1, 34) / 0.00000000000001_wp / data pbch (1, 34) / 0.00000000000000_wp / data clsq (1, 34) / 0.00000000000000_wp / data clsh (1, 34) / 0.00000000000000_wp / data hcount (1, 34) / 0.00000000000000_wp / data ascale (1, 34) / 1.00000000000000_wp / data refcovcn(1, 34) / 0.00000000000000_wp / data refcn (1, 34) / 0.00000000000000_wp / data refsys (1, 34) / 1 / data alphaiw(:,1, 34) / & & 25.7234860_wp, 25.2967560_wp, 24.1266960_wp, 20.5754680_wp, & & 16.8021780_wp, 13.5652820_wp, 10.9952140_wp, 9.0046390_wp, & & 7.4667080_wp, 6.2701390_wp, 5.3290860_wp, 4.5800740_wp, & & 3.4849480_wp, 2.7424650_wp, 2.2186000_wp, 1.8360660_wp, & & 1.5483750_wp, 1.0775180_wp, 0.8008720_wp, 0.5007840_wp, & & 0.3466260_wp, 0.1746160_wp, 0.1055700_wp / ! REF SeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 34) / -0.14680263633976_wp / data refh (2, 34) / 0.14680263633976_wp / data gffq (2, 34) / -0.12327157100582_wp / data gffh (2, 34) / 0.12327157100582_wp / data dftq (2, 34) / -0.03943200000000_wp / data dfth (2, 34) / 0.03943100000000_wp / data pbcq (2, 34) / -0.14680263633976_wp / data pbch (2, 34) / 0.14680263633976_wp / data clsq (2, 34) / -0.12327157100582_wp / data clsh (2, 34) / 0.12327157100582_wp / data hcount (2, 34) / 1.00000000000000_wp / data ascale (2, 34) / 1.00000000000000_wp / data refcovcn(2, 34) / 0.92195274896170_wp / data refcn (2, 34) / 0.99005644237283_wp / data refsys (2, 34) / 1 / data alphaiw(:,2, 34) / & & 28.5144970_wp, 28.0475240_wp, 26.7740720_wp, 22.9293920_wp, & & 18.8329680_wp, 15.2899050_wp, 12.4503800_wp, 10.2324530_wp, & & 8.5069500_wp, 7.1570530_wp, 6.0907950_wp, 5.2391750_wp, & & 3.9892260_wp, 3.1385090_wp, 2.5367660_wp, 2.0966900_wp, & & 1.7654690_wp, 1.2233860_wp, 0.9054680_wp, 0.5621910_wp, & & 0.3871530_wp, 0.1936670_wp, 0.1167080_wp / ! REF SeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 34) / -0.30550786355706_wp / data refh (3, 34) / 0.15275393177853_wp / data gffq (3, 34) / -0.17535803722366_wp / data gffh (3, 34) / 0.08767901861183_wp / data dftq (3, 34) / -0.08485500000000_wp / data dfth (3, 34) / 0.04243500000000_wp / data pbcq (3, 34) / -0.30550786355706_wp / data pbch (3, 34) / 0.15275393177853_wp / data clsq (3, 34) / -0.17535803722366_wp / data clsh (3, 34) / 0.08767901861183_wp / data hcount (3, 34) / 2.00000000000000_wp / data ascale (3, 34) / 1.00000000000000_wp / data refcovcn(3, 34) / 1.84493749809528_wp / data refcn (3, 34) / 1.98124719453101_wp / data refsys (3, 34) / 1 / data alphaiw(:,3, 34) / & & 30.9890680_wp, 30.5032140_wp, 29.1715810_wp, 25.1156940_wp, & & 20.7515920_wp, 16.9397500_wp, 13.8556780_wp, 11.4267060_wp, & & 9.5242290_wp, 8.0279190_wp, 6.8410310_wp, 5.8898910_wp, & & 4.4887500_wp, 3.5316780_wp, 2.8531070_wp, 2.3561140_wp, & & 1.9817540_wp, 1.3689360_wp, 1.0099510_wp, 0.6236450_wp, & & 0.4277790_wp, 0.2128400_wp, 0.1279540_wp / data refn(34) / 3 / ! REF Br - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 35) / 0.00000000000000_wp / data refh (1, 35) / 0.00000000000000_wp / data gffq (1, 35) / 0.00000000000000_wp / data gffh (1, 35) / 0.00000000000000_wp / data dftq (1, 35) / 0.00000000000000_wp / data dfth (1, 35) / 0.00000000000000_wp / data pbcq (1, 35) / 0.00000000000000_wp / data pbch (1, 35) / 0.00000000000000_wp / data clsq (1, 35) / 0.00000000000000_wp / data clsh (1, 35) / 0.00000000000000_wp / data hcount (1, 35) / 0.00000000000000_wp / data ascale (1, 35) / 1.00000000000000_wp / data refcovcn(1, 35) / 0.00000000000000_wp / data refcn (1, 35) / 0.00000000000000_wp / data refsys (1, 35) / 1 / data alphaiw(:,1, 35) / & & 20.8160780_wp, 20.5760200_wp, 19.8987130_wp, 17.6813900_wp, & & 15.0736970_wp, 12.6318500_wp, 10.5528970_wp, 8.8524810_wp, & & 7.4812900_wp, 6.3774160_wp, 5.4848940_wp, 4.7581530_wp, & & 3.6676360_wp, 2.9082370_wp, 2.3624100_wp, 1.9587510_wp, & & 1.6526030_wp, 1.1479460_wp, 0.8506710_wp, 0.5297310_wp, & & 0.3663790_wp, 0.1854320_wp, 0.1127450_wp / ! REF BrH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 35) / -0.26466311607527_wp / data refh (2, 35) / 0.26466311607527_wp / data gffq (2, 35) / -0.14490782122377_wp / data gffh (2, 35) / 0.14490782122377_wp / data dftq (2, 35) / -0.10565600000000_wp / data dfth (2, 35) / 0.10565500000000_wp / data pbcq (2, 35) / -0.26466311607527_wp / data pbch (2, 35) / 0.26466311607527_wp / data clsq (2, 35) / -0.14490782122377_wp / data clsh (2, 35) / 0.14490782122377_wp / data hcount (2, 35) / 1.00000000000000_wp / data ascale (2, 35) / 1.00000000000000_wp / data refcovcn(2, 35) / 0.87141367228098_wp / data refcn (2, 35) / 0.99735391054501_wp / data refsys (2, 35) / 1 / data alphaiw(:,2, 35) / & & 23.7818040_wp, 23.5043600_wp, 22.7232600_wp, 20.1781530_wp, & & 17.1975750_wp, 14.4112140_wp, 12.0390110_wp, 10.0975330_wp, & & 8.5309690_wp, 7.2693050_wp, 6.2490260_wp, 5.4182350_wp, & & 4.1716820_wp, 3.3037540_wp, 2.6800190_wp, 2.2188460_wp, & & 1.8691920_wp, 1.2933190_wp, 0.9547540_wp, 0.5906060_wp, & & 0.4063970_wp, 0.2041110_wp, 0.1236350_wp / data refn(35) / 2 / ! REF Kr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 36) / -0.00000000000000_wp / data refh (1, 36) / 0.00000000000000_wp / data gffq (1, 36) / 0.00000000000000_wp / data gffh (1, 36) / 0.00000000000000_wp / data dftq (1, 36) / -0.00000000000000_wp / data dfth (1, 36) / 0.00000000000000_wp / data pbcq (1, 36) / -0.00000000000000_wp / data pbch (1, 36) / 0.00000000000000_wp / data clsq (1, 36) / 0.00000000000000_wp / data clsh (1, 36) / 0.00000000000000_wp / data hcount (1, 36) / 0.00000000000000_wp / data ascale (1, 36) / 1.00000000000000_wp / data refcovcn(1, 36) / 0.00000000000000_wp / data refcn (1, 36) / 0.00000000000000_wp / data refsys (1, 36) / 1 / data alphaiw(:,1, 36) / & & 16.8771250_wp, 16.7404080_wp, 16.3473440_wp, 14.9868570_wp, & & 13.2465280_wp, 11.4802080_wp, 9.8697990_wp, 8.4773240_wp, & & 7.3035050_wp, 6.3243740_wp, 5.5096050_wp, 4.8302660_wp, & & 3.7825130_wp, 3.0313660_wp, 2.4797800_wp, 2.0653280_wp, & & 1.7472760_wp, 1.2164410_wp, 0.9007200_wp, 0.5591630_wp, & & 0.3861250_wp, 0.1959080_wp, 0.1197080_wp / data refn(36) / 1 / ! REF Rb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 37) / -0.00000000000000_wp / data refh (1, 37) / 0.00000000000000_wp / data gffq (1, 37) / 0.00000000000000_wp / data gffh (1, 37) / 0.00000000000000_wp / data dftq (1, 37) / -0.00000000000000_wp / data dfth (1, 37) / 0.00000000000000_wp / data pbcq (1, 37) / -0.00000000000000_wp / data pbch (1, 37) / 0.00000000000000_wp / data clsq (1, 37) / 0.00000000000000_wp / data clsh (1, 37) / 0.00000000000000_wp / data hcount (1, 37) / 0.00000000000000_wp / data ascale (1, 37) / 1.00000000000000_wp / data refcovcn(1, 37) / 0.00000000000000_wp / data refcn (1, 37) / 0.00000000000000_wp / data refsys (1, 37) / 1 / data alphaiw(:,1, 37) / & & 410.1570650_wp, 214.3629420_wp, 92.2189500_wp, 33.0762760_wp, & & 19.1702550_wp, 13.6453490_wp, 10.6953320_wp, 8.8115010_wp, & & 7.4699530_wp, 6.4487380_wp, 5.6381240_wp, 4.9766630_wp, & & 3.9619960_wp, 3.2244460_wp, 2.6697510_wp, 2.2421050_wp, & & 1.9059170_wp, 1.3262900_wp, 0.9698860_wp, 0.5775830_wp, & & 0.3804570_wp, 0.1743570_wp, 0.0992380_wp / ! REF RbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 37) / 0.38168923853998_wp / data refh (2, 37) / -0.38168923853998_wp / data gffq (2, 37) / 0.44852683448077_wp / data gffh (2, 37) / -0.44852683448077_wp / data dftq (2, 37) / 0.43412900000000_wp / data dfth (2, 37) / -0.43413500000000_wp / data pbcq (2, 37) / 0.38168923853998_wp / data pbch (2, 37) / -0.38168923853998_wp / data clsq (2, 37) / 0.44852683448077_wp / data clsh (2, 37) / -0.44852683448077_wp / data hcount (2, 37) / 1.00000000000000_wp / data ascale (2, 37) / 1.00000000000000_wp / data refcovcn(2, 37) / 0.77155167960451_wp / data refcn (2, 37) / 0.97383869672670_wp / data refsys (2, 37) / 1 / data alphaiw(:,2, 37) / & & 62.1046880_wp, 55.3737420_wp, 43.5682870_wp, 27.4983580_wp, & & 19.5497690_wp, 15.0663500_wp, 12.1785660_wp, 10.1413920_wp, & & 8.6158260_wp, 7.4268580_wp, 6.4740940_wp, 5.6949060_wp, & & 4.5031460_wp, 3.6435490_wp, 3.0024770_wp, 2.5119750_wp, & & 2.1288570_wp, 1.4737190_wp, 1.0743370_wp, 0.6377080_wp, & & 0.4194260_wp, 0.1919380_wp, 0.1091900_wp / ! REF Rb4Cl4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 37) / 0.61945426066521_wp / data refh (3, 37) / -0.61945426066521_wp / data gffq (3, 37) / 0.56600000000000_wp / data gffh (3, 37) / -0.56600000000000_wp / data dftq (3, 37) / 0.61945426066521_wp / data dfth (3, 37) / -0.61945426066521_wp / data pbcq (3, 37) / 0.41600000000000_wp / data pbch (3, 37) / -0.41600000000000_wp / data clsq (3, 37) / 0.41600000000000_wp / data clsh (3, 37) / -0.41600000000000_wp / data hcount (3, 37) / 4.00000000000000_wp / data ascale (3, 37) / 0.25000000000000_wp / data refcovcn(3, 37) / 12.39000000000000_wp / data refcn (3, 37) / 14.53800000000000_wp / data refsys (3, 37) / 17 / data alphaiw(:,3, 37) / & & 126.6310029_wp, 125.1559058_wp, 121.0742788_wp, 108.3482901_wp, & & 94.1247762_wp, 81.0337905_wp, 69.7439741_wp, 60.2269348_wp, & & 52.2628997_wp, 45.6040488_wp, 40.0235464_wp, 35.3278801_wp, & & 27.9808202_wp, 22.6114560_wp, 18.5992009_wp, 15.5379934_wp, & & 13.1579386_wp, 9.1200087_wp, 6.6812408_wp, 4.0309298_wp, & & 2.7053916_wp, 1.3052810_wp, 0.7781749_wp / data refn(37) / 3 / ! REF Sr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 38) / -0.00000000000000_wp / data refh (1, 38) / 0.00000000000000_wp / data gffq (1, 38) / 0.00000000000000_wp / data gffh (1, 38) / 0.00000000000000_wp / data dftq (1, 38) / -0.00000000000000_wp / data dfth (1, 38) / 0.00000000000000_wp / data pbcq (1, 38) / -0.00000000000000_wp / data pbch (1, 38) / 0.00000000000000_wp / data clsq (1, 38) / 0.00000000000000_wp / data clsh (1, 38) / 0.00000000000000_wp / data hcount (1, 38) / 0.00000000000000_wp / data ascale (1, 38) / 1.00000000000000_wp / data refcovcn(1, 38) / 0.00000000000000_wp / data refcn (1, 38) / 0.00000000000000_wp / data refsys (1, 38) / 1 / data alphaiw(:,1, 38) / & & 207.0959830_wp, 167.4062640_wp, 107.5395190_wp, 46.8864590_wp, & & 26.2027860_wp, 17.4151700_wp, 12.8603380_wp, 10.1317340_wp, & & 8.3169810_wp, 7.0156000_wp, 6.0305450_wp, 5.2554110_wp, & & 4.1095420_wp, 3.3041900_wp, 2.7115560_wp, 2.2617260_wp, & & 1.9123040_wp, 1.3185610_wp, 0.9589950_wp, 0.5679990_wp, & & 0.3733060_wp, 0.1708320_wp, 0.0972390_wp / ! REF SrH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 38) / 0.35645143561998_wp / data refh (2, 38) / -0.35645143561998_wp / data gffq (2, 38) / 0.42643340166796_wp / data gffh (2, 38) / -0.42643340166796_wp / data dftq (2, 38) / 0.33280500000000_wp / data dfth (2, 38) / -0.33280600000000_wp / data pbcq (2, 38) / 0.35645143561998_wp / data pbch (2, 38) / -0.35645143561998_wp / data clsq (2, 38) / 0.42643340166796_wp / data clsh (2, 38) / -0.42643340166796_wp / data hcount (2, 38) / 1.00000000000000_wp / data ascale (2, 38) / 1.00000000000000_wp / data refcovcn(2, 38) / 0.79294768050705_wp / data refcn (2, 38) / 0.98009983712321_wp / data refsys (2, 38) / 1 / data alphaiw(:,2, 38) / & & 203.7569620_wp, 136.2520380_wp, 79.3342830_wp, 39.0709150_wp, & & 24.8495540_wp, 17.8598820_wp, 13.7760240_wp, 11.1115300_wp, & & 9.2347870_wp, 7.8382880_wp, 6.7567000_wp, 5.8938450_wp, & & 4.6058940_wp, 3.6968050_wp, 3.0281860_wp, 2.5217330_wp, & & 2.1292640_wp, 1.4647060_wp, 1.0638290_wp, 0.6292740_wp, & & 0.4133770_wp, 0.1891240_wp, 0.1076560_wp / ! REF SrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 38) / 0.49180081018397_wp / data refh (3, 38) / -0.24590040509199_wp / data gffq (3, 38) / 0.64902814271780_wp / data gffh (3, 38) / -0.32451407135890_wp / data dftq (3, 38) / 0.72209300000000_wp / data dfth (3, 38) / -0.36105100000000_wp / data pbcq (3, 38) / 0.49180081018397_wp / data pbch (3, 38) / -0.24590040509199_wp / data clsq (3, 38) / 0.64902814271780_wp / data clsh (3, 38) / -0.32451407135890_wp / data hcount (3, 38) / 2.00000000000000_wp / data ascale (3, 38) / 1.00000000000000_wp / data refcovcn(3, 38) / 1.54805734413866_wp / data refcn (3, 38) / 1.91434965086468_wp / data refsys (3, 38) / 1 / data alphaiw(:,3, 38) / & & 56.7366690_wp, 53.8312150_wp, 47.2695200_wp, 33.9461020_wp, & & 24.8182410_wp, 18.9521460_wp, 15.0374310_wp, 12.2916810_wp, & & 10.2772390_wp, 8.7433090_wp, 7.5399850_wp, 6.5735100_wp, & & 5.1255840_wp, 4.1035260_wp, 3.3535750_wp, 2.7871740_wp, & & 2.3494990_wp, 1.6113550_wp, 1.1681150_wp, 0.6895060_wp, & & 0.4524650_wp, 0.2067690_wp, 0.1176430_wp / ! REF Sr4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 38) / 0.58944749671323 / data refh (4, 38) / -0.58944749671323 / data gffq (4, 38) / 0.84300000000000 / data gffh (4, 38) / -0.84300000000000 / data dftq (4, 38) / 0.58944749671323 / data dfth (4, 38) / -0.58944749671323 / data pbcq (4, 38) / 0.51400000000000 / data pbch (4, 38) / -0.51400000000000 / data clsq (4, 38) / 0.51400000000000 / data clsh (4, 38) / -0.51400000000000 / data hcount (4, 38) / 4.00000000000000 / data ascale (4, 38) / 0.25000000000000 / data refcovcn(4, 38) / 15.12100000000000 / data refcn (4, 38) / 18.12500000000000 / data refsys (4, 38) / 9 / data alphaiw(:,4, 38) / & & 116.4505849_wp, 114.1968844_wp, 108.2963555_wp, 92.1203844_wp, & & 76.7209726_wp, 64.3033634_wp, 54.5977463_wp, 46.9458079_wp, & & 40.8022639_wp, 35.7806868_wp, 31.6136150_wp, 28.1128216_wp, & & 22.5997820_wp, 18.5077567_wp, 15.3957648_wp, 12.9813495_wp, & & 11.0757782_wp, 7.7757352_wp, 5.7345816_wp, 3.4676638_wp, & & 2.3132969_wp, 1.0842547_wp, 0.6262415_wp / data refn(38) / 4 / ! REF Y - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 39) / -0.00000000016424_wp / data refh (1, 39) / 0.00000000000000_wp / data gffq (1, 39) / 0.00000000000000_wp / data gffh (1, 39) / 0.00000000000000_wp / data dftq (1, 39) / -0.00000000016424_wp / data dfth (1, 39) / 0.00000000000000_wp / data pbcq (1, 39) / -0.00000000016424_wp / data pbch (1, 39) / 0.00000000000000_wp / data clsq (1, 39) / 0.00000000000000_wp / data clsh (1, 39) / 0.00000000000000_wp / data hcount (1, 39) / 0.00000000000000_wp / data ascale (1, 39) / 1.00000000000000_wp / data refcovcn(1, 39) / 0.00000000000000_wp / data refcn (1, 39) / 0.00000000000000_wp / data refsys (1, 39) / 1 / data alphaiw(:,1, 39) / & & 156.5816530_wp, 133.4096570_wp, 94.6810390_wp, 47.1887390_wp, & & 27.8621270_wp, 18.8348770_wp, 13.9092620_wp, 10.8900460_wp, & & 8.8730220_wp, 7.4352670_wp, 6.3585500_wp, 5.5211390_wp, & & 4.3014730_wp, 3.4566600_wp, 2.8399260_wp, 2.3734080_wp, & & 2.0112610_wp, 1.3945770_wp, 1.0190510_wp, 0.6075350_wp, & & 0.4008910_wp, 0.1843540_wp, 0.1051420_wp / ! REF YH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 39) / 0.24428414680300_wp / data refh (2, 39) / -0.12214207340151_wp / data gffq (2, 39) / 0.57618546114280_wp / data gffh (2, 39) / -0.28809273057140_wp / data dftq (2, 39) / 0.52663000000000_wp / data dfth (2, 39) / -0.26330900000000_wp / data pbcq (2, 39) / 0.24428414680300_wp / data pbch (2, 39) / -0.12214207340151_wp / data clsq (2, 39) / 0.57618546114280_wp / data clsh (2, 39) / -0.28809273057140_wp / data hcount (2, 39) / 2.00000000000000_wp / data ascale (2, 39) / 1.00000000000000_wp / data refcovcn(2, 39) / 1.61670701598223_wp / data refcn (2, 39) / 1.91534612543569_wp / data refsys (2, 39) / 1 / data alphaiw(:,2, 39) / & & 126.8052320_wp, 88.7747170_wp, 64.1464690_wp, 40.2998810_wp, & & 28.2499780_wp, 21.0643660_wp, 16.4186290_wp, 13.2334170_wp, & & 10.9441490_wp, 9.2339520_wp, 7.9151340_wp, 6.8713270_wp, & & 5.3330370_wp, 4.2636390_wp, 3.4855460_wp, 2.9002550_wp, & & 2.4485960_wp, 1.6861640_wp, 1.2266060_wp, 0.7275190_wp, & & 0.4787640_wp, 0.2194880_wp, 0.1250190_wp / ! REF YH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 39) / 0.57366289721017_wp / data refh (3, 39) / -0.19122096573671_wp / data gffq (3, 39) / 0.72312847632101_wp / data gffh (3, 39) / -0.24104282544034_wp / data dftq (3, 39) / 0.82670000000000_wp / data dfth (3, 39) / -0.27556766666667_wp / data pbcq (3, 39) / 0.57366289721017_wp / data pbch (3, 39) / -0.19122096573671_wp / data clsq (3, 39) / 0.72312847632101_wp / data clsh (3, 39) / -0.24104282544034_wp / data hcount (3, 39) / 3.00000000000000_wp / data ascale (3, 39) / 1.00000000000000_wp / data refcovcn(3, 39) / 2.43996146811665_wp / data refcn (3, 39) / 2.89028721234797_wp / data refsys (3, 39) / 1 / data alphaiw(:,3, 39) / & & 51.9455750_wp, 50.4162010_wp, 46.5373240_wp, 36.6790590_wp, & & 28.1986330_wp, 21.9785510_wp, 17.5295770_wp, 14.3039920_wp, & & 11.9077650_wp, 10.0810740_wp, 8.6547010_wp, 7.5170970_wp, & & 5.8310100_wp, 4.6555680_wp, 3.8004240_wp, 3.1579800_wp, & & 2.6630160_wp, 1.8296590_wp, 1.3289880_wp, 0.7868860_wp, & & 0.5173750_wp, 0.2369610_wp, 0.1349160_wp / data refn(39) / 3 / ! REF Zr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 40) / -0.00000000032846_wp / data refh (1, 40) / 0.00000000000000_wp / data gffq (1, 40) / 0.00000000000000_wp / data gffh (1, 40) / 0.00000000000000_wp / data dftq (1, 40) / -0.00000000032846_wp / data dfth (1, 40) / 0.00000000000000_wp / data pbcq (1, 40) / -0.00000000032846_wp / data pbch (1, 40) / 0.00000000000000_wp / data clsq (1, 40) / 0.00000000000000_wp / data clsh (1, 40) / 0.00000000000000_wp / data hcount (1, 40) / 0.00000000000000_wp / data ascale (1, 40) / 1.00000000000000_wp / data refcovcn(1, 40) / 0.00000000000000_wp / data refcn (1, 40) / 0.00000000000000_wp / data refsys (1, 40) / 1 / data alphaiw(:,1, 40) / & & 129.1649250_wp, 112.9115260_wp, 84.2744150_wp, 45.2123570_wp, & & 27.6899320_wp, 19.0856380_wp, 14.2390790_wp, 11.2024000_wp, & & 9.1447760_wp, 7.6666660_wp, 6.5563690_wp, 5.6928180_wp, & & 4.4382110_wp, 3.5726300_wp, 2.9422010_wp, 2.4654780_wp, & & 2.0949780_wp, 1.4616900_wp, 1.0734540_wp, 0.6444360_wp, & & 0.4270850_wp, 0.1974770_wp, 0.1128890_wp / ! REF ZrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 40) / 0.23434724050528_wp / data refh (2, 40) / -0.11717362032611_wp / data gffq (2, 40) / 0.34661262612707_wp / data gffh (2, 40) / -0.17330631306353_wp / data dftq (2, 40) / 0.47058500000000_wp / data dfth (2, 40) / -0.23528100000000_wp / data pbcq (2, 40) / 0.23434724050528_wp / data pbch (2, 40) / -0.11717362032611_wp / data clsq (2, 40) / 0.34661262612707_wp / data clsh (2, 40) / -0.17330631306353_wp / data hcount (2, 40) / 2.00000000000000_wp / data ascale (2, 40) / 1.00000000000000_wp / data refcovcn(2, 40) / 1.66263906536582_wp / data refcn (2, 40) / 1.93553367207877_wp / data refsys (2, 40) / 1 / data alphaiw(:,2, 40) / & & 59.5329360_wp, 59.0731440_wp, 49.3004260_wp, 35.6901590_wp, & & 26.5930640_wp, 20.4777520_wp, 16.2621680_wp, 13.2552040_wp, & & 11.0380980_wp, 9.3543390_wp, 8.0423850_wp, 6.9973630_wp, & & 5.4495930_wp, 4.3698600_wp, 3.5825450_wp, 2.9890610_wp, & & 2.5300090_wp, 1.7518420_wp, 1.2798730_wp, 0.7635970_wp, & & 0.5043350_wp, 0.2322730_wp, 0.1325630_wp / ! REF ZrH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 40) / 1.20638669472971_wp / data refh (3, 40) / -0.30159667368243_wp / data gffq (3, 40) / 0.56547785565182_wp / data gffh (3, 40) / -0.14136946391296_wp / data dftq (3, 40) / 0.76303600000000_wp / data dfth (3, 40) / -0.19075400000000_wp / data pbcq (3, 40) / 1.20638669472971_wp / data pbch (3, 40) / -0.30159667368243_wp / data clsq (3, 40) / 0.56547785565182_wp / data clsh (3, 40) / -0.14136946391296_wp / data hcount (3, 40) / 4.00000000000000_wp / data ascale (3, 40) / 1.00000000000000_wp / data refcovcn(3, 40) / 3.35991209283567_wp / data refcn (3, 40) / 3.91060485457820_wp / data refsys (3, 40) / 1 / data alphaiw(:,3, 40) / & & 53.7033680_wp, 52.3694770_wp, 48.8771380_wp, 39.4788990_wp, & & 30.9424830_wp, 24.4286920_wp, 19.6266710_wp, 16.0687640_wp, & & 13.3881100_wp, 11.3281120_wp, 9.7137520_wp, 8.4253900_wp, & & 6.5198670_wp, 5.1977820_wp, 4.2403830_wp, 3.5235900_wp, & & 2.9725540_wp, 2.0460840_wp, 1.4892320_wp, 0.8847240_wp, & & 0.5830200_wp, 0.2678100_wp, 0.1526730_wp / ! REF ZrF4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 40) / 1.59446204953052_wp / data refh (4, 40) / -0.39900000000000_wp / data gffq (4, 40) / 1.59446204953052_wp / data gffh (4, 40) / -0.39900000000000_wp / data dftq (4, 40) / 1.59446204953052_wp / data dfth (4, 40) / -0.39900000000000_wp / data pbcq (4, 40) / 0.94300000000000_wp / data pbch (4, 40) / -0.23575000000000_wp / data clsq (4, 40) / 0.94300000000000_wp / data clsh (4, 40) / -0.23575000000000_wp / data hcount (4, 40) / 4.00000000000000_wp / data ascale (4, 40) / 1.00000000000000_wp / data refcovcn(4, 40) / 6.09300000000000_wp / data refcn (4, 40) / 9.43900000000000_wp / data refsys (4, 40) / 11 / data alphaiw(:,4, 40) / & & 33.6465243_wp, 33.4038388_wp, 32.7056564_wp, 30.2880677_wp, & & 27.2060499_wp, 24.0984692_wp, 21.2765610_wp, 18.8296599_wp, & & 16.7447048_wp, 14.9743210_wp, 13.4663529_wp, 12.1742122_wp, & & 10.0904600_wp, 8.4969686_wp, 7.2491379_wp, 6.2526961_wp, & & 5.4441107_wp, 3.9836870_wp, 3.0306974_wp, 1.9121250_wp, & & 1.3109813_wp, 0.6388831_wp, 0.3766424_wp / data refn(40) / 4 / ! REF Nb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 41) / -0.00000000016530_wp / data refh (1, 41) / 0.00000000000000_wp / data gffq (1, 41) / 0.00000000000000_wp / data gffh (1, 41) / 0.00000000000000_wp / data dftq (1, 41) / -0.00000000016530_wp / data dfth (1, 41) / 0.00000000000000_wp / data pbcq (1, 41) / -0.00000000016530_wp / data pbch (1, 41) / 0.00000000000000_wp / data clsq (1, 41) / 0.00000000000000_wp / data clsh (1, 41) / 0.00000000000000_wp / data hcount (1, 41) / 0.00000000000000_wp / data ascale (1, 41) / 1.00000000000000_wp / data refcovcn(1, 41) / 0.00000000000000_wp / data refcn (1, 41) / 0.00000000000000_wp / data refsys (1, 41) / 1 / data alphaiw(:,1, 41) / & & 112.5868220_wp, 98.9946210_wp, 75.5219100_wp, 42.5430350_wp, & & 26.8101620_wp, 18.7904950_wp, 14.1713590_wp, 11.2319370_wp, & & 9.2165940_wp, 7.7556700_wp, 6.6508620_wp, 5.7874800_wp, & & 4.5279270_wp, 3.6564020_wp, 3.0206270_wp, 2.5390860_wp, & & 2.1640690_wp, 1.5202440_wp, 1.1226240_wp, 0.6790940_wp, & & 0.4521310_wp, 0.2102320_wp, 0.1204560_wp / ! REF NbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 41) / 0.07227863443605_wp / data refh (2, 41) / -0.03613931721803_wp / data gffq (2, 41) / 0.42830519499403_wp / data gffh (2, 41) / -0.21415259749701_wp / data dftq (2, 41) / 0.46105300000000_wp / data dfth (2, 41) / -0.23052400000000_wp / data pbcq (2, 41) / 0.07227863443605_wp / data pbch (2, 41) / -0.03613931721803_wp / data clsq (2, 41) / 0.42830519499403_wp / data clsh (2, 41) / -0.21415259749701_wp / data hcount (2, 41) / 2.00000000000000_wp / data ascale (2, 41) / 1.00000000000000_wp / data refcovcn(2, 41) / 1.75136276843804_wp / data refcn (2, 41) / 1.95448265742483_wp / data refsys (2, 41) / 1 / data alphaiw(:,2, 41) / & & 55.9986780_wp, 60.8749560_wp, 50.6953400_wp, 35.6643390_wp, & & 26.4531740_wp, 20.4359360_wp, 16.2988900_wp, 13.3351670_wp, & & 11.1377280_wp, 9.4604950_wp, 8.1484630_wp, 7.1004180_wp, & & 5.5443520_wp, 4.4569430_wp, 3.6632070_wp, 3.0641820_wp, & & 2.6001160_wp, 1.8107380_wp, 1.3291220_wp, 0.7982160_wp, & & 0.5293550_wp, 0.2450550_wp, 0.1401740_wp / ! REF NbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 41) / 0.29185185542919_wp / data refh (3, 41) / -0.09728395180973_wp / data gffq (3, 41) / 0.56050948600940_wp / data gffh (3, 41) / -0.18683649533647_wp / data dftq (3, 41) / 0.68809500000000_wp / data dfth (3, 41) / -0.22936433333333_wp / data pbcq (3, 41) / 0.29185185542919_wp / data pbch (3, 41) / -0.09728395180973_wp / data clsq (3, 41) / 0.56050948600940_wp / data clsh (3, 41) / -0.18683649533647_wp / data hcount (3, 41) / 3.00000000000000_wp / data ascale (3, 41) / 1.00000000000000_wp / data refcovcn(3, 41) / 2.61865286219105_wp / data refcn (3, 41) / 2.92252286735086_wp / data refsys (3, 41) / 1 / data alphaiw(:,3, 41) / & & 51.3329100_wp, 49.0284950_wp, 44.6433950_wp, 35.3677840_wp, & & 27.6830280_wp, 21.9413960_wp, 17.7220800_wp, 14.5880150_wp, & & 12.2159700_wp, 10.3838810_wp, 8.9410440_wp, 7.7843510_wp, & & 6.0637690_wp, 4.8619510_wp, 3.9865780_wp, 3.3277110_wp, & & 2.8186730_wp, 1.9562960_wp, 1.4327150_wp, 0.8581570_wp, & & 0.5683180_wp, 0.2626950_wp, 0.1501750_wp / ! REF NbF5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 41) / 1.63800000000000_wp / data refh (4, 41) / -0.32760000000000_wp / data gffq (4, 41) / 1.63800000000000_wp / data gffh (4, 41) / -0.32760000000000_wp / data dftq (4, 41) / 1.63800000000000_wp / data dfth (4, 41) / -0.32760000000000_wp / data pbcq (4, 41) / 1.24600000000000_wp / data pbch (4, 41) / -0.24920000000000_wp / data clsq (4, 41) / 1.24600000000000_wp / data clsh (4, 41) / -0.24920000000000_wp / data hcount (4, 41) / 5.00000000000000_wp / data ascale (4, 41) / 1.00000000000000_wp / data refcovcn(4, 41) / 4.02900000000000_wp / data refcn (4, 41) / 6.19100000000000_wp / data refsys (4, 41) / 11 / data alphaiw(:,4, 41) / & & 39.2699458_wp, 38.9559085_wp, 38.0619736_wp, 35.0545164_wp, & & 31.3566941_wp, 27.7212247_wp, 24.4670081_wp, 21.6658391_wp, & & 19.2870190_wp, 17.2695766_wp, 15.5513454_wp, 14.0783331_wp, & & 11.7000325_wp, 9.8776054_wp, 8.4472870_wp, 7.3024041_wp, & & 6.3710983_wp, 4.6822974_wp, 3.5742534_wp, 2.2657569_wp, & & 1.5581961_wp, 0.7625966_wp, 0.4505494_wp / data refn(41) / 4 / ! REF Mo - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 42) / 0.00000000000215_wp / data refh (1, 42) / 0.00000000000000_wp / data gffq (1, 42) / 0.00000000000000_wp / data gffh (1, 42) / 0.00000000000000_wp / data dftq (1, 42) / 0.00000000000215_wp / data dfth (1, 42) / 0.00000000000000_wp / data pbcq (1, 42) / 0.00000000000215_wp / data pbch (1, 42) / 0.00000000000000_wp / data clsq (1, 42) / 0.00000000000000_wp / data clsh (1, 42) / 0.00000000000000_wp / data hcount (1, 42) / 0.00000000000000_wp / data ascale (1, 42) / 1.00000000000000_wp / data refcovcn(1, 42) / 0.00000000000000_wp / data refcn (1, 42) / 0.00000000000000_wp / data refsys (1, 42) / 1 / data alphaiw(:,1, 42) / & & 80.1166370_wp, 72.0033490_wp, 56.3464510_wp, 33.3622730_wp, & & 22.2521730_wp, 16.3666450_wp, 12.8045350_wp, 10.4296810_wp, & & 8.7352680_wp, 7.4656260_wp, 6.4789340_wp, 5.6904860_wp, & & 4.5115160_wp, 3.6758650_wp, 3.0566210_wp, 2.5826100_wp, & & 2.2106410_wp, 1.5662560_wp, 1.1641470_wp, 0.7106370_wp, & & 0.4758290_wp, 0.2228080_wp, 0.1280230_wp / ! REF MoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 42) / 0.41711608738091_wp / data refh (2, 42) / -0.20855804369167_wp / data gffq (2, 42) / 0.46738200215089_wp / data gffh (2, 42) / -0.23369100107545_wp / data dftq (2, 42) / 0.35668400000000_wp / data dfth (2, 42) / -0.17833900000000_wp / data pbcq (2, 42) / 0.41711608738091_wp / data pbch (2, 42) / -0.20855804369167_wp / data clsq (2, 42) / 0.46738200215089_wp / data clsh (2, 42) / -0.23369100107545_wp / data hcount (2, 42) / 2.00000000000000_wp / data ascale (2, 42) / 1.00000000000000_wp / data refcovcn(2, 42) / 1.89510707051732_wp / data refcn (2, 42) / 1.94202903408340_wp / data refsys (2, 42) / 1 / data alphaiw(:,2, 42) / & & 57.3696220_wp, 53.6619600_wp, 46.4519190_wp, 33.7721100_wp, & & 25.3796990_wp, 19.8008640_wp, 15.9255030_wp, 13.1223040_wp, & & 11.0249000_wp, 9.4107880_wp, 8.1389620_wp, 7.1166930_wp, & & 5.5878340_wp, 4.5113880_wp, 3.7214650_wp, 3.1229210_wp, & & 2.6576930_wp, 1.8625700_wp, 1.3742440_wp, 0.8315500_wp, & & 0.5541640_wp, 0.2581730_wp, 0.1480840_wp / ! REF MoH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 42) / -4.49557215843238_wp / data refh (3, 42) / 0.37463101320270_wp / data gffq (3, 42) / 0.47338670395900_wp / data gffh (3, 42) / -0.03944889199658_wp / data dftq (3, 42) / 0.25593400000000_wp / data dfth (3, 42) / -0.02134716666667_wp / data pbcq (3, 42) / -4.49557215843238_wp / data pbch (3, 42) / 0.37463101320270_wp / data clsq (3, 42) / 0.47338670395900_wp / data clsh (3, 42) / -0.03944889199658_wp / data hcount (3, 42) / 12.00000000000000_wp / data ascale (3, 42) / 1.00000000000000_wp / data refcovcn(3, 42) / 10.77850977361032_wp / data refcn (3, 42) / 11.05564046968760_wp / data refsys (3, 42) / 1 / data alphaiw(:,3, 42) / & & 67.2624950_wp, 66.0303950_wp, 62.7575620_wp, 53.5269770_wp, & & 44.3751560_wp, 36.6776440_wp, 30.4829790_wp, 25.5527440_wp, & & 21.6261800_wp, 18.4804960_wp, 15.9392930_wp, 13.8670690_wp, & & 10.7428020_wp, 8.5472490_wp, 6.9523710_wp, 5.7601520_wp, & & 4.8468120_wp, 3.3211190_wp, 2.4114970_wp, 1.4303190_wp, & & 0.9425060_wp, 0.4333420_wp, 0.2472210_wp / ! REF MoH6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 42) / -0.06533097052885_wp / data refh (4, 42) / 0.01088849508812_wp / data gffq (4, 42) / 0.59427677788562_wp / data gffh (4, 42) / -0.09904612964760_wp / data dftq (4, 42) / 0.47071000000000_wp / data dfth (4, 42) / -0.07844700000000_wp / data pbcq (4, 42) / -0.06533097052885_wp / data pbch (4, 42) / 0.01088849508812_wp / data clsq (4, 42) / 0.59427677788562_wp / data clsh (4, 42) / -0.09904612964760_wp / data hcount (4, 42) / 6.00000000000000_wp / data ascale (4, 42) / 1.00000000000000_wp / data refcovcn(4, 42) / 5.59646145748005_wp / data refcn (4, 42) / 5.73689802594352_wp / data refsys (4, 42) / 1 / data alphaiw(:,4, 42) / & & 57.1122440_wp, 54.5507140_wp, 49.8607540_wp, 40.5094150_wp, & & 32.7396620_wp, 26.6350470_wp, 21.9139730_wp, 18.2593580_wp, & & 15.4061580_wp, 13.1523240_wp, 11.3489830_wp, 9.8875440_wp, & & 7.6939570_wp, 6.1540760_wp, 5.0326460_wp, 4.1907210_wp, & & 3.5424610_wp, 2.4502640_wp, 1.7914150_wp, 1.0718980_wp, & & 0.7099120_wp, 0.3284040_wp, 0.1878520_wp / data refn(42) / 4 / ! REF Tc - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 43) / 0.00000000016529_wp / data refh (1, 43) / 0.00000000000000_wp / data gffq (1, 43) / 0.00000000000000_wp / data gffh (1, 43) / 0.00000000000000_wp / data dftq (1, 43) / 0.00000000016529_wp / data dfth (1, 43) / 0.00000000000000_wp / data pbcq (1, 43) / 0.00000000016529_wp / data pbch (1, 43) / 0.00000000000000_wp / data clsq (1, 43) / 0.00000000000000_wp / data clsh (1, 43) / 0.00000000000000_wp / data hcount (1, 43) / 0.00000000000000_wp / data ascale (1, 43) / 1.00000000000000_wp / data refcovcn(1, 43) / 0.00000000000000_wp / data refcn (1, 43) / 0.00000000000000_wp / data refsys (1, 43) / 1 / data alphaiw(:,1, 43) / & & 92.9387160_wp, 81.9452450_wp, 63.3698580_wp, 37.3296730_wp, & & 24.3564850_wp, 17.4779390_wp, 13.4110250_wp, 10.7755340_wp, & & 8.9429790_wp, 7.5986600_wp, 6.5712030_wp, 5.7605070_wp, & & 4.5631700_wp, 3.7227110_wp, 3.1024520_wp, 2.6281370_wp, & & 2.2556760_wp, 1.6085080_wp, 1.2022890_wp, 0.7402780_wp, & & 0.4986150_wp, 0.2353880_wp, 0.1357590_wp / ! REF TcH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 43) / 0.64591594055856_wp / data refh (2, 43) / -0.32295797028009_wp / data gffq (2, 43) / 0.24709379453256_wp / data gffh (2, 43) / -0.12354689726628_wp / data dftq (2, 43) / 0.60722100000000_wp / data dfth (2, 43) / -0.30360700000000_wp / data pbcq (2, 43) / 0.64591594055856_wp / data pbch (2, 43) / -0.32295797028009_wp / data clsq (2, 43) / 0.24709379453256_wp / data clsh (2, 43) / -0.12354689726628_wp / data hcount (2, 43) / 2.00000000000000_wp / data ascale (2, 43) / 1.00000000000000_wp / data refcovcn(2, 43) / 1.56460355314490_wp / data refcn (2, 43) / 1.66816908014472_wp / data refsys (2, 43) / 1 / data alphaiw(:,2, 43) / & & 75.8730320_wp, 65.9104100_wp, 51.9040420_wp, 34.7083320_wp, & & 25.4784390_wp, 19.7433960_wp, 15.8501840_wp, 13.0603640_wp, & & 10.9826550_wp, 9.3875760_wp, 8.1320480_wp, 7.1229420_wp, & & 5.6121410_wp, 4.5457470_wp, 3.7609510_wp, 3.1646320_wp, & & 2.6999290_wp, 1.9026050_wp, 1.4102760_wp, 0.8594030_wp, & & 0.5755190_wp, 0.2699220_wp, 0.1552940_wp / ! REF TcH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 43) / -0.23793642312608_wp / data refh (3, 43) / 0.02163058392055_wp / data gffq (3, 43) / 0.18198173917164_wp / data gffh (3, 43) / -0.01654379447015_wp / data dftq (3, 43) / 0.48260600000000_wp / data dfth (3, 43) / -0.04394809090909_wp / data pbcq (3, 43) / -0.23793642312608_wp / data pbch (3, 43) / 0.02163058392055_wp / data clsq (3, 43) / 0.18198173917164_wp / data clsh (3, 43) / -0.01654379447015_wp / data hcount (3, 43) / 11.00000000000000_wp / data ascale (3, 43) / 1.00000000000000_wp / data refcovcn(3, 43) / 8.94426823783675_wp / data refcn (3, 43) / 9.54020187746512_wp / data refsys (3, 43) / 1 / data alphaiw(:,3, 43) / & & 58.5751980_wp, 57.7047570_wp, 55.3283600_wp, 48.1684600_wp, & & 40.5340630_wp, 33.8274610_wp, 28.3028200_wp, 23.8467240_wp, & & 20.2669430_wp, 17.3809560_wp, 15.0378770_wp, 13.1192270_wp, & & 10.2118960_wp, 8.1570940_wp, 6.6575030_wp, 5.5321270_wp, & & 4.6670770_wp, 3.2152040_wp, 2.3443700_wp, 1.3987970_wp, & & 0.9253150_wp, 0.4276690_wp, 0.2445830_wp / data refn(43) / 3 / ! REF Ru - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 44) / 0.00000000032850_wp / data refh (1, 44) / 0.00000000000000_wp / data gffq (1, 44) / 0.00000000000000_wp / data gffh (1, 44) / 0.00000000000000_wp / data dftq (1, 44) / 0.00000000032850_wp / data dfth (1, 44) / 0.00000000000000_wp / data pbcq (1, 44) / 0.00000000032850_wp / data pbch (1, 44) / 0.00000000000000_wp / data clsq (1, 44) / 0.00000000000000_wp / data clsh (1, 44) / 0.00000000000000_wp / data hcount (1, 44) / 0.00000000000000_wp / data ascale (1, 44) / 1.00000000000000_wp / data refcovcn(1, 44) / 0.00000000000000_wp / data refcn (1, 44) / 0.00000000000000_wp / data refsys (1, 44) / 1 / data alphaiw(:,1, 44) / & & 64.2873650_wp, 58.2984130_wp, 46.6241190_wp, 28.9081460_wp, & & 19.8860070_wp, 14.9414970_wp, 11.8820490_wp, 9.8067370_wp, & & 8.3050910_wp, 7.1669030_wp, 6.2736860_wp, 5.5536060_wp, & & 4.4638560_wp, 3.6792510_wp, 3.0894480_wp, 2.6322260_wp, & & 2.2694820_wp, 1.6317090_wp, 1.2266730_wp, 0.7613680_wp, & & 0.5156110_wp, 0.2453210_wp, 0.1420300_wp / ! REF RuH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 44) / 0.33761249164822_wp / data refh (2, 44) / -0.16880624582411_wp / data gffq (2, 44) / 0.32415456703039_wp / data gffh (2, 44) / -0.16207728351520_wp / data dftq (2, 44) / 0.37327600000000_wp / data dfth (2, 44) / -0.18663700000000_wp / data pbcq (2, 44) / 0.33761249164822_wp / data pbch (2, 44) / -0.16880624582411_wp / data clsq (2, 44) / 0.32415456703039_wp / data clsh (2, 44) / -0.16207728351520_wp / data hcount (2, 44) / 2.00000000000000_wp / data ascale (2, 44) / 1.00000000000000_wp / data refcovcn(2, 44) / 1.82293327778554_wp / data refcn (2, 44) / 1.85843916069775_wp / data refsys (2, 44) / 1 / data alphaiw(:,2, 44) / & & 45.7015170_wp, 44.1640550_wp, 40.0828620_wp, 30.9952860_wp, & & 23.8618350_wp, 18.8259100_wp, 15.2521470_wp, 12.6439180_wp, & & 10.6826650_wp, 9.1676420_wp, 7.9697090_wp, 7.0033880_wp, & & 5.5501890_wp, 4.5187320_wp, 3.7556240_wp, 3.1728410_wp, & & 2.7165260_wp, 1.9281300_wp, 1.4370560_wp, 0.8825770_wp, & & 0.5941370_wp, 0.2807420_wp, 0.1621180_wp / ! REF RuH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 44) / -0.70670795998300_wp / data refh (3, 44) / 0.07067079599830_wp / data gffq (3, 44) / 0.36375674498582_wp / data gffh (3, 44) / -0.03637567449858_wp / data dftq (3, 44) / 0.22154000000000_wp / data dfth (3, 44) / -0.02217640000000_wp / data pbcq (3, 44) / -0.70670795998300_wp / data pbch (3, 44) / 0.07067079599830_wp / data clsq (3, 44) / 0.36375674498582_wp / data clsh (3, 44) / -0.03637567449858_wp / data hcount (3, 44) / 10.00000000000000_wp / data ascale (3, 44) / 1.00000000000000_wp / data refcovcn(3, 44) / 8.72336154530085_wp / data refcn (3, 44) / 8.88947582399905_wp / data refsys (3, 44) / 1 / data alphaiw(:,3, 44) / & & 53.6449610_wp, 52.9021650_wp, 50.8530030_wp, 44.5291150_wp, & & 37.6245730_wp, 31.4884170_wp, 26.4097500_wp, 22.3040630_wp, & & 19.0002040_wp, 16.3321480_wp, 14.1620830_wp, 12.3817320_wp, & & 9.6763600_wp, 7.7570110_wp, 6.3512380_wp, 5.2927530_wp, & & 4.4766230_wp, 3.1006590_wp, 2.2704610_wp, 1.3630470_wp, & & 0.9053930_wp, 0.4209110_wp, 0.2414160_wp / data refn(44) / 3 / ! REF Rh - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 45) / 0.00000000016424_wp / data refh (1, 45) / 0.00000000000000_wp / data gffq (1, 45) / 0.00000000000000_wp / data gffh (1, 45) / 0.00000000000000_wp / data dftq (1, 45) / 0.00000000016424_wp / data dfth (1, 45) / 0.00000000000000_wp / data pbcq (1, 45) / 0.00000000016424_wp / data pbch (1, 45) / 0.00000000000000_wp / data clsq (1, 45) / 0.00000000000000_wp / data clsh (1, 45) / 0.00000000000000_wp / data hcount (1, 45) / 0.00000000000000_wp / data ascale (1, 45) / 1.00000000000000_wp / data refcovcn(1, 45) / 0.00000000000000_wp / data refcn (1, 45) / 0.00000000000000_wp / data refsys (1, 45) / 1 / data alphaiw(:,1, 45) / & & 68.1542450_wp, 62.9960050_wp, 52.0807400_wp, 32.9144330_wp, & & 22.1117060_wp, 16.1257920_wp, 12.5115460_wp, 10.1406800_wp, & & 8.4788070_wp, 7.2525150_wp, 6.3108490_wp, 5.5647590_wp, & & 4.4563970_wp, 3.6717400_wp, 3.0873140_wp, 2.6361620_wp, & & 2.2786150_wp, 1.6486870_wp, 1.2462650_wp, 0.7799260_wp, & & 0.5311430_wp, 0.2547010_wp, 0.1480120_wp / ! REF RhH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 45) / 0.13533447502854_wp / data refh (2, 45) / -0.06766723747867_wp / data gffq (2, 45) / 0.14509956942986_wp / data gffh (2, 45) / -0.07254978471493_wp / data dftq (2, 45) / 0.28998000000000_wp / data dfth (2, 45) / -0.14499100000000_wp / data pbcq (2, 45) / 0.13533447502854_wp / data pbch (2, 45) / -0.06766723747867_wp / data clsq (2, 45) / 0.14509956942986_wp / data clsh (2, 45) / -0.07254978471493_wp / data hcount (2, 45) / 2.00000000000000_wp / data ascale (2, 45) / 1.00000000000000_wp / data refcovcn(2, 45) / 1.84241892648043_wp / data refcn (2, 45) / 1.90032831305941_wp / data refsys (2, 45) / 1 / data alphaiw(:,2, 45) / & & 43.3417530_wp, 41.4841810_wp, 37.5198890_wp, 29.0651560_wp, & & 22.5178410_wp, 17.8848750_wp, 14.5797210_wp, 12.1532300_wp, & & 10.3179030_wp, 8.8923860_wp, 7.7596700_wp, 6.8419520_wp, & & 5.4542350_wp, 4.4628030_wp, 3.7251260_wp, 3.1588890_wp, & & 2.7134840_wp, 1.9388590_wp, 1.4524300_wp, 0.8985520_wp, & & 0.6078940_wp, 0.2892870_wp, 0.1676290_wp / ! REF RhH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 45) / -0.06808099954071_wp / data refh (3, 45) / 0.02269366651357_wp / data gffq (3, 45) / 0.18388211183689_wp / data gffh (3, 45) / -0.06129403727896_wp / data dftq (3, 45) / 0.21996900000000_wp / data dfth (3, 45) / -0.07331066666667_wp / data pbcq (3, 45) / -0.06808099954071_wp / data pbch (3, 45) / 0.02269366651357_wp / data clsq (3, 45) / 0.18388211183689_wp / data clsh (3, 45) / -0.06129403727896_wp / data hcount (3, 45) / 3.00000000000000_wp / data ascale (3, 45) / 1.00000000000000_wp / data refcovcn(3, 45) / 2.88090049147235_wp / data refcn (3, 45) / 2.96957012334100_wp / data refsys (3, 45) / 1 / data alphaiw(:,3, 45) / & & 37.7442490_wp, 36.6313080_wp, 34.0210470_wp, 27.9047180_wp, & & 22.6219420_wp, 18.5364410_wp, 15.4279090_wp, 13.0366770_wp, & & 11.1653460_wp, 9.6752930_wp, 8.4697300_wp, 7.4802140_wp, & & 5.9656450_wp, 4.8738020_wp, 4.0587720_wp, 3.4331020_wp, & & 2.9417130_wp, 2.0906290_wp, 1.5597110_wp, 0.9597480_wp, & & 0.6472660_wp, 0.3069220_wp, 0.1776240_wp / ! REF RhH5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 45) / -0.00946705792926_wp / data refh (4, 45) / 0.00189341152691_wp / data gffq (4, 45) / 0.24549798804335_wp / data gffh (4, 45) / -0.04909959760867_wp / data dftq (4, 45) / 0.17843100000000_wp / data dfth (4, 45) / -0.03568620000000_wp / data pbcq (4, 45) / -0.00946705792926_wp / data pbch (4, 45) / 0.00189341152691_wp / data clsq (4, 45) / 0.24549798804335_wp / data clsh (4, 45) / -0.04909959760867_wp / data hcount (4, 45) / 5.00000000000000_wp / data ascale (4, 45) / 1.00000000000000_wp / data refcovcn(4, 45) / 4.69798180984017_wp / data refcn (4, 45) / 4.84416063571149_wp / data refsys (4, 45) / 1 / data alphaiw(:,4, 45) / & & 50.7362600_wp, 49.4436100_wp, 46.2123700_wp, 37.7336800_wp, & & 30.0265600_wp, 24.1196600_wp, 19.7259100_wp, 16.4228700_wp, & & 13.8898500_wp, 11.9075300_wp, 10.3272700_wp, 9.0468100_wp, & & 7.1181400_wp, 5.7535600_wp, 4.7506500_wp, 3.9906900_wp, & & 3.4003100_wp, 2.3920200_wp, 1.7726100_wp, 1.0819100_wp, & & 0.7262700_wp, 0.3424400_wp, 0.1977000_wp / data refn(45) / 4 / ! REF Pd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 46) / 0.00000000000000_wp / data refh (1, 46) / 0.00000000000000_wp / data gffq (1, 46) / 0.00000000000000_wp / data gffh (1, 46) / 0.00000000000000_wp / data dftq (1, 46) / 0.00000000000000_wp / data dfth (1, 46) / 0.00000000000000_wp / data pbcq (1, 46) / 0.00000000000000_wp / data pbch (1, 46) / 0.00000000000000_wp / data clsq (1, 46) / 0.00000000000000_wp / data clsh (1, 46) / 0.00000000000000_wp / data hcount (1, 46) / 0.00000000000000_wp / data ascale (1, 46) / 1.00000000000000_wp / data refcovcn(1, 46) / 0.00000000000000_wp / data refcn (1, 46) / 0.00000000000000_wp / data refsys (1, 46) / 1 / data alphaiw(:,1, 46) / & & 60.8864630_wp, 56.8478940_wp, 47.8540600_wp, 30.9841900_wp, & & 21.0472500_wp, 15.4485530_wp, 12.0425860_wp, 9.7984690_wp, & & 8.2204320_wp, 7.0529890_wp, 6.1545310_wp, 5.4412960_wp, & & 4.3791150_wp, 3.6247120_wp, 3.0609020_wp, 2.6240310_wp, & & 2.2764150_wp, 1.6598380_wp, 1.2622490_wp, 0.7967230_wp, & & 0.5457380_wp, 0.2639640_wp, 0.1541040_wp / ! REF PdH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 46) / 0.13729986752066_wp / data refh (2, 46) / -0.06864993376014_wp / data gffq (2, 46) / 0.22956514930613_wp / data gffh (2, 46) / -0.11478257465306_wp / data dftq (2, 46) / 0.32441800000000_wp / data dfth (2, 46) / -0.16221000000000_wp / data pbcq (2, 46) / 0.13729986752066_wp / data pbch (2, 46) / -0.06864993376014_wp / data clsq (2, 46) / 0.22956514930613_wp / data clsh (2, 46) / -0.11478257465306_wp / data hcount (2, 46) / 2.00000000000000_wp / data ascale (2, 46) / 1.00000000000000_wp / data refcovcn(2, 46) / 1.82751376419277_wp / data refcn (2, 46) / 1.86304976118092_wp / data refsys (2, 46) / 1 / data alphaiw(:,2, 46) / & & 40.2110290_wp, 38.5072500_wp, 34.8932240_wp, 27.2138020_wp, & & 21.2371640_wp, 16.9805470_wp, 13.9260910_wp, 11.6707350_wp, & & 9.9551980_wp, 8.6156180_wp, 7.5460330_wp, 6.6757400_wp, & & 5.3527110_wp, 4.4016410_wp, 3.6902360_wp, 3.1415360_wp, & & 2.7079930_wp, 1.9489220_wp, 1.4681030_wp, 0.9154940_wp, & & 0.6227080_wp, 0.2987130_wp, 0.1738250_wp / ! REF PdH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 46) / -1.40283988548386_wp / data refh (3, 46) / 0.17535498568548_wp / data gffq (3, 46) / 0.55444971429388_wp / data gffh (3, 46) / -0.06930621428674_wp / data dftq (3, 46) / 0.42916900000000_wp / data dfth (3, 46) / -0.05363000000000_wp / data pbcq (3, 46) / -1.40283988548386_wp / data pbch (3, 46) / 0.17535498568548_wp / data clsq (3, 46) / 0.55444971429388_wp / data clsh (3, 46) / -0.06930621428674_wp / data hcount (3, 46) / 8.00000000000000_wp / data ascale (3, 46) / 1.00000000000000_wp / data refcovcn(3, 46) / 5.62156480548985_wp / data refcn (3, 46) / 5.70949602385229_wp / data refsys (3, 46) / 1 / data alphaiw(:,3, 46) / & & 52.9449710_wp, 51.8101820_wp, 48.8650090_wp, 40.9527250_wp, & & 33.5198470_wp, 27.5254650_wp, 22.8486080_wp, 19.2026620_wp, & & 16.3345560_wp, 14.0509400_wp, 12.2094700_wp, 10.7060500_wp, & & 8.4272930_wp, 6.8085780_wp, 5.6176560_wp, 4.7154850_wp, & & 4.0151810_wp, 2.8211020_wp, 2.0891520_wp, 1.2745700_wp, & & 0.8557330_wp, 0.4038840_wp, 0.2333960_wp / data refn(46) / 3 / ! REF Ag - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 47) / 0.00000000000088_wp / data refh (1, 47) / 0.00000000000000_wp / data gffq (1, 47) / 0.00000000000000_wp / data gffh (1, 47) / 0.00000000000000_wp / data dftq (1, 47) / 0.00000000000088_wp / data dfth (1, 47) / 0.00000000000000_wp / data pbcq (1, 47) / 0.00000000000088_wp / data pbch (1, 47) / 0.00000000000000_wp / data clsq (1, 47) / 0.00000000000000_wp / data clsh (1, 47) / 0.00000000000000_wp / data hcount (1, 47) / 0.00000000000000_wp / data ascale (1, 47) / 1.00000000000000_wp / data refcovcn(1, 47) / 0.00000000000000_wp / data refcn (1, 47) / 0.00000000000000_wp / data refsys (1, 47) / 1 / data alphaiw(:,1, 47) / & & 54.1989880_wp, 49.0489660_wp, 38.9829400_wp, 23.9821320_wp, & & 16.6050290_wp, 12.6373760_wp, 10.1995360_wp, 8.5437370_wp, & & 7.3366070_wp, 6.4116550_wp, 5.6772120_wp, 5.0784690_wp, & & 4.1592690_wp, 3.4860530_wp, 2.9720170_wp, 2.5673730_wp, & & 2.2414010_wp, 1.6540770_wp, 1.2685970_wp, 0.8095530_wp, & & 0.5581500_wp, 0.2721620_wp, 0.1594640_wp / ! REF AgH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 47) / 0.07743633228111_wp / data refh (2, 47) / -0.07743633228111_wp / data gffq (2, 47) / 0.10670361771604_wp / data gffh (2, 47) / -0.10670361771604_wp / data dftq (2, 47) / 0.13411500000000_wp / data dfth (2, 47) / -0.13411300000000_wp / data pbcq (2, 47) / 0.07743633228111_wp / data pbch (2, 47) / -0.07743633228111_wp / data clsq (2, 47) / 0.10670361771604_wp / data clsh (2, 47) / -0.10670361771604_wp / data hcount (2, 47) / 1.00000000000000_wp / data ascale (2, 47) / 1.00000000000000_wp / data refcovcn(2, 47) / 0.91215552676727_wp / data refcn (2, 47) / 0.96788403280472_wp / data refsys (2, 47) / 1 / data alphaiw(:,2, 47) / & & 36.6000980_wp, 35.1208740_wp, 31.6461790_wp, 24.0228290_wp, & & 18.3425350_wp, 14.4988310_wp, 11.8463360_wp, 9.9378870_wp, & & 8.5081750_wp, 7.4002440_wp, 6.5179040_wp, 5.7995690_wp, & & 4.7030760_wp, 3.9082530_wp, 3.3079420_wp, 2.8402610_wp, & & 2.4670520_wp, 1.8034180_wp, 1.3743830_wp, 0.8703890_wp, & & 0.5975480_wp, 0.2899250_wp, 0.1695250_wp / data refn(47) / 2 / ! REF Cd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 48) / 0.0_wp / data refh (1, 48) / 0.00000000000000_wp / data gffq (1, 48) / 0.00000000000000_wp / data gffh (1, 48) / 0.00000000000000_wp / data dftq (1, 48) / 0.0_wp / data dfth (1, 48) / 0.00000000000000_wp / data pbcq (1, 48) / 0.0_wp / data pbch (1, 48) / 0.00000000000000_wp / data clsq (1, 48) / 0.00000000000000_wp / data clsh (1, 48) / 0.00000000000000_wp / data hcount (1, 48) / 0.00000000000000_wp / data ascale (1, 48) / 1.00000000000000_wp / data refcovcn(1, 48) / 0.00000000000000_wp / data refcn (1, 48) / 0.00000000000000_wp / data refsys (1, 48) / 1 / data alphaiw(:,1, 48) / & & 51.2430300_wp, 48.3502990_wp, 41.5746300_wp, 27.7890000_wp, & & 19.1321820_wp, 14.1382230_wp, 11.0784560_wp, 9.0587800_wp, & & 7.6378310_wp, 6.5859030_wp, 5.7753370_wp, 5.1307120_wp, & & 4.1675160_wp, 3.4798590_wp, 2.9630260_wp, 2.5600920_wp, & & 2.2373290_wp, 1.6578750_wp, 1.2772960_wp, 0.8215180_wp, & & 0.5698100_wp, 0.2806600_wp, 0.1654590_wp / ! REF CdH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 48) / 0.33653584549362_wp / data refh (2, 48) / -0.16826792274681_wp / data gffq (2, 48) / 0.21898540545170_wp / data gffh (2, 48) / -0.10949270272585_wp / data dftq (2, 48) / 0.30941500000000_wp / data dfth (2, 48) / -0.15470600000000_wp / data pbcq (2, 48) / 0.33653584549362_wp / data pbch (2, 48) / -0.16826792274681_wp / data clsq (2, 48) / 0.21898540545170_wp / data clsh (2, 48) / -0.10949270272585_wp / data hcount (2, 48) / 2.00000000000000_wp / data ascale (2, 48) / 1.00000000000000_wp / data refcovcn(2, 48) / 1.77531555102521_wp / data refcn (2, 48) / 1.95389378202525_wp / data refsys (2, 48) / 1 / data alphaiw(:,2, 48) / & & 35.9140330_wp, 35.1566180_wp, 33.1068480_wp, 27.1969530_wp, & & 21.5145310_wp, 17.1191360_wp, 13.8992970_wp, 11.5355770_wp, & & 9.7648350_wp, 8.4054680_wp, 7.3368940_wp, 6.4788070_wp, & & 5.1930790_wp, 4.2809850_wp, 3.6036050_wp, 3.0826690_wp, & & 2.6710330_wp, 1.9469920_wp, 1.4831570_wp, 0.9406720_wp, & & 0.6472420_wp, 0.3156970_wp, 0.1853400_wp / data refn(48) / 2 / ! REF In - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 49) / -0.00000000000000_wp / data refh (1, 49) / 0.00000000000000_wp / data gffq (1, 49) / 0.00000000000000_wp / data gffh (1, 49) / 0.00000000000000_wp / data dftq (1, 49) / -0.00000000000000_wp / data dfth (1, 49) / 0.00000000000000_wp / data pbcq (1, 49) / -0.00000000000000_wp / data pbch (1, 49) / 0.00000000000000_wp / data clsq (1, 49) / 0.00000000000000_wp / data clsh (1, 49) / 0.00000000000000_wp / data hcount (1, 49) / 0.00000000000000_wp / data ascale (1, 49) / 1.00000000000000_wp / data refcovcn(1, 49) / 0.00000000000000_wp / data refcn (1, 49) / 0.00000000000000_wp / data refsys (1, 49) / 1 / data alphaiw(:,1, 49) / & & 72.9150960_wp, 66.0753600_wp, 53.3578280_wp, 33.5644110_wp, & & 22.4687340_wp, 16.1472430_wp, 12.3105260_wp, 9.8245790_wp, & & 8.1173940_wp, 6.8860560_wp, 5.9610840_wp, 5.2425400_wp, & & 4.1995990_wp, 3.4778910_wp, 2.9472540_wp, 2.5398030_wp, & & 2.2168390_wp, 1.6430710_wp, 1.2690370_wp, 0.8214960_wp, & & 0.5729700_wp, 0.2844110_wp, 0.1681820_wp / ! REF InH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 49) / 0.34258129843160_wp / data refh (2, 49) / -0.34258129843160_wp / data gffq (2, 49) / 0.06391398485994_wp / data gffh (2, 49) / -0.06391398485994_wp / data dftq (2, 49) / 0.03759200000000_wp / data dfth (2, 49) / -0.03759100000000_wp / data pbcq (2, 49) / 0.34258129843160_wp / data pbch (2, 49) / -0.34258129843160_wp / data clsq (2, 49) / 0.06391398485994_wp / data clsh (2, 49) / -0.06391398485994_wp / data hcount (2, 49) / 1.00000000000000_wp / data ascale (2, 49) / 1.00000000000000_wp / data refcovcn(2, 49) / 0.88719377220275_wp / data refcn (2, 49) / 0.96330831417334_wp / data refsys (2, 49) / 1 / data alphaiw(:,2, 49) / & & 68.5448320_wp, 63.3499550_wp, 52.9158640_wp, 35.1620400_wp, & & 24.4638730_wp, 18.0151280_wp, 13.9204010_wp, 11.1780650_wp, & & 9.2513440_wp, 7.8406570_wp, 6.7710770_wp, 5.9359020_wp, & & 4.7209280_wp, 3.8821540_wp, 3.2690480_wp, 2.8016450_wp, & & 2.4338840_wp, 1.7877840_wp, 1.3722790_wp, 0.8814810_wp, & & 0.6120400_wp, 0.3021170_wp, 0.1782190_wp / ! REF InH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 49) / 0.26652372419494_wp / data refh (3, 49) / -0.13326186209747_wp / data gffq (3, 49) / 0.10806425732282_wp / data gffh (3, 49) / -0.05403212866141_wp / data dftq (3, 49) / 0.24762500000000_wp / data dfth (3, 49) / -0.12381400000000_wp / data pbcq (3, 49) / 0.26652372419494_wp / data pbch (3, 49) / -0.13326186209747_wp / data clsq (3, 49) / 0.10806425732282_wp / data clsh (3, 49) / -0.05403212866141_wp / data hcount (3, 49) / 2.00000000000000_wp / data ascale (3, 49) / 1.00000000000000_wp / data refcovcn(3, 49) / 1.78495637384615_wp / data refcn (3, 49) / 1.93784277625627_wp / data refsys (3, 49) / 1 / data alphaiw(:,3, 49) / & & 50.7622140_wp, 48.0385490_wp, 43.0567370_wp, 32.8278830_wp, & & 24.7634540_wp, 19.0651230_wp, 15.0969960_wp, 12.2851460_wp, & & 10.2375520_wp, 8.7031490_wp, 7.5220080_wp, 6.5906520_wp, & & 5.2252970_wp, 4.2790840_wp, 3.5880180_wp, 3.0628180_wp, & & 2.6512680_wp, 1.9334490_wp, 1.4763250_wp, 0.9418740_wp, & & 0.6513060_wp, 0.3198580_wp, 0.1882630_wp / ! REF InH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 49) / 0.20507380029383_wp / data refh (4, 49) / -0.06835793343128_wp / data gffq (4, 49) / 0.14171698994803_wp / data gffh (4, 49) / -0.04723899664934_wp / data dftq (4, 49) / 0.37119300000000_wp / data dfth (4, 49) / -0.12373100000000_wp / data pbcq (4, 49) / 0.20507380029383_wp / data pbch (4, 49) / -0.06835793343128_wp / data clsq (4, 49) / 0.14171698994803_wp / data clsh (4, 49) / -0.04723899664934_wp / data hcount (4, 49) / 3.00000000000000_wp / data ascale (4, 49) / 1.00000000000000_wp / data refcovcn(4, 49) / 2.70420959057537_wp / data refcn (4, 49) / 2.93528671852710_wp / data refsys (4, 49) / 1 / data alphaiw(:,4, 49) / & & 41.1871070_wp, 40.4130170_wp, 38.2892500_wp, 31.9210850_wp, & & 25.4481130_wp, 20.2225040_wp, 16.3010840_wp, 13.3954500_wp, & & 11.2196820_wp, 9.5597380_wp, 8.2670060_wp, 7.2399920_wp, & & 5.7255130_wp, 4.6728770_wp, 3.9045910_wp, 3.3221260_wp, & & 2.8671790_wp, 2.0782430_wp, 1.5798240_wp, 1.0020180_wp, & & 0.6904450_wp, 0.3375630_wp, 0.1982910_wp / data refn(49) / 4 / ! REF Sn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 50) / -0.00000000000001_wp / data refh (1, 50) / 0.00000000000000_wp / data gffq (1, 50) / 0.00000000000000_wp / data gffh (1, 50) / 0.00000000000000_wp / data dftq (1, 50) / -0.00000000000001_wp / data dfth (1, 50) / 0.00000000000000_wp / data pbcq (1, 50) / -0.00000000000001_wp / data pbch (1, 50) / 0.00000000000000_wp / data clsq (1, 50) / 0.00000000000000_wp / data clsh (1, 50) / 0.00000000000000_wp / data hcount (1, 50) / 0.00000000000000_wp / data ascale (1, 50) / 1.00000000000000_wp / data refcovcn(1, 50) / 0.00000000000000_wp / data refcn (1, 50) / 0.00000000000000_wp / data refsys (1, 50) / 1 / data alphaiw(:,1, 50) / & & 57.3040270_wp, 54.4476260_wp, 47.7957070_wp, 33.6841460_wp, & & 23.7376670_wp, 17.3960520_wp, 13.3024310_wp, 10.5620400_wp, & & 8.6525610_wp, 7.2708170_wp, 6.2366020_wp, 5.4393040_wp, & & 4.2988630_wp, 3.5266460_wp, 2.9701000_wp, 2.5497820_wp, & & 2.2208960_wp, 1.6446800_wp, 1.2728700_wp, 0.8288590_wp, & & 0.5812410_wp, 0.2912600_wp, 0.1732200_wp / ! REF SnH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 50) / 0.11709105905770_wp / data refh (2, 50) / -0.11709105905770_wp / data gffq (2, 50) / 0.03599066704066_wp / data gffh (2, 50) / -0.03599066704066_wp / data dftq (2, 50) / 0.12898600000000_wp / data dfth (2, 50) / -0.12898400000000_wp / data pbcq (2, 50) / 0.11709105905770_wp / data pbch (2, 50) / -0.11709105905770_wp / data clsq (2, 50) / 0.03599066704066_wp / data clsh (2, 50) / -0.03599066704066_wp / data hcount (2, 50) / 1.00000000000000_wp / data ascale (2, 50) / 1.00000000000000_wp / data refcovcn(2, 50) / 0.90042437628478_wp / data refcn (2, 50) / 0.95144638754491_wp / data refsys (2, 50) / 1 / data alphaiw(:,2, 50) / & & 53.7298320_wp, 51.4329790_wp, 46.0716700_wp, 34.2024090_wp, & & 25.1302790_wp, 18.9316540_wp, 14.7246270_wp, 11.8066270_wp, & & 9.7217990_wp, 8.1863100_wp, 7.0228060_wp, 6.1183050_wp, & & 4.8155710_wp, 3.9303330_wp, 3.2929680_wp, 2.8132790_wp, & & 2.4396930_wp, 1.7907330_wp, 1.3769680_wp, 0.8891430_wp, & & 0.6203820_wp, 0.3088870_wp, 0.1831710_wp / ! REF SnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 50) / 0.20024277847179_wp / data refh (3, 50) / -0.10012138923590_wp / data gffq (3, 50) / 0.04368851386536_wp / data gffh (3, 50) / -0.02184425693268_wp / data dftq (3, 50) / 0.08512300000000_wp / data dfth (3, 50) / -0.04256400000000_wp / data pbcq (3, 50) / 0.20024277847179_wp / data pbch (3, 50) / -0.10012138923590_wp / data clsq (3, 50) / 0.04368851386536_wp / data clsh (3, 50) / -0.02184425693268_wp / data hcount (3, 50) / 2.00000000000000_wp / data ascale (3, 50) / 1.00000000000000_wp / data refcovcn(3, 50) / 1.84687551160093_wp / data refcn (3, 50) / 1.95049412276785_wp / data refsys (3, 50) / 1 / data alphaiw(:,3, 50) / & & 53.3912050_wp, 51.4589370_wp, 46.7536920_wp, 35.7231120_wp, & & 26.8682930_wp, 20.5832790_wp, 16.1845180_wp, 13.0610500_wp, & & 10.7905050_wp, 9.0973330_wp, 7.8031170_wp, 6.7910320_wp, & & 5.3263460_wp, 4.3288220_wp, 3.6113910_wp, 3.0730140_wp, & & 2.6553170_wp, 1.9347190_wp, 1.4797110_wp, 0.9488200_wp, & & 0.6592330_wp, 0.3264620_wp, 0.1931150_wp / ! REF SnH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 50) / 0.07115823557122_wp / data refh (4, 50) / -0.02371941185707_wp / data gffq (4, 50) / 0.03463534758499_wp / data gffh (4, 50) / -0.01154511586166_wp / data dftq (4, 50) / 0.19655800000000_wp / data dfth (4, 50) / -0.06551966666667_wp / data pbcq (4, 50) / 0.07115823557122_wp / data pbch (4, 50) / -0.02371941185707_wp / data clsq (4, 50) / 0.03463534758499_wp / data clsh (4, 50) / -0.01154511586166_wp / data hcount (4, 50) / 3.00000000000000_wp / data ascale (4, 50) / 1.00000000000000_wp / data refcovcn(4, 50) / 2.77047146659601_wp / data refcn (4, 50) / 2.92590527066264_wp / data refsys (4, 50) / 1 / data alphaiw(:,4, 50) / & & 48.1721000_wp, 46.9654470_wp, 43.8406630_wp, 35.4940690_wp, & & 27.7965480_wp, 21.8303470_wp, 17.4239690_wp, 14.1866160_wp, & & 11.7798410_wp, 9.9575870_wp, 8.5500830_wp, 7.4414740_wp, & & 5.8269560_wp, 4.7227970_wp, 3.9280720_wp, 3.3323920_wp, & & 2.8712630_wp, 2.0794750_wp, 1.5831290_wp, 1.0088640_wp, & & 0.6982730_wp, 0.3440760_wp, 0.2030650_wp / ! REF SnH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 50) / 0.02040246592599_wp / data refh (5, 50) / -0.00510061648150_wp / data gffq (5, 50) / 0.01418221277464_wp / data gffh (5, 50) / -0.00354555319366_wp / data dftq (5, 50) / 0.26602400000000_wp / data dfth (5, 50) / -0.06650775000000_wp / data pbcq (5, 50) / 0.02040246592599_wp / data pbch (5, 50) / -0.00510061648150_wp / data clsq (5, 50) / 0.01418221277464_wp / data clsh (5, 50) / -0.00354555319366_wp / data hcount (5, 50) / 4.00000000000000_wp / data ascale (5, 50) / 1.00000000000000_wp / data refcovcn(5, 50) / 3.70466711294240_wp / data refcn (5, 50) / 3.91232527967725_wp / data refsys (5, 50) / 1 / data alphaiw(:,5, 50) / & & 44.3809730_wp, 43.6657010_wp, 41.6751380_wp, 35.4583760_wp, & & 28.7575380_wp, 23.0706960_wp, 18.6492860_wp, 15.2988620_wp, & & 12.7583260_wp, 10.8093490_wp, 9.2904440_wp, 8.0867420_wp, & & 6.3242650_wp, 5.1145440_wp, 4.2431700_wp, 3.5905930_wp, & & 3.0863030_wp, 2.2237000_wp, 1.6862000_wp, 1.0687380_wp, & & 0.7372220_wp, 0.3616620_wp, 0.2130010_wp / data refn(50) / 5 / ! REF Sb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 51) / -0.00000000000000_wp / data refh (1, 51) / 0.00000000000000_wp / data gffq (1, 51) / 0.00000000000000_wp / data gffh (1, 51) / 0.00000000000000_wp / data dftq (1, 51) / -0.00000000000000_wp / data dfth (1, 51) / 0.00000000000000_wp / data pbcq (1, 51) / -0.00000000000000_wp / data pbch (1, 51) / 0.00000000000000_wp / data clsq (1, 51) / 0.00000000000000_wp / data clsh (1, 51) / 0.00000000000000_wp / data hcount (1, 51) / 0.00000000000000_wp / data ascale (1, 51) / 1.00000000000000_wp / data refcovcn(1, 51) / 0.00000000000000_wp / data refcn (1, 51) / 0.00000000000000_wp / data refsys (1, 51) / 1 / data alphaiw(:,1, 51) / & & 44.8358450_wp, 43.5130560_wp, 40.0926450_wp, 31.1774780_wp, & & 23.4511520_wp, 17.8471750_wp, 13.9239600_wp, 11.1566290_wp, & & 9.1627500_wp, 7.6898730_wp, 6.5744680_wp, 5.7098380_wp, & & 4.4725460_wp, 3.6404470_wp, 3.0472370_wp, 2.6044190_wp, & & 2.2616350_wp, 1.6693460_wp, 1.2920700_wp, 0.8442200_wp, & & 0.5942970_wp, 0.2999110_wp, 0.1791200_wp / ! REF SbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 51) / 0.11698834506861_wp / data refh (2, 51) / -0.11698834506861_wp / data gffq (2, 51) / -0.01439446368141_wp / data gffh (2, 51) / 0.01439446368141_wp / data dftq (2, 51) / 0.05481200000000_wp / data dfth (2, 51) / -0.05481000000000_wp / data pbcq (2, 51) / 0.11698834506861_wp / data pbch (2, 51) / -0.11698834506861_wp / data clsq (2, 51) / -0.01439446368141_wp / data clsh (2, 51) / 0.01439446368141_wp / data hcount (2, 51) / 1.00000000000000_wp / data ascale (2, 51) / 1.00000000000000_wp / data refcovcn(2, 51) / 0.93580947053485_wp / data refcn (2, 51) / 0.97493375701249_wp / data refsys (2, 51) / 1 / data alphaiw(:,2, 51) / & & 45.9916410_wp, 44.7450290_wp, 41.5208600_wp, 32.9820310_wp, & & 25.3160810_wp, 19.5590470_wp, 15.4150740_wp, 12.4297230_wp, & & 10.2444980_wp, 8.6111660_wp, 7.3634730_wp, 6.3902070_wp, & & 4.9895020_wp, 4.0440290_wp, 3.3698710_wp, 2.8676280_wp, & & 2.4801170_wp, 1.8150710_wp, 1.3958700_wp, 0.9043070_wp, & & 0.6333220_wp, 0.3175040_wp, 0.1890550_wp / ! REF SbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 51) / 0.18480068371662_wp / data refh (3, 51) / -0.09240034185831_wp / data gffq (3, 51) / -0.01543201581300_wp / data gffh (3, 51) / 0.00771600790650_wp / data dftq (3, 51) / 0.09655800000000_wp / data dfth (3, 51) / -0.04828200000000_wp / data pbcq (3, 51) / 0.18480068371662_wp / data pbch (3, 51) / -0.09240034185831_wp / data clsq (3, 51) / -0.01543201581300_wp / data clsh (3, 51) / 0.00771600790650_wp / data hcount (3, 51) / 2.00000000000000_wp / data ascale (3, 51) / 1.00000000000000_wp / data refcovcn(3, 51) / 1.87397783659382_wp / data refcn (3, 51) / 1.95228160320121_wp / data refsys (3, 51) / 1 / data alphaiw(:,3, 51) / & & 46.6496880_wp, 45.5197710_wp, 42.5927060_wp, 34.6039430_wp, & & 27.0775160_wp, 21.2059700_wp, 16.8636310_wp, 13.6742900_wp, & & 11.3067400_wp, 9.5188430_wp, 8.1427680_wp, 7.0635060_wp, & & 5.5024820_wp, 4.4452150_wp, 3.6909720_wp, 3.1298080_wp, & & 2.6978790_wp, 1.9604550_wp, 1.4994800_wp, 0.9643160_wp, & & 0.6723070_wp, 0.3350840_wp, 0.1989840_wp / ! REF SbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 51) / 0.23470973824995_wp / data refh (4, 51) / -0.07823657941665_wp / data gffq (4, 51) / -0.00985357197761_wp / data gffh (4, 51) / 0.00328452399254_wp / data dftq (4, 51) / 0.12434700000000_wp / data dfth (4, 51) / -0.04144666666667_wp / data pbcq (4, 51) / 0.23470973824995_wp / data pbch (4, 51) / -0.07823657941665_wp / data clsq (4, 51) / -0.00985357197761_wp / data clsh (4, 51) / 0.00328452399254_wp / data hcount (4, 51) / 3.00000000000000_wp / data ascale (4, 51) / 1.00000000000000_wp / data refcovcn(4, 51) / 2.81393944504634_wp / data refcn (4, 51) / 2.93146774469466_wp / data refsys (4, 51) / 1 / data alphaiw(:,4, 51) / & & 46.7552750_wp, 45.8323020_wp, 43.3346180_wp, 36.0394380_wp, & & 28.7272660_wp, 22.7845200_wp, 18.2688140_wp, 14.8903330_wp, & & 12.3496050_wp, 10.4129670_wp, 8.9123290_wp, 7.7296420_wp, & & 6.0113260_wp, 4.8438310_wp, 4.0103740_wp, 3.3908020_wp, & & 2.9147740_wp, 2.1053690_wp, 1.6027900_wp, 1.0241710_wp, & & 0.7112070_wp, 0.3526470_wp, 0.2089120_wp / data refn(51) / 4 / ! REF Te - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 52) / 0.00000000000001_wp / data refh (1, 52) / 0.00000000000000_wp / data gffq (1, 52) / 0.00000000000000_wp / data gffh (1, 52) / 0.00000000000000_wp / data dftq (1, 52) / 0.00000000000001_wp / data dfth (1, 52) / 0.00000000000000_wp / data pbcq (1, 52) / 0.00000000000001_wp / data pbch (1, 52) / 0.00000000000000_wp / data clsq (1, 52) / 0.00000000000000_wp / data clsh (1, 52) / 0.00000000000000_wp / data hcount (1, 52) / 0.00000000000000_wp / data ascale (1, 52) / 1.00000000000000_wp / data refcovcn(1, 52) / 0.00000000000000_wp / data refcn (1, 52) / 0.00000000000000_wp / data refsys (1, 52) / 1 / data alphaiw(:,1, 52) / & & 38.7558670_wp, 37.8891050_wp, 35.5765770_wp, 29.0541470_wp, & & 22.7985480_wp, 17.8842260_wp, 14.2354170_wp, 11.5477160_wp, & & 9.5486370_wp, 8.0375580_wp, 6.8745420_wp, 5.9631130_wp, & & 4.6477480_wp, 3.7603970_wp, 3.1299390_wp, 2.6624490_wp, & & 2.3034360_wp, 1.6910060_wp, 1.3067460_wp, 0.8554460_wp, & & 0.6045040_wp, 0.3075880_wp, 0.1846460_wp / ! REF TeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 52) / -0.00520338227711_wp / data refh (2, 52) / 0.00520338227710_wp / data gffq (2, 52) / -0.09115200126999_wp / data gffh (2, 52) / 0.09115200126999_wp / data dftq (2, 52) / -0.01560200000000_wp / data dfth (2, 52) / 0.01560400000000_wp / data pbcq (2, 52) / -0.00520338227711_wp / data pbch (2, 52) / 0.00520338227710_wp / data clsq (2, 52) / -0.09115200126999_wp / data clsh (2, 52) / 0.09115200126999_wp / data hcount (2, 52) / 1.00000000000000_wp / data ascale (2, 52) / 1.00000000000000_wp / data refcovcn(2, 52) / 0.94900106848812_wp / data refcn (2, 52) / 0.98114838477859_wp / data refsys (2, 52) / 1 / data alphaiw(:,2, 52) / & & 41.2800660_wp, 40.4036870_wp, 38.0648030_wp, 31.4147320_wp, & & 24.9165410_wp, 19.7095440_wp, 15.7789570_wp, 12.8463230_wp, & & 10.6436490_wp, 8.9662810_wp, 7.6680330_wp, 6.6463830_wp, & & 5.1661270_wp, 4.1647840_wp, 3.4530650_wp, 2.9259730_wp, & & 2.5221220_wp, 1.8367870_wp, 1.4105310_wp, 0.9154730_wp, & & 0.6434690_wp, 0.3251430_wp, 0.1945560_wp / ! REF TeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 52) / -0.00151877920060_wp / data refh (3, 52) / 0.00075938960030_wp / data gffq (3, 52) / -0.09678003345023_wp / data gffh (3, 52) / 0.04839001672511_wp / data dftq (3, 52) / -0.03860500000000_wp / data dfth (3, 52) / 0.01930100000000_wp / data pbcq (3, 52) / -0.00151877920060_wp / data pbch (3, 52) / 0.00075938960030_wp / data clsq (3, 52) / -0.09678003345023_wp / data clsh (3, 52) / 0.04839001672511_wp / data hcount (3, 52) / 2.00000000000000_wp / data ascale (3, 52) / 1.00000000000000_wp / data refcovcn(3, 52) / 1.89954395376061_wp / data refcn (3, 52) / 1.96387521222899_wp / data refsys (3, 52) / 1 / data alphaiw(:,3, 52) / & & 43.3767540_wp, 42.5220370_wp, 40.2233370_wp, 33.5679210_wp, & & 26.9051580_wp, 21.4529440_wp, 17.2695530_wp, 14.1098870_wp, & & 11.7148730_wp, 9.8784450_wp, 8.4497140_wp, 7.3210330_wp, & & 5.6796140_wp, 4.5661840_wp, 3.7742540_wp, 3.1881760_wp, & & 2.7398680_wp, 1.9821020_wp, 1.5140480_wp, 0.9753820_wp, & & 0.6823680_wp, 0.3426700_wp, 0.2044490_wp / data refn(52) / 3 / ! REF I - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 53) / 0.00000000000001_wp / data refh (1, 53) / 0.00000000000000_wp / data gffq (1, 53) / 0.00000000000000_wp / data gffh (1, 53) / 0.00000000000000_wp / data dftq (1, 53) / 0.00000000000001_wp / data dfth (1, 53) / 0.00000000000000_wp / data pbcq (1, 53) / 0.00000000000001_wp / data pbch (1, 53) / 0.00000000000000_wp / data clsq (1, 53) / 0.00000000000000_wp / data clsh (1, 53) / 0.00000000000000_wp / data hcount (1, 53) / 0.00000000000000_wp / data ascale (1, 53) / 1.00000000000000_wp / data refcovcn(1, 53) / 0.00000000000000_wp / data refcn (1, 53) / 0.00000000000000_wp / data refsys (1, 53) / 1 / data alphaiw(:,1, 53) / & & 32.5364480_wp, 32.0135530_wp, 30.5701660_wp, 26.1371840_wp, & & 21.4024280_wp, 17.3505230_wp, 14.1439250_wp, 11.6664030_wp, & & 9.7557500_wp, 8.2712240_wp, 7.1046010_wp, 6.1759850_wp, & & 4.8153900_wp, 3.8867100_wp, 3.2241390_wp, 2.7330620_wp, & & 2.3571070_wp, 1.7206990_wp, 1.3260350_wp, 0.8674990_wp, & & 0.6140980_wp, 0.3141040_wp, 0.1892860_wp / ! REF IH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 53) / -0.18609272966361_wp / data refh (2, 53) / 0.18609272966361_wp / data gffq (2, 53) / -0.13740767685282_wp / data gffh (2, 53) / 0.13740767685282_wp / data dftq (2, 53) / -0.07928000000000_wp / data dfth (2, 53) / 0.07928200000000_wp / data pbcq (2, 53) / -0.18609272966361_wp / data pbch (2, 53) / 0.18609272966361_wp / data clsq (2, 53) / -0.13740767685282_wp / data clsh (2, 53) / 0.13740767685282_wp / data hcount (2, 53) / 1.00000000000000_wp / data ascale (2, 53) / 1.00000000000000_wp / data refcovcn(2, 53) / 0.91239969640123_wp / data refcn (2, 53) / 0.99682171802295_wp / data refsys (2, 53) / 1 / data alphaiw(:,2, 53) / & & 35.5939760_wp, 35.0391840_wp, 33.5058920_wp, 28.7725970_wp, & & 23.6664920_wp, 19.2510560_wp, 15.7268020_wp, 12.9864250_wp, & & 10.8631350_wp, 9.2076450_wp, 7.9032670_wp, 6.8629800_wp, & & 5.3359890_wp, 4.2925500_wp, 3.5482480_wp, 2.9972560_wp, & & 2.5762480_wp, 1.8666410_wp, 1.4298640_wp, 0.9275130_wp, & & 0.6530570_wp, 0.3316710_wp, 0.1992050_wp / data refn(53) / 2 / ! REF 1e - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 54) / -0.00000000000000_wp / data refh (1, 54) / 0.00000000000000_wp / data gffq (1, 54) / 0.00000000000000_wp / data gffh (1, 54) / 0.00000000000000_wp / data dftq (1, 54) / -0.00000000000000_wp / data dfth (1, 54) / 0.00000000000000_wp / data pbcq (1, 54) / -0.00000000000000_wp / data pbch (1, 54) / 0.00000000000000_wp / data clsq (1, 54) / 0.00000000000000_wp / data clsh (1, 54) / 0.00000000000000_wp / data hcount (1, 54) / 0.00000000000000_wp / data ascale (1, 54) / 1.00000000000000_wp / data refcovcn(1, 54) / 0.00000000000000_wp / data refcn (1, 54) / 0.00000000000000_wp / data refsys (1, 54) / 1 / data alphaiw(:,1, 54) / & & 27.3277050_wp, 27.0110760_wp, 26.1157860_wp, 23.1734500_wp, & & 19.7140260_wp, 16.4952160_wp, 13.7782840_wp, 11.5745650_wp, & & 9.8106950_wp, 8.3998660_wp, 7.2654260_wp, 6.3458240_wp, & & 4.9718440_wp, 4.0169210_wp, 3.3286250_wp, 2.8159860_wp, & & 2.4230090_wp, 1.7595470_wp, 1.3513270_wp, 0.8819580_wp, & & 0.6246870_wp, 0.3206970_wp, 0.1938380_wp / data refn(54) / 1 / ! REF Cs - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 55) / 0.0_wp / data refh (1, 55) / 0.00000000000000_wp / data gffq (1, 55) / 0.00000000000000_wp / data gffh (1, 55) / 0.00000000000000_wp / data dftq (1, 55) / 0.0_wp / data dfth (1, 55) / 0.00000000000000_wp / data pbcq (1, 55) / 0.0_wp / data pbch (1, 55) / 0.00000000000000_wp / data clsq (1, 55) / 0.00000000000000_wp / data clsh (1, 55) / 0.00000000000000_wp / data hcount (1, 55) / 0.00000000000000_wp / data ascale (1, 55) / 1.00000000000000_wp / data refcovcn(1, 55) / 0.00000000000000_wp / data refcn (1, 55) / 0.00000000000000_wp / data refsys (1, 55) / 1 / data alphaiw(:,1, 55) / & & 537.0897540_wp, 251.2031120_wp, 104.6716850_wp, 40.1908390_wp, & & 24.9381150_wp, 18.3967650_wp, 14.5779860_wp, 11.9651660_wp, & & 10.0264350_wp, 8.5234170_wp, 7.3270290_wp, 6.3574360_wp, & & 4.8990430_wp, 3.8742590_wp, 3.1301840_wp, 2.5751510_wp, & & 2.1515440_wp, 1.4501300_wp, 1.0384390_wp, 0.6036570_wp, & & 0.3927120_wp, 0.1776630_wp, 0.1006850_wp / ! REF CsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 55) / 0.44073166763575_wp / data refh (2, 55) / -0.44073166763575_wp / data gffq (2, 55) / 0.46524059775602_wp / data gffh (2, 55) / -0.46524059775602_wp / data dftq (2, 55) / 0.44691000000000_wp / data dfth (2, 55) / -0.44691400000000_wp / data pbcq (2, 55) / 0.44073166763575_wp / data pbch (2, 55) / -0.44073166763575_wp / data clsq (2, 55) / 0.46524059775602_wp / data clsh (2, 55) / -0.46524059775602_wp / data hcount (2, 55) / 1.00000000000000_wp / data ascale (2, 55) / 1.00000000000000_wp / data refcovcn(2, 55) / 0.78131762864252_wp / data refcn (2, 55) / 0.99085899461464_wp / data refsys (2, 55) / 1 / data alphaiw(:,2, 55) / & & 65.7018290_wp, 59.8918430_wp, 49.3703130_wp, 33.8726930_wp, & & 25.2509890_wp, 19.8576040_wp, 16.1061580_wp, 13.3278610_wp, & & 11.1931740_wp, 9.5136360_wp, 8.1692610_wp, 7.0782580_wp, & & 5.4392600_wp, 4.2914390_wp, 3.4609450_wp, 2.8433200_wp, & & 2.3731020_wp, 1.5968080_wp, 1.1424900_wp, 0.6636650_wp, & & 0.4316520_wp, 0.1952610_wp, 0.1106580_wp / ! REF Cs4Cl4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 55) / 0.68068249931321_wp / data refh (3, 55) / -0.68068249931321_wp / data gffq (3, 55) / 0.60500000000000_wp / data gffh (3, 55) / -0.60500000000000_wp / data dftq (3, 55) / 0.68068249931321_wp / data dfth (3, 55) / -0.68068249931321_wp / data pbcq (3, 55) / 0.49200000000000_wp / data pbch (3, 55) / -0.49200000000000_wp / data clsq (3, 55) / 0.49200000000000_wp / data clsh (3, 55) / -0.49200000000000_wp / data hcount (3, 55) / 4.00000000000000_wp / data ascale (3, 55) / 0.25000000000000_wp / data refcovcn(3, 55) / 13.94000000000000_wp / data refcn (3, 55) / 16.33600000000000_wp / data refsys (3, 55) / 17 / data alphaiw(:,3, 55) / & & 159.0053270_wp, 157.1436212_wp, 151.9731787_wp, 135.7037659_wp, & & 117.3153187_wp, 100.2482652_wp, 85.4662885_wp, 73.0126871_wp, & & 62.6425221_wp, 54.0415555_wp, 46.9052446_wp, 40.9663710_wp, & & 31.8279948_wp, 25.2977404_wp, 20.5185492_wp, 16.9398730_wp, & & 14.2032476_wp, 9.6642916_wp, 6.9942505_wp, 4.1611863_wp, & & 2.7731001_wp, 1.3285730_wp, 0.7903369_wp / data refn(55) / 3 / ! REF Ba - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 56) / 0.0_wp / data refh (1, 56) / 0.00000000000000_wp / data gffq (1, 56) / 0.00000000000000_wp / data gffh (1, 56) / 0.00000000000000_wp / data dftq (1, 56) / 0.0_wp / data dfth (1, 56) / 0.00000000000000_wp / data pbcq (1, 56) / 0.0_wp / data pbch (1, 56) / 0.00000000000000_wp / data clsq (1, 56) / 0.00000000000000_wp / data clsh (1, 56) / 0.00000000000000_wp / data hcount (1, 56) / 0.00000000000000_wp / data ascale (1, 56) / 1.00000000000000_wp / data refcovcn(1, 56) / 0.00000000000000_wp / data refcn (1, 56) / 0.00000000000000_wp / data refsys (1, 56) / 1 / data alphaiw(:,1, 56) / & & 288.2408830_wp, 220.1240810_wp, 131.4902760_wp, 55.2586600_wp, & & 31.5893280_wp, 21.6257080_wp, 16.3339130_wp, 13.0455460_wp, & & 10.7783530_wp, 9.1050960_wp, 7.8133370_wp, 6.7850620_wp, & & 5.2566000_wp, 4.1863800_wp, 3.4065330_wp, 2.8211540_wp, & & 2.3711900_wp, 1.6174560_wp, 1.1682080_wp, 0.6862840_wp, & & 0.4490360_wp, 0.2044320_wp, 0.1161510_wp / ! REF BaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 56) / 0.39462085293344_wp / data refh (2, 56) / -0.39462085293344_wp / data gffq (2, 56) / 0.42198236936188_wp / data gffh (2, 56) / -0.42198236936188_wp / data dftq (2, 56) / 0.34401400000000_wp / data dfth (2, 56) / -0.34401600000000_wp / data pbcq (2, 56) / 0.39462085293344_wp / data pbch (2, 56) / -0.39462085293344_wp / data clsq (2, 56) / 0.42198236936188_wp / data clsh (2, 56) / -0.42198236936188_wp / data hcount (2, 56) / 1.00000000000000_wp / data ascale (2, 56) / 1.00000000000000_wp / data refcovcn(2, 56) / 0.78501458609867_wp / data refcn (2, 56) / 0.97966156728304_wp / data refsys (2, 56) / 1 / data alphaiw(:,2, 56) / & & 309.5716070_wp, 175.3545830_wp, 94.6066250_wp, 46.0830780_wp, & & 30.0147260_wp, 22.0684410_wp, 17.2886740_wp, 14.0639130_wp, & & 11.7253160_wp, 9.9472460_wp, 8.5510400_wp, 7.4290820_wp, & & 5.7511370_wp, 4.5735640_wp, 3.7161310_wp, 3.0735940_wp, & & 2.5806020_wp, 1.7570230_wp, 1.2676610_wp, 0.7440160_wp, & & 0.4866820_wp, 0.2215860_wp, 0.1259200_wp / ! REF BaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 56) / 0.56717887047949_wp / data refh (3, 56) / -0.28358943523975_wp / data gffq (3, 56) / 0.63397117832958_wp / data gffh (3, 56) / -0.31698558916479_wp / data dftq (3, 56) / 0.80245000000000_wp / data dfth (3, 56) / -0.40123000000000_wp / data pbcq (3, 56) / 0.56717887047949_wp / data pbch (3, 56) / -0.28358943523975_wp / data clsq (3, 56) / 0.63397117832958_wp / data clsh (3, 56) / -0.31698558916479_wp / data hcount (3, 56) / 2.00000000000000_wp / data ascale (3, 56) / 1.00000000000000_wp / data refcovcn(3, 56) / 1.47819220471197_wp / data refcn (3, 56) / 1.84668170996467_wp / data refsys (3, 56) / 1 / data alphaiw(:,3, 56) / & & 66.9605790_wp, 63.0034800_wp, 54.8221920_wp, 39.7272000_wp, & & 29.6372990_wp, 23.0260300_wp, 18.4860590_wp, 15.2106190_wp, & & 12.7502140_wp, 10.8439290_wp, 9.3316440_wp, 8.1096160_wp, & & 6.2753070_wp, 4.9860280_wp, 4.0475020_wp, 3.3448150_wp, & & 2.8062400_wp, 1.9080120_wp, 1.3753850_wp, 0.8064740_wp, & & 0.5272920_wp, 0.2399460_wp, 0.1363100_wp / ! REF Ba4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 56) / 0.62956728884112 / data refh (4, 56) / -0.62956728884112 / data gffq (4, 56) / 0.82000000000000 / data gffh (4, 56) / -0.82000000000000 / data dftq (4, 56) / 0.62956728884112 / data dfth (4, 56) / -0.62956728884112 / data pbcq (4, 56) / 0.52800000000000 / data pbch (4, 56) / -0.52800000000000 / data clsq (4, 56) / 0.52800000000000 / data clsh (4, 56) / -0.52800000000000 / data hcount (4, 56) / 4.00000000000000 / data ascale (4, 56) / 0.25000000000000 / data refcovcn(4, 56) / 14.67700000000000 / data refcn (4, 56) / 17.41200000000000 / data refsys (4, 56) / 9 / data alphaiw(:,4, 56) / & & 155.5094396_wp, 152.2957198_wp, 143.9110133_wp, 121.2148688_wp, & & 100.0521440_wp, 83.2245940_wp, 70.1280996_wp, 60.7626607_wp, & & 51.5155269_wp, 44.7636011_wp, 39.1938022_wp, 34.5522205_wp, & & 27.3444515_wp, 22.1012480_wp, 18.1884416_wp, 15.2025580_wp, & & 12.8788334_wp, 8.9266992_wp, 6.5294153_wp, 3.9103194_wp, & & 2.5946296_wp, 1.2081345_wp, 0.6957280_wp / data refn(56) / 4 / ! REF La - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 57) / -0.00000000016424_wp / data refh (1, 57) / 0.00000000000000_wp / data gffq (1, 57) / 0.00000000000000_wp / data gffh (1, 57) / 0.00000000000000_wp / data dftq (1, 57) / -0.00000000016424_wp / data dfth (1, 57) / 0.00000000000000_wp / data pbcq (1, 57) / -0.00000000016424_wp / data pbch (1, 57) / 0.00000000000000_wp / data clsq (1, 57) / 0.00000000000000_wp / data clsh (1, 57) / 0.00000000000000_wp / data hcount (1, 57) / 0.00000000000000_wp / data ascale (1, 57) / 1.00000000000000_wp / data refcovcn(1, 57) / 0.00000000000000_wp / data refcn (1, 57) / 0.00000000000000_wp / data refsys (1, 57) / 1 / data alphaiw(:,1, 57) / & & 215.8140220_wp, 176.8449270_wp, 118.3158760_wp, 56.5506640_wp, & & 33.7025040_wp, 23.2152200_wp, 17.4335570_wp, 13.8111350_wp, & & 11.3289880_wp, 9.5173300_wp, 8.1343090_wp, 7.0437020_wp, & & 5.4382140_wp, 4.3231050_wp, 3.5139470_wp, 2.9079640_wp, & & 2.4428210_wp, 1.6648090_wp, 1.2017740_wp, 0.7056550_wp, & & 0.4616280_wp, 0.2101180_wp, 0.1193250_wp / ! REF LaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 57) / 0.14182729573672_wp / data refh (2, 57) / -0.07091364828303_wp / data gffq (2, 57) / 0.65599616057853_wp / data gffh (2, 57) / -0.32799808028927_wp / data dftq (2, 57) / 0.59641000000000_wp / data dfth (2, 57) / -0.29819600000000_wp / data pbcq (2, 57) / 0.14182729573672_wp / data pbch (2, 57) / -0.07091364828303_wp / data clsq (2, 57) / 0.65599616057853_wp / data clsh (2, 57) / -0.32799808028927_wp / data hcount (2, 57) / 2.00000000000000_wp / data ascale (2, 57) / 1.00000000000000_wp / data refcovcn(2, 57) / 1.60493415835961_wp / data refcn (2, 57) / 1.93733589109731_wp / data refsys (2, 57) / 1 / data alphaiw(:,2, 57) / & & 174.1703670_wp, 109.8104790_wp, 78.4184010_wp, 48.3320410_wp, & & 33.8987960_wp, 25.4468050_wp, 19.9742230_wp, 16.1822840_wp, & & 13.4194490_wp, 11.3279880_wp, 9.6974550_wp, 8.3967050_wp, & & 6.4683870_wp, 5.1269150_wp, 4.1557730_wp, 3.4309420_wp, & & 2.8764740_wp, 1.9535170_wp, 1.4072110_wp, 0.8245040_wp, & & 0.5388600_wp, 0.2450480_wp, 0.1391110_wp / ! REF LaH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 57) / 0.61948745805358_wp / data refh (3, 57) / -0.20649581935119_wp / data gffq (3, 57) / 0.83084860530330_wp / data gffh (3, 57) / -0.27694953510110_wp / data dftq (3, 57) / 0.90461800000000_wp / data dfth (3, 57) / -0.30154533333333_wp / data pbcq (3, 57) / 0.61948745805358_wp / data pbch (3, 57) / -0.20649581935119_wp / data clsq (3, 57) / 0.83084860530330_wp / data clsh (3, 57) / -0.27694953510110_wp / data hcount (3, 57) / 3.00000000000000_wp / data ascale (3, 57) / 1.00000000000000_wp / data refcovcn(3, 57) / 2.41715875994685_wp / data refcn (3, 57) / 2.91753935596640_wp / data refsys (3, 57) / 1 / data alphaiw(:,3, 57) / & & 66.6599540_wp, 64.3784460_wp, 58.7168170_wp, 45.1581050_wp, & & 34.3061210_wp, 26.6622110_wp, 21.2769290_wp, 17.3778510_wp, & & 14.4673110_wp, 12.2338560_wp, 10.4793230_wp, 9.0738430_wp, & & 6.9849920_wp, 5.5308960_wp, 4.4789930_wp, 3.6947640_wp, & & 3.0955470_wp, 2.0997350_wp, 1.5114130_wp, 0.8848790_wp, & & 0.5781220_wp, 0.2628230_wp, 0.1491850_wp / data refn(57) / 3 / ! REF CeH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 58) / 0.54768224095698_wp / data refh (1, 58) / -0.18256074698566_wp / data gffq (1, 58) / 0.78733393312177_wp / data gffh (1, 58) / -0.26244464437392_wp / data dftq (1, 58) / 0.54768224095698_wp / data dfth (1, 58) / -0.18256074698566_wp / data pbcq (1, 58) / 0.54768224095698_wp / data pbch (1, 58) / -0.18256074698566_wp / data clsq (1, 58) / 0.78733393312177_wp / data clsh (1, 58) / -0.26244464437392_wp / data hcount (1, 58) / 3.00000000000000_wp / data ascale (1, 58) / 1.00000000000000_wp / data refcovcn(1, 58) / 2.32446531201143_wp / data refcn (1, 58) / 2.79905712137645_wp / data refsys (1, 58) / 1 / data alphaiw(:,1, 58) / & & 63.1803350_wp, 60.8655150_wp, 55.6077000_wp, 42.9730420_wp, & & 32.8160560_wp, 25.6410650_wp, 20.5717660_wp, 16.8914020_wp, & & 14.1378050_wp, 12.0210120_wp, 10.3558470_wp, 9.0204850_wp, & & 7.0330480_wp, 5.6466750_wp, 4.6410990_wp, 3.8887730_wp, & & 3.3113370_wp, 2.3420650_wp, 1.7576480_wp, 1.1111050_wp, & & 0.7737220_wp, 0.3918750_wp, 0.2365100_wp / data refn(58) / 1 / ! REF Pr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 59) / -0.00000000021208_wp / data refh (1, 59) / 0.00000000000000_wp / data gffq (1, 59) / 0.00000000000000_wp / data gffh (1, 59) / 0.00000000000000_wp / data dftq (1, 59) / -0.00000000021208_wp / data dfth (1, 59) / 0.00000000000000_wp / data pbcq (1, 59) / -0.00000000021208_wp / data pbch (1, 59) / 0.00000000000000_wp / data clsq (1, 59) / 0.00000000000000_wp / data clsh (1, 59) / 0.00000000000000_wp / data hcount (1, 59) / 0.00000000000000_wp / data ascale (1, 59) / 1.00000000000000_wp / data refcovcn(1, 59) / 0.00000000000000_wp / data refcn (1, 59) / 0.00000000000000_wp / data refsys (1, 59) / 1 / data alphaiw(:,1, 59) / & & 253.6075830_wp, 185.3478080_wp, 117.3131200_wp, 51.4986990_wp, & & 29.5194860_wp, 20.1469030_wp, 15.2121030_wp, 12.1925180_wp, & & 10.1406100_wp, 8.6417550_wp, 7.4910100_wp, 6.5762820_wp, & & 5.2119620_wp, 4.2469660_wp, 3.5345800_wp, 2.9924220_wp, & & 2.5699090_wp, 1.8461480_wp, 1.3998220_wp, 0.8963550_wp, & & 0.6292150_wp, 0.3225380_wp, 0.1960510_wp / ! REF PrH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 59) / 0.56091390202022_wp / data refh (2, 59) / -0.18697130067341_wp / data gffq (2, 59) / 0.78255214121928_wp / data gffh (2, 59) / -0.26085071373976_wp / data dftq (2, 59) / 0.87928200000000_wp / data dfth (2, 59) / -0.29309766666667_wp / data pbcq (2, 59) / 0.56091390202022_wp / data pbch (2, 59) / -0.18697130067341_wp / data clsq (2, 59) / 0.78255214121928_wp / data clsh (2, 59) / -0.26085071373976_wp / data hcount (2, 59) / 3.00000000000000_wp / data ascale (2, 59) / 1.00000000000000_wp / data refcovcn(2, 59) / 2.44976242184767_wp / data refcn (2, 59) / 2.94245250980475_wp / data refsys (2, 59) / 1 / data alphaiw(:,2, 59) / & & 61.2373490_wp, 58.9335430_wp, 53.9743400_wp, 41.9343430_wp, & & 32.1281250_wp, 25.1481370_wp, 20.2000000_wp, 16.6031610_wp, & & 13.9109010_wp, 11.8406070_wp, 10.2112030_wp, 8.9035100_wp, & & 6.9541880_wp, 5.5908190_wp, 4.5991840_wp, 3.8553720_wp, & & 3.2832050_wp, 2.3202580_wp, 1.7385060_wp, 1.0952390_wp, & & 0.7607110_wp, 0.3842190_wp, 0.2318250_wp / data refn(59) / 2 / ! REF Nd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 60) / -0.00000000019384_wp / data refh (1, 60) / 0.00000000000000_wp / data gffq (1, 60) / 0.00000000000000_wp / data gffh (1, 60) / 0.00000000000000_wp / data dftq (1, 60) / -0.00000000019384_wp / data dfth (1, 60) / 0.00000000000000_wp / data pbcq (1, 60) / -0.00000000019384_wp / data pbch (1, 60) / 0.00000000000000_wp / data clsq (1, 60) / 0.00000000000000_wp / data clsh (1, 60) / 0.00000000000000_wp / data hcount (1, 60) / 0.00000000000000_wp / data ascale (1, 60) / 1.00000000000000_wp / data refcovcn(1, 60) / 0.00000000000000_wp / data refcn (1, 60) / 0.00000000000000_wp / data refsys (1, 60) / 1 / data alphaiw(:,1, 60) / & & 224.5762180_wp, 179.2684400_wp, 114.5509860_wp, 50.7711900_wp, & & 29.0959830_wp, 19.8086410_wp, 14.9251210_wp, 11.9483050_wp, & & 9.9338740_wp, 8.4673600_wp, 7.3439400_wp, 6.4519280_wp, & & 5.1215350_wp, 4.1790220_wp, 3.4814770_wp, 2.9491840_wp, & & 2.5333290_wp, 1.8187150_wp, 1.3768350_wp, 0.8783290_wp, & & 0.6146620_wp, 0.3138300_wp, 0.1905480_wp / ! REF NdH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 60) / 0.57175663319949_wp / data refh (2, 60) / -0.19058554439983_wp / data gffq (2, 60) / 0.78608430866652_wp / data gffh (2, 60) / -0.26202810288884_wp / data dftq (2, 60) / 0.87300100000000_wp / data dfth (2, 60) / -0.29100533333333_wp / data pbcq (2, 60) / 0.57175663319949_wp / data pbch (2, 60) / -0.19058554439983_wp / data clsq (2, 60) / 0.78608430866652_wp / data clsh (2, 60) / -0.26202810288884_wp / data hcount (2, 60) / 3.00000000000000_wp / data ascale (2, 60) / 1.00000000000000_wp / data refcovcn(2, 60) / 2.45621204848065_wp / data refcn (2, 60) / 2.94550013327159_wp / data refsys (2, 60) / 1 / data alphaiw(:,2, 60) / & & 59.8908920_wp, 57.8663720_wp, 53.0214580_wp, 41.2308960_wp, & & 31.6026170_wp, 24.7396280_wp, 19.8738380_wp, 16.3389450_wp, & & 13.6950980_wp, 11.6632880_wp, 10.0646540_wp, 8.7815920_wp, & & 6.8677690_wp, 5.5271730_wp, 4.5502380_wp, 3.8160260_wp, & & 3.2502340_wp, 2.2958240_wp, 1.7180490_wp, 1.0790660_wp, & & 0.7475530_wp, 0.3762800_wp, 0.2268030_wp / data refn(60) / 2 / ! REF Pm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 61) / -0.00000000047809_wp / data refh (1, 61) / 0.00000000000000_wp / data gffq (1, 61) / 0.00000000000000_wp / data gffh (1, 61) / 0.00000000000000_wp / data dftq (1, 61) / -0.00000000047809_wp / data dfth (1, 61) / 0.00000000000000_wp / data pbcq (1, 61) / -0.00000000047809_wp / data pbch (1, 61) / 0.00000000000000_wp / data clsq (1, 61) / 0.00000000000000_wp / data clsh (1, 61) / 0.00000000000000_wp / data hcount (1, 61) / 0.00000000000000_wp / data ascale (1, 61) / 1.00000000000000_wp / data refcovcn(1, 61) / 0.00000000000000_wp / data refcn (1, 61) / 0.00000000000000_wp / data refsys (1, 61) / 1 / data alphaiw(:,1, 61) / & & 216.5540280_wp, 174.0685600_wp, 112.0657200_wp, 49.9521540_wp, & & 28.5964740_wp, 19.4194800_wp, 14.6027420_wp, 11.6781260_wp, & & 9.7072940_wp, 8.2773840_wp, 7.1844350_wp, 6.3175570_wp, & & 5.0245550_wp, 4.1068450_wp, 3.4257530_wp, 2.9044660_wp, & & 2.4960780_wp, 1.7917290_wp, 1.3546830_wp, 0.8610840_wp, & & 0.6005800_wp, 0.3050960_wp, 0.1848870_wp / ! REF PmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 61) / 0.57848494573230_wp / data refh (2, 61) / -0.19282831524410_wp / data gffq (2, 61) / 0.79124653412356_wp / data gffh (2, 61) / -0.26374884470785_wp / data dftq (2, 61) / 0.88544700000000_wp / data dfth (2, 61) / -0.29514800000000_wp / data pbcq (2, 61) / 0.57848494573230_wp / data pbch (2, 61) / -0.19282831524410_wp / data clsq (2, 61) / 0.79124653412356_wp / data clsh (2, 61) / -0.26374884470785_wp / data hcount (2, 61) / 3.00000000000000_wp / data ascale (2, 61) / 1.00000000000000_wp / data refcovcn(2, 61) / 2.45653273553474_wp / data refcn (2, 61) / 2.94127110730758_wp / data refsys (2, 61) / 1 / data alphaiw(:,2, 61) / & & 57.9857080_wp, 56.0520210_wp, 51.4036550_wp, 40.1715870_wp, & & 30.9043600_wp, 24.2360810_wp, 19.4864830_wp, 16.0303390_wp, & & 13.4446280_wp, 11.4577250_wp, 9.8945360_wp, 8.6397290_wp, & & 6.7667310_wp, 5.4526280_wp, 4.4930820_wp, 3.7704490_wp, & & 3.2125050_wp, 2.2688980_wp, 1.6962120_wp, 1.0622980_wp, & & 0.7339400_wp, 0.3678790_wp, 0.2213700_wp / data refn(61) / 2 / ! REF Sm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 62) / -0.00000000067069_wp / data refh (1, 62) / 0.00000000000000_wp / data gffq (1, 62) / 0.00000000000000_wp / data gffh (1, 62) / 0.00000000000000_wp / data dftq (1, 62) / -0.00000000067069_wp / data dfth (1, 62) / 0.00000000000000_wp / data pbcq (1, 62) / -0.00000000067069_wp / data pbch (1, 62) / 0.00000000000000_wp / data clsq (1, 62) / 0.00000000000000_wp / data clsh (1, 62) / 0.00000000000000_wp / data hcount (1, 62) / 0.00000000000000_wp / data ascale (1, 62) / 1.00000000000000_wp / data refcovcn(1, 62) / 0.00000000000000_wp / data refcn (1, 62) / 0.00000000000000_wp / data refsys (1, 62) / 1 / data alphaiw(:,1, 62) / & & 209.4821630_wp, 169.3264270_wp, 109.7496270_wp, 49.1677750_wp, & & 28.1221600_wp, 19.0508730_wp, 14.2954700_wp, 11.4178440_wp, & & 9.4862320_wp, 8.0895200_wp, 7.0245330_wp, 6.1810260_wp, & & 4.9234940_wp, 4.0299890_wp, 3.3654240_wp, 2.8555240_wp, & & 2.4550980_wp, 1.7622060_wp, 1.3308620_wp, 0.8430750_wp, & & 0.5860700_wp, 0.2961160_wp, 0.1790130_wp / ! REF SmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 62) / 0.58363743729144_wp / data refh (2, 62) / -0.19454581243048_wp / data gffq (2, 62) / 0.78972506109909_wp / data gffh (2, 62) / -0.26324168703303_wp / data dftq (2, 62) / 0.87510600000000_wp / data dfth (2, 62) / -0.29170100000000_wp / data pbcq (2, 62) / 0.58363743729144_wp / data pbch (2, 62) / -0.19454581243048_wp / data clsq (2, 62) / 0.78972506109909_wp / data clsh (2, 62) / -0.26324168703303_wp / data hcount (2, 62) / 3.00000000000000_wp / data ascale (2, 62) / 1.00000000000000_wp / data refcovcn(2, 62) / 2.45472309204146_wp / data refcn (2, 62) / 2.92998749109076_wp / data refsys (2, 62) / 1 / data alphaiw(:,2, 62) / & & 60.4975550_wp, 56.8914260_wp, 51.7310830_wp, 40.1100700_wp, & & 30.7211290_wp, 24.0196790_wp, 19.2720050_wp, 15.8320160_wp, & & 13.2674100_wp, 11.3021990_wp, 9.7592770_wp, 8.5225050_wp, & & 6.6783810_wp, 5.3848030_wp, 4.4395640_wp, 3.7268880_wp, & & 3.1759310_wp, 2.2423610_wp, 1.6746190_wp, 1.0457120_wp, & & 0.7204260_wp, 0.3593990_wp, 0.2157950_wp / data refn(62) / 2 / ! REF Eu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 63) / -0.00000000029832_wp / data refh (1, 63) / 0.00000000000000_wp / data gffq (1, 63) / 0.00000000000000_wp / data gffh (1, 63) / 0.00000000000000_wp / data dftq (1, 63) / -0.00000000029832_wp / data dfth (1, 63) / 0.00000000000000_wp / data pbcq (1, 63) / -0.00000000029832_wp / data pbch (1, 63) / 0.00000000000000_wp / data clsq (1, 63) / 0.00000000000000_wp / data clsh (1, 63) / 0.00000000000000_wp / data hcount (1, 63) / 0.00000000000000_wp / data ascale (1, 63) / 1.00000000000000_wp / data refcovcn(1, 63) / 0.00000000000000_wp / data refcn (1, 63) / 0.00000000000000_wp / data refsys (1, 63) / 1 / data alphaiw(:,1, 63) / & & 203.2111900_wp, 165.0774090_wp, 107.6941350_wp, 48.4835280_wp, & & 27.7173710_wp, 18.7379040_wp, 14.0329820_wp, 11.1932480_wp, & & 9.2933470_wp, 7.9237680_wp, 6.8819260_wp, 6.0580060_wp, & & 4.8307140_wp, 3.9582910_wp, 3.3084100_wp, 2.8088210_wp, & & 2.4157350_wp, 1.7336990_wp, 1.3079430_wp, 0.8259450_wp, & & 0.5723790_wp, 0.2877150_wp, 0.1735300_wp / ! REF EuH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 63) / 0.14255010862838_wp / data refh (2, 63) / -0.07127505431420_wp / data gffq (2, 63) / 0.65326281414848_wp / data gffh (2, 63) / -0.32663140707424_wp / data dftq (2, 63) / 0.65370700000000_wp / data dfth (2, 63) / -0.32684400000000_wp / data pbcq (2, 63) / 0.14255010862838_wp / data pbch (2, 63) / -0.07127505431420_wp / data clsq (2, 63) / 0.65326281414848_wp / data clsh (2, 63) / -0.32663140707424_wp / data hcount (2, 63) / 2.00000000000000_wp / data ascale (2, 63) / 1.00000000000000_wp / data refcovcn(2, 63) / 1.53272635693059_wp / data refcn (2, 63) / 1.82859934010382_wp / data refsys (2, 63) / 1 / data alphaiw(:,2, 63) / & & 58.3846820_wp, 55.5074830_wp, 48.9596600_wp, 35.5239180_wp, & & 26.2422590_wp, 20.2406920_wp, 16.2113610_wp, 13.3691670_wp, & & 11.2734740_wp, 9.6705860_wp, 8.4080470_wp, 7.3900200_wp, & & 5.8559040_wp, 4.7635490_wp, 3.9543760_wp, 3.3370760_wp, & & 2.8551160_wp, 2.0281870_wp, 1.5187450_wp, 0.9491330_wp, & & 0.6530540_wp, 0.3246600_wp, 0.1946040_wp / data refn(63) / 2 / ! REF Gd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 64) / -0.00000000020011_wp / data refh (1, 64) / 0.00000000000000_wp / data gffq (1, 64) / 0.00000000000000_wp / data gffh (1, 64) / 0.00000000000000_wp / data dftq (1, 64) / -0.00000000020011_wp / data dfth (1, 64) / 0.00000000000000_wp / data pbcq (1, 64) / -0.00000000020011_wp / data pbch (1, 64) / 0.00000000000000_wp / data clsq (1, 64) / 0.00000000000000_wp / data clsh (1, 64) / 0.00000000000000_wp / data hcount (1, 64) / 0.00000000000000_wp / data ascale (1, 64) / 1.00000000000000_wp / data refcovcn(1, 64) / 0.00000000000000_wp / data refcn (1, 64) / 0.00000000000000_wp / data refsys (1, 64) / 1 / data alphaiw(:,1, 64) / & & 141.8420640_wp, 116.8571040_wp, 82.4531150_wp, 42.8638860_wp, & & 26.4230410_wp, 18.5963810_wp, 14.2465310_wp, 11.5139220_wp, & & 9.6332520_wp, 8.2500980_wp, 7.1830900_wp, 6.3311290_wp, & & 5.0514610_wp, 4.1367300_wp, 3.4541820_wp, 2.9295050_wp, & & 2.5169890_wp, 1.8023770_wp, 1.3572570_wp, 0.8545860_wp, & & 0.5909780_wp, 0.2962180_wp, 0.1784510_wp / ! REF GdH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 64) / 0.58503142163331_wp / data refh (2, 64) / -0.19501047387777_wp / data gffq (2, 64) / 0.78994446367069_wp / data gffh (2, 64) / -0.26331482122356_wp / data dftq (2, 64) / 0.81693300000000_wp / data dfth (2, 64) / -0.27231133333333_wp / data pbcq (2, 64) / 0.58503142163331_wp / data pbch (2, 64) / -0.19501047387777_wp / data clsq (2, 64) / 0.78994446367069_wp / data clsh (2, 64) / -0.26331482122356_wp / data hcount (2, 64) / 3.00000000000000_wp / data ascale (2, 64) / 1.00000000000000_wp / data refcovcn(2, 64) / 2.41754019361739_wp / data refcn (2, 64) / 2.87315743546354_wp / data refsys (2, 64) / 1 / data alphaiw(:,2, 64) / & & 59.9521870_wp, 57.6299620_wp, 52.3452910_wp, 40.4588930_wp, & & 30.8901980_wp, 24.0499010_wp, 19.2156040_wp, 15.7302290_wp, & & 13.1464310_wp, 11.1770130_wp, 9.6378050_wp, 8.4085080_wp, & & 6.5823240_wp, 5.3050770_wp, 4.3727770_wp, 3.6698530_wp, & & 3.1261280_wp, 2.2035920_wp, 1.6416690_wp, 1.0191840_wp, & & 0.6982840_wp, 0.3451090_wp, 0.2062760_wp / data refn(64) / 2 / ! REF Tb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 65) / -0.00000000017383_wp / data refh (1, 65) / 0.00000000000000_wp / data gffq (1, 65) / 0.00000000000000_wp / data gffh (1, 65) / 0.00000000000000_wp / data dftq (1, 65) / -0.00000000017383_wp / data dfth (1, 65) / 0.00000000000000_wp / data pbcq (1, 65) / -0.00000000017383_wp / data pbch (1, 65) / 0.00000000000000_wp / data clsq (1, 65) / 0.00000000000000_wp / data clsh (1, 65) / 0.00000000000000_wp / data hcount (1, 65) / 0.00000000000000_wp / data ascale (1, 65) / 1.00000000000000_wp / data refcovcn(1, 65) / 0.00000000000000_wp / data refcn (1, 65) / 0.00000000000000_wp / data refsys (1, 65) / 1 / data alphaiw(:,1, 65) / & & 229.3015960_wp, 148.7572060_wp, 83.8992590_wp, 37.7525280_wp, & & 23.0411680_wp, 16.4030610_wp, 12.7361960_wp, 10.4183080_wp, & & 8.8072510_wp, 7.6095540_wp, 6.6757310_wp, 5.9225500_wp, & & 4.7760310_wp, 3.9431820_wp, 3.3133000_wp, 2.8236490_wp, & & 2.4350780_wp, 1.7540070_wp, 1.3245690_wp, 0.8351270_wp, & & 0.5770300_wp, 0.2882710_wp, 0.1732830_wp / ! REF TbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 65) / 0.60523146786190_wp / data refh (2, 65) / -0.20174382262063_wp / data gffq (2, 65) / 0.79462439284960_wp / data gffh (2, 65) / -0.26487479761653_wp / data dftq (2, 65) / 0.89352700000000_wp / data dfth (2, 65) / -0.29784333333333_wp / data pbcq (2, 65) / 0.60523146786190_wp / data pbch (2, 65) / -0.20174382262063_wp / data clsq (2, 65) / 0.79462439284960_wp / data clsh (2, 65) / -0.26487479761653_wp / data hcount (2, 65) / 3.00000000000000_wp / data ascale (2, 65) / 1.00000000000000_wp / data refcovcn(2, 65) / 2.45190848719608_wp / data refcn (2, 65) / 2.90861742800663_wp / data refsys (2, 65) / 1 / data alphaiw(:,2, 65) / & & 55.7777620_wp, 53.9540020_wp, 49.4627260_wp, 38.5259830_wp, & & 29.5462910_wp, 23.1049190_wp, 18.5294200_wp, 15.2134150_wp, & & 12.7449150_wp, 10.8576310_wp, 9.3793010_wp, 8.1965330_wp, & & 6.4356150_wp, 5.2004630_wp, 4.2962800_wp, 3.6126080_wp, & & 3.0823350_wp, 2.1790430_wp, 1.6261760_wp, 1.0110080_wp, & & 0.6927930_wp, 0.3420770_wp, 0.2042870_wp / data refn(65) / 2 / ! REF Dy - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 66) / -0.00000000016680_wp / data refh (1, 66) / 0.00000000000000_wp / data gffq (1, 66) / 0.00000000000000_wp / data gffh (1, 66) / 0.00000000000000_wp / data dftq (1, 66) / -0.00000000016680_wp / data dfth (1, 66) / 0.00000000000000_wp / data pbcq (1, 66) / -0.00000000016680_wp / data pbch (1, 66) / 0.00000000000000_wp / data clsq (1, 66) / 0.00000000000000_wp / data clsh (1, 66) / 0.00000000000000_wp / data hcount (1, 66) / 0.00000000000000_wp / data ascale (1, 66) / 1.00000000000000_wp / data refcovcn(1, 66) / 0.00000000000000_wp / data refcn (1, 66) / 0.00000000000000_wp / data refsys (1, 66) / 1 / data alphaiw(:,1, 66) / & & 232.4656730_wp, 135.1836000_wp, 80.1286950_wp, 37.7486970_wp, & & 23.2434510_wp, 16.5330840_wp, 12.7969630_wp, 10.4341740_wp, & & 8.7966470_wp, 7.5842480_wp, 6.6428660_wp, 5.8863450_wp, & & 4.7393580_wp, 3.9091410_wp, 3.2824410_wp, 2.7957150_wp, & & 2.4096230_wp, 1.7330220_wp, 1.3064720_wp, 0.8207680_wp, & & 0.5653110_wp, 0.2809900_wp, 0.1685370_wp / ! REF DyH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 66) / 0.61019655094139_wp / data refh (2, 66) / -0.20339885031380_wp / data gffq (2, 66) / 0.79518107342432_wp / data gffh (2, 66) / -0.26506035780811_wp / data dftq (2, 66) / 0.87225900000000_wp / data dfth (2, 66) / -0.29075266666667_wp / data pbcq (2, 66) / 0.61019655094139_wp / data pbch (2, 66) / -0.20339885031380_wp / data clsq (2, 66) / 0.79518107342432_wp / data clsh (2, 66) / -0.26506035780811_wp / data hcount (2, 66) / 3.00000000000000_wp / data ascale (2, 66) / 1.00000000000000_wp / data refcovcn(2, 66) / 2.44535641509585_wp / data refcn (2, 66) / 2.89653794321150_wp / data refsys (2, 66) / 1 / data alphaiw(:,2, 66) / & & 60.4090430_wp, 55.9872550_wp, 50.3819660_wp, 38.5219880_wp, & & 29.3573150_wp, 22.8882210_wp, 18.3247830_wp, 15.0311820_wp, & & 12.5861420_wp, 10.7203330_wp, 9.2606660_wp, 8.0937380_wp, & & 6.3571910_wp, 5.1389330_wp, 4.2464670_wp, 3.5710020_wp, & & 3.0465710_wp, 2.1519680_wp, 1.6036830_wp, 0.9935670_wp, & & 0.6786190_wp, 0.3332680_wp, 0.1985350_wp / data refn(66) / 2 / ! REF Ho - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 67) / -0.00000000016492_wp / data refh (1, 67) / 0.00000000000000_wp / data gffq (1, 67) / 0.00000000000000_wp / data gffh (1, 67) / 0.00000000000000_wp / data dftq (1, 67) / -0.00000000016492_wp / data dfth (1, 67) / 0.00000000000000_wp / data pbcq (1, 67) / -0.00000000016492_wp / data pbch (1, 67) / 0.00000000000000_wp / data clsq (1, 67) / 0.00000000000000_wp / data clsh (1, 67) / 0.00000000000000_wp / data hcount (1, 67) / 0.00000000000000_wp / data ascale (1, 67) / 1.00000000000000_wp / data refcovcn(1, 67) / 0.00000000000000_wp / data refcn (1, 67) / 0.00000000000000_wp / data refsys (1, 67) / 1 / data alphaiw(:,1, 67) / & & 174.3579710_wp, 145.3475730_wp, 98.3386140_wp, 45.6653390_wp, & & 26.1535730_wp, 17.5697070_wp, 13.0686310_wp, 10.3734350_wp, & & 8.5909150_wp, 7.3206360_wp, 6.3633450_wp, 5.6111750_wp, & & 4.4954000_wp, 3.7014620_wp, 3.1066380_wp, 2.6458480_wp, & & 2.2803750_wp, 1.6387150_wp, 1.2329370_wp, 0.7701030_wp, & & 0.5271880_wp, 0.2591200_wp, 0.1545480_wp / ! REF HoH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 67) / 0.62162856785073_wp / data refh (2, 67) / -0.20720952261691_wp / data gffq (2, 67) / 0.80930480242405_wp / data gffh (2, 67) / -0.26976826747468_wp / data dftq (2, 67) / 0.90057300000000_wp / data dfth (2, 67) / -0.30018866666667_wp / data pbcq (2, 67) / 0.62162856785073_wp / data pbch (2, 67) / -0.20720952261691_wp / data clsq (2, 67) / 0.80930480242405_wp / data clsh (2, 67) / -0.26976826747468_wp / data hcount (2, 67) / 3.00000000000000_wp / data ascale (2, 67) / 1.00000000000000_wp / data refcovcn(2, 67) / 2.47312888776754_wp / data refcn (2, 67) / 2.92423628373451_wp / data refsys (2, 67) / 1 / data alphaiw(:,2, 67) / & & 52.4790850_wp, 50.9455980_wp, 47.0541390_wp, 37.1641820_wp, & & 28.6862320_wp, 22.4764090_wp, 18.0300540_wp, 14.8000680_wp, & & 12.3955370_wp, 10.5586820_wp, 9.1212810_wp, 7.9722170_wp, & & 6.2625620_wp, 5.0632080_wp, 4.1843110_wp, 3.5187310_wp, & & 3.0016100_wp, 2.1184470_wp, 1.5764470_wp, 0.9730470_wp, & & 0.6620460_wp, 0.3227820_wp, 0.1915480_wp / data refn(67) / 2 / ! REF Er - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 68) / -0.00000000016442_wp / data refh (1, 68) / 0.00000000000000_wp / data gffq (1, 68) / 0.00000000000000_wp / data gffh (1, 68) / 0.00000000000000_wp / data dftq (1, 68) / -0.00000000016442_wp / data dfth (1, 68) / 0.00000000000000_wp / data pbcq (1, 68) / -0.00000000016442_wp / data pbch (1, 68) / 0.00000000000000_wp / data clsq (1, 68) / 0.00000000000000_wp / data clsh (1, 68) / 0.00000000000000_wp / data hcount (1, 68) / 0.00000000000000_wp / data ascale (1, 68) / 1.00000000000000_wp / data refcovcn(1, 68) / 0.00000000000000_wp / data refcn (1, 68) / 0.00000000000000_wp / data refsys (1, 68) / 1 / data alphaiw(:,1, 68) / & & 169.5086700_wp, 141.8311300_wp, 96.4854630_wp, 44.9898390_wp, & & 25.7372660_wp, 17.2457070_wp, 12.7960440_wp, 10.1383860_wp, & & 8.3867110_wp, 7.1428030_wp, 6.2082610_wp, 5.4756830_wp, & & 4.3910800_wp, 3.6198210_wp, 3.0414510_wp, 2.5926580_wp, & & 2.2360160_wp, 1.6079710_wp, 1.2093860_wp, 0.7535860_wp, & & 0.5142640_wp, 0.2510880_wp, 0.1491740_wp / ! REF ErH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 68) / 0.62470266440724_wp / data refh (2, 68) / -0.20823422146908_wp / data gffq (2, 68) / 0.81306730354597_wp / data gffh (2, 68) / -0.27102243451532_wp / data dftq (2, 68) / 0.90879700000000_wp / data dfth (2, 68) / -0.30293100000000_wp / data pbcq (2, 68) / 0.62470266440724_wp / data pbch (2, 68) / -0.20823422146908_wp / data clsq (2, 68) / 0.81306730354597_wp / data clsh (2, 68) / -0.27102243451532_wp / data hcount (2, 68) / 3.00000000000000_wp / data ascale (2, 68) / 1.00000000000000_wp / data refcovcn(2, 68) / 2.48043640078965_wp / data refcn (2, 68) / 2.92818783679168_wp / data refsys (2, 68) / 1 / data alphaiw(:,2, 68) / & & 50.9243700_wp, 49.4869020_wp, 45.8178160_wp, 36.3744420_wp, & & 28.1606380_wp, 22.0904510_wp, 17.7252050_wp, 14.5487700_wp, & & 12.1834110_wp, 10.3771780_wp, 8.9646510_wp, 7.8362150_wp, & & 6.1584380_wp, 4.9818960_wp, 4.1194840_wp, 3.4659310_wp, & & 2.9576820_wp, 2.0882320_wp, 1.5534830_wp, 0.9571210_wp, & & 0.6496440_wp, 0.3150810_wp, 0.1863840_wp / data refn(68) / 2 / ! REF Tm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 69) / -0.00000000016430_wp / data refh (1, 69) / 0.00000000000000_wp / data gffq (1, 69) / 0.00000000000000_wp / data gffh (1, 69) / 0.00000000000000_wp / data dftq (1, 69) / -0.00000000016430_wp / data dfth (1, 69) / 0.00000000000000_wp / data pbcq (1, 69) / -0.00000000016430_wp / data pbch (1, 69) / 0.00000000000000_wp / data clsq (1, 69) / 0.00000000000000_wp / data clsh (1, 69) / 0.00000000000000_wp / data hcount (1, 69) / 0.00000000000000_wp / data ascale (1, 69) / 1.00000000000000_wp / data refcovcn(1, 69) / 0.00000000000000_wp / data refcn (1, 69) / 0.00000000000000_wp / data refsys (1, 69) / 1 / data alphaiw(:,1, 69) / & & 164.8744790_wp, 138.5034170_wp, 94.7797640_wp, 44.4385580_wp, & & 25.4312120_wp, 17.0158970_wp, 12.6028120_wp, 9.9697610_wp, & & 8.2378580_wp, 7.0109450_wp, 6.0912830_wp, 5.3717500_wp, & & 4.3084370_wp, 3.5531670_wp, 2.9867270_wp, 2.5468500_wp, & & 2.1969270_wp, 1.5796200_wp, 1.1870370_wp, 0.7375970_wp, & & 0.5018220_wp, 0.2436440_wp, 0.1443670_wp / ! REF TmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 69) / 0.63183032821235_wp / data refh (2, 69) / -0.21061010940412_wp / data gffq (2, 69) / 0.81408370489997_wp / data gffh (2, 69) / -0.27136123496666_wp / data dftq (2, 69) / 0.89507300000000_wp / data dfth (2, 69) / -0.29835433333333_wp / data pbcq (2, 69) / 0.63183032821235_wp / data pbch (2, 69) / -0.21061010940412_wp / data clsq (2, 69) / 0.81408370489997_wp / data clsh (2, 69) / -0.27136123496666_wp / data hcount (2, 69) / 3.00000000000000_wp / data ascale (2, 69) / 1.00000000000000_wp / data refcovcn(2, 69) / 2.48120800603580_wp / data refcn (2, 69) / 2.92455515909581_wp / data refsys (2, 69) / 1 / data alphaiw(:,2, 69) / & & 50.9258390_wp, 49.3627740_wp, 45.6624910_wp, 36.1857370_wp, & & 27.9704110_wp, 21.9122080_wp, 17.5625150_wp, 14.4018520_wp, & & 12.0514680_wp, 10.2590760_wp, 8.8591280_wp, 7.7419770_wp, & & 6.0830330_wp, 4.9209200_wp, 4.0693970_wp, 3.4240270_wp, & & 2.9219510_wp, 2.0623180_wp, 1.5329870_wp, 0.9422880_wp, & & 0.6379740_wp, 0.3079830_wp, 0.1817680_wp / data refn(69) / 2 / ! REF Yb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 70) / -0.00000000016425_wp / data refh (1, 70) / 0.00000000000000_wp / data gffq (1, 70) / 0.00000000000000_wp / data gffh (1, 70) / 0.00000000000000_wp / data dftq (1, 70) / -0.00000000016425_wp / data dfth (1, 70) / 0.00000000000000_wp / data pbcq (1, 70) / -0.00000000016425_wp / data pbch (1, 70) / 0.00000000000000_wp / data clsq (1, 70) / 0.00000000000000_wp / data clsh (1, 70) / 0.00000000000000_wp / data hcount (1, 70) / 0.00000000000000_wp / data ascale (1, 70) / 1.00000000000000_wp / data refcovcn(1, 70) / 0.00000000000000_wp / data refcn (1, 70) / 0.00000000000000_wp / data refsys (1, 70) / 1 / data alphaiw(:,1, 70) / & & 163.7379070_wp, 137.4016000_wp, 93.8094750_wp, 43.7828040_wp, & & 24.9508110_wp, 16.6301360_wp, 12.2781120_wp, 9.6905770_wp, & & 7.9955170_wp, 6.7996180_wp, 5.9064770_wp, 5.2097330_wp, & & 4.1828480_wp, 3.4544290_wp, 2.9077830_wp, 2.4825740_wp, & & 2.1436170_wp, 1.5435770_wp, 1.1603320_wp, 0.7200560_wp, & & 0.4887560_wp, 0.2360610_wp, 0.1394570_wp / ! REF YbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 70) / 0.60550144239070_wp / data refh (2, 70) / -0.20183381413024_wp / data gffq (2, 70) / 0.78415843735390_wp / data gffh (2, 70) / -0.26138614578463_wp / data dftq (2, 70) / 0.85697400000000_wp / data dfth (2, 70) / -0.28565700000000_wp / data pbcq (2, 70) / 0.60550144239070_wp / data pbch (2, 70) / -0.20183381413024_wp / data clsq (2, 70) / 0.78415843735390_wp / data clsh (2, 70) / -0.26138614578463_wp / data hcount (2, 70) / 3.00000000000000_wp / data ascale (2, 70) / 1.00000000000000_wp / data refcovcn(2, 70) / 2.41884356027485_wp / data refcn (2, 70) / 2.84817486472051_wp / data refsys (2, 70) / 1 / data alphaiw(:,2, 70) / & & 54.1811670_wp, 52.3584220_wp, 48.1909980_wp, 37.7829980_wp, & & 28.8680310_wp, 22.3694590_wp, 17.7640250_wp, 14.4601420_wp, & & 12.0316690_wp, 10.1983910_wp, 8.7787560_wp, 7.6539450_wp, & & 5.9967880_wp, 4.8445850_wp, 4.0040030_wp, 3.3683890_wp, & & 2.8743980_wp, 2.0286710_wp, 1.5073600_wp, 0.9248310_wp, & & 0.6246590_wp, 0.3000110_wp, 0.1765320_wp / data refn(70) / 2 / ! REF Lu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 71) / -0.00000000016423_wp / data refh (1, 71) / 0.00000000000000_wp / data gffq (1, 71) / 0.00000000000000_wp / data gffh (1, 71) / 0.00000000000000_wp / data dftq (1, 71) / -0.00000000016423_wp / data dfth (1, 71) / 0.00000000000000_wp / data pbcq (1, 71) / -0.00000000016423_wp / data pbch (1, 71) / 0.00000000000000_wp / data clsq (1, 71) / 0.00000000000000_wp / data clsh (1, 71) / 0.00000000000000_wp / data hcount (1, 71) / 0.00000000000000_wp / data ascale (1, 71) / 1.00000000000000_wp / data refcovcn(1, 71) / 0.00000000000000_wp / data refcn (1, 71) / 0.00000000000000_wp / data refsys (1, 71) / 1 / data alphaiw(:,1, 71) / & & 136.8530670_wp, 104.2975620_wp, 76.5562240_wp, 40.2834860_wp, & & 24.1515190_wp, 16.4764390_wp, 12.3100420_wp, 9.7790490_wp, & & 8.0987470_wp, 6.9030530_wp, 6.0050390_wp, 5.3018750_wp, & & 4.2621270_wp, 3.5227910_wp, 2.9673480_wp, 2.5350740_wp, & & 2.1903720_wp, 1.5797660_wp, 1.1891950_wp, 0.7393030_wp, & & 0.5021560_wp, 0.2423920_wp, 0.1430370_wp / ! REF LuH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 71) / 0.64112998199707_wp / data refh (2, 71) / -0.21370999399902_wp / data gffq (2, 71) / 0.82263187273050_wp / data gffh (2, 71) / -0.27421062424350_wp / data dftq (2, 71) / 0.77300000000000_wp / data dfth (2, 71) / -0.25766600000000_wp / data pbcq (2, 71) / 0.64112998199707_wp / data pbch (2, 71) / -0.21370999399902_wp / data clsq (2, 71) / 0.82263187273050_wp / data clsh (2, 71) / -0.27421062424350_wp / data hcount (2, 71) / 3.00000000000000_wp / data ascale (2, 71) / 1.00000000000000_wp / data refcovcn(2, 71) / 2.48673110207243_wp / data refcn (2, 71) / 2.92190497244653_wp / data refsys (2, 71) / 1 / data alphaiw(:,2, 71) / & & 48.9452970_wp, 47.6317230_wp, 44.2461460_wp, 35.3576300_wp, & & 27.4507560_wp, 21.5311680_wp, 17.2508500_wp, 14.1326890_wp, & & 11.8136070_wp, 10.0470280_wp, 8.6694960_wp, 7.5721550_wp, & & 5.9462740_wp, 4.8097520_wp, 3.9777670_wp, 3.3472210_wp, & & 2.8563980_wp, 2.0147310_wp, 1.4952460_wp, 0.9145890_wp, & & 0.6157550_wp, 0.2938290_wp, 0.1722380_wp / data refn(71) / 2 / ! REF Hf - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 72) / -0.00000000032846_wp / data refh (1, 72) / 0.00000000000000_wp / data gffq (1, 72) / 0.00000000000000_wp / data gffh (1, 72) / 0.00000000000000_wp / data dftq (1, 72) / -0.00000000032846_wp / data dfth (1, 72) / 0.00000000000000_wp / data pbcq (1, 72) / -0.00000000032846_wp / data pbch (1, 72) / 0.00000000000000_wp / data clsq (1, 72) / 0.00000000000000_wp / data clsh (1, 72) / 0.00000000000000_wp / data hcount (1, 72) / 0.00000000000000_wp / data ascale (1, 72) / 1.00000000000000_wp / data refcovcn(1, 72) / 0.00000000000000_wp / data refcn (1, 72) / 0.00000000000000_wp / data refsys (1, 72) / 1 / data alphaiw(:,1, 72) / & & 106.2816210_wp, 95.4891650_wp, 75.3034870_wp, 44.1393100_wp, & & 28.1355730_wp, 19.6843670_wp, 14.7522820_wp, 11.6120870_wp, & & 9.4717210_wp, 7.9330520_wp, 6.7792700_wp, 5.8843260_wp, & & 4.5893730_wp, 3.6999000_wp, 3.0536720_wp, 2.5653680_wp, & & 2.1856620_wp, 1.5348190_wp, 1.1334250_wp, 0.6859220_wp, & & 0.4568140_wp, 0.2123490_wp, 0.1215650_wp / ! REF HfH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 72) / 0.11182987101245_wp / data refh (2, 72) / -0.05591493550625_wp / data gffq (2, 72) / 0.44266476936835_wp / data gffh (2, 72) / -0.22133238468418_wp / data dftq (2, 72) / 0.41268900000000_wp / data dfth (2, 72) / -0.20633400000000_wp / data pbcq (2, 72) / 0.11182987101245_wp / data pbch (2, 72) / -0.05591493550625_wp / data clsq (2, 72) / 0.44266476936835_wp / data clsh (2, 72) / -0.22133238468418_wp / data hcount (2, 72) / 2.00000000000000_wp / data ascale (2, 72) / 1.00000000000000_wp / data refcovcn(2, 72) / 1.64596625526870_wp / data refcn (2, 72) / 1.92539163150370_wp / data refsys (2, 72) / 1 / data alphaiw(:,2, 72) / & & 82.4536570_wp, 70.5184470_wp, 56.7403060_wp, 38.8993780_wp, & & 28.3733700_wp, 21.5865770_wp, 16.9965970_wp, 13.7660430_wp, & & 11.4103040_wp, 9.6381650_wp, 8.2684630_wp, 7.1847890_wp, & & 5.5917520_wp, 4.4881220_wp, 3.6863220_wp, 3.0827340_wp, & & 2.6157700_wp, 1.8222580_wp, 1.3383190_wp, 0.8045950_wp, & & 0.5339520_wp, 0.2472490_wp, 0.1413400_wp / ! REF HfH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 72) / 1.03176947330435_wp / data refh (3, 72) / -0.25794236832609_wp / data gffq (3, 72) / 0.68407375970491_wp / data gffh (3, 72) / -0.17101843992623_wp / data dftq (3, 72) / 0.48654600000000_wp / data dfth (3, 72) / -0.12162925000000_wp / data pbcq (3, 72) / 1.03176947330435_wp / data pbch (3, 72) / -0.25794236832609_wp / data clsq (3, 72) / 0.68407375970491_wp / data clsh (3, 72) / -0.17101843992623_wp / data hcount (3, 72) / 4.00000000000000_wp / data ascale (3, 72) / 1.00000000000000_wp / data refcovcn(3, 72) / 3.32095096313483_wp / data refcn (3, 72) / 3.88399563447207_wp / data refsys (3, 72) / 1 / data alphaiw(:,3, 72) / & & 50.2657100_wp, 49.2005530_wp, 46.3604080_wp, 38.3345580_wp, & & 30.5672240_wp, 24.3724470_wp, 19.6879820_wp, 16.1687550_wp, & & 13.4975460_wp, 11.4368740_wp, 9.8188790_wp, 8.5264490_wp, & & 6.6139230_wp, 5.2863370_wp, 4.3241350_wp, 3.6027470_wp, & & 3.0471630_wp, 2.1096360_wp, 1.5428050_wp, 0.9227930_wp, & & 0.6106910_wp, 0.2819190_wp, 0.1609740_wp / ! REF HfF4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 72) / 1.35275862077626_wp / data refh (4, 72) / -0.33818965519407_wp / data gffq (4, 72) / 1.59380889275784_wp / data gffh (4, 72) / -0.39845000000000_wp / data dftq (4, 72) / 1.35275862077626_wp / data dfth (4, 72) / -0.33818965519407_wp / data pbcq (4, 72) / 0.94300000000000_wp / data pbch (4, 72) / -0.23575000000000_wp / data clsq (4, 72) / 0.94300000000000_wp / data clsh (4, 72) / -0.23575000000000_wp / data hcount (4, 72) / 4.00000000000000_wp / data ascale (4, 72) / 1.00000000000000_wp / data refcovcn(4, 72) / 4.62300000000000_wp / data refcn (4, 72) / 6.33700000000000_wp / data refsys (4, 72) / 11 / data alphaiw(:,4, 72) / & & 32.7095574_wp, 32.4889582_wp, 31.8527540_wp, 29.6320422_wp, & & 26.7617762_wp, 23.8245539_wp, 21.1219459_wp, 18.7537050_wp, & & 16.7198153_wp, 14.9828615_wp, 13.4971673_wp, 12.2201143_wp, & & 10.1536814_wp, 8.5678059_wp, 7.3223689_wp, 6.3253685_wp, & & 5.5145527_wp, 4.0455469_wp, 3.0833508_wp, 1.9496957_wp, & & 1.3382618_wp, 0.6527061_wp, 0.3847355_wp / data refn(72) / 4 / ! REF Ta - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 73) / -0.00000000016531_wp / data refh (1, 73) / 0.00000000000000_wp / data gffq (1, 73) / 0.00000000000000_wp / data gffh (1, 73) / 0.00000000000000_wp / data dftq (1, 73) / -0.00000000016531_wp / data dfth (1, 73) / 0.00000000000000_wp / data pbcq (1, 73) / -0.00000000016531_wp / data pbch (1, 73) / 0.00000000000000_wp / data clsq (1, 73) / 0.00000000000000_wp / data clsh (1, 73) / 0.00000000000000_wp / data hcount (1, 73) / 0.00000000000000_wp / data ascale (1, 73) / 1.00000000000000_wp / data refcovcn(1, 73) / 0.00000000000000_wp / data refcn (1, 73) / 0.00000000000000_wp / data refsys (1, 73) / 1 / data alphaiw(:,1, 73) / & & 88.9256120_wp, 81.9318660_wp, 67.3277280_wp, 41.9543150_wp, & & 27.7130410_wp, 19.8298060_wp, 15.0833980_wp, 11.9897820_wp, & & 9.8427490_wp, 8.2781960_wp, 7.0935190_wp, 6.1684980_wp, & & 4.8227300_wp, 3.8952850_wp, 3.2207380_wp, 2.7107210_wp, & & 2.3138110_wp, 1.6320700_wp, 1.2099340_wp, 0.7365720_wp, & & 0.4925290_wp, 0.2302270_wp, 0.1321400_wp / ! REF TaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 73) / 0.16442900959316_wp / data refh (2, 73) / -0.08221450482839_wp / data gffq (2, 73) / 0.23523422154086_wp / data gffh (2, 73) / -0.11761711077043_wp / data dftq (2, 73) / 0.35175200000000_wp / data dfth (2, 73) / -0.17587200000000_wp / data pbcq (2, 73) / 0.16442900959316_wp / data pbch (2, 73) / -0.08221450482839_wp / data clsq (2, 73) / 0.23523422154086_wp / data clsh (2, 73) / -0.11761711077043_wp / data hcount (2, 73) / 2.00000000000000_wp / data ascale (2, 73) / 1.00000000000000_wp / data refcovcn(2, 73) / 1.71671961147963_wp / data refcn (2, 73) / 1.94592039225300_wp / data refsys (2, 73) / 1 / data alphaiw(:,2, 73) / & & 69.3801270_wp, 62.6525490_wp, 52.3321990_wp, 37.2824880_wp, & & 27.8804010_wp, 21.6007000_wp, 17.2276620_wp, 14.0778720_wp, & & 11.7401200_wp, 9.9582810_wp, 8.5679630_wp, 7.4606290_wp, & & 5.8231300_wp, 4.6837700_wp, 3.8543220_wp, 3.2291230_wp, & & 2.7448770_wp, 1.9201830_wp, 1.4153120_wp, 0.8555430_wp, & & 0.5698730_wp, 0.2652310_wp, 0.1519760_wp / ! REF TaH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 73) / 0.50275891608761_wp / data refh (3, 73) / -0.16758630536254_wp / data gffq (3, 73) / 0.30980440015125_wp / data gffh (3, 73) / -0.10326813338375_wp / data dftq (3, 73) / 0.50043500000000_wp / data dfth (3, 73) / -0.16681166666667_wp / data pbcq (3, 73) / 0.50275891608761_wp / data pbch (3, 73) / -0.16758630536254_wp / data clsq (3, 73) / 0.30980440015125_wp / data clsh (3, 73) / -0.10326813338375_wp / data hcount (3, 73) / 3.00000000000000_wp / data ascale (3, 73) / 1.00000000000000_wp / data refcovcn(3, 73) / 2.55699041057149_wp / data refcn (3, 73) / 2.89880253611560_wp / data refsys (3, 73) / 1 / data alphaiw(:,3, 73) / & & 53.1343510_wp, 50.1385310_wp, 45.3135370_wp, 36.1734470_wp, & & 28.5997780_wp, 22.7928480_wp, 18.4525250_wp, 15.2001580_wp, & & 12.7291810_wp, 10.8187030_wp, 9.3147510_wp, 8.1103590_wp, & & 6.3220940_wp, 5.0755740_wp, 4.1686360_wp, 3.4861320_wp, & & 2.9585540_wp, 2.0630420_wp, 1.5171890_wp, 0.9145820_wp, & & 0.6082630_wp, 0.2826130_wp, 0.1618310_wp / ! REF TaF5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 73) / 1.84791460855243_wp / data refh (4, 73) / -0.36958292171049_wp / data gffq (4, 73) / 1.51762325430455_wp / data gffh (4, 73) / -0.30352465086090_wp / data dftq (4, 73) / 1.84791460855243_wp / data dfth (4, 73) / -0.36958292171049_wp / data pbcq (4, 73) / 1.09300000000000_wp / data pbch (4, 73) / -0.21860000000000_wp / data clsq (4, 73) / 1.09300000000000_wp / data clsh (4, 73) / -0.21860000000000_wp / data hcount (4, 73) / 5.00000000000000_wp / data ascale (4, 73) / 1.00000000000000_wp / data refcovcn(4, 73) / 3.96300000000000_wp / data refcn (4, 73) / 6.20500000000000_wp / data refsys (4, 73) / 11 / data alphaiw(:,4, 73) / & & 38.0167314_wp, 37.7505450_wp, 36.9868016_wp, 34.3581519_wp, & & 31.0182858_wp, 27.6354658_wp, 24.5337826_wp, 21.8145582_wp, & & 19.4741943_wp, 17.4704983_wp, 15.7528316_wp, 14.2738200_wp, & & 11.8766483_wp, 10.0346794_wp, 8.5871211_wp, 7.4275650_wp, & & 6.4837949_wp, 4.7709367_wp, 3.6456491_wp, 2.3144054_wp, & & 1.5929899_wp, 0.7800977_wp, 0.4607918_wp / data refn(73) / 4 / ! REF W - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 74) / -0.00000000000215_wp / data refh (1, 74) / 0.00000000000000_wp / data gffq (1, 74) / 0.00000000000000_wp / data gffh (1, 74) / 0.00000000000000_wp / data dftq (1, 74) / -0.00000000000215_wp / data dfth (1, 74) / 0.00000000000000_wp / data pbcq (1, 74) / -0.00000000000215_wp / data pbch (1, 74) / 0.00000000000000_wp / data clsq (1, 74) / 0.00000000000000_wp / data clsh (1, 74) / 0.00000000000000_wp / data hcount (1, 74) / 0.00000000000000_wp / data ascale (1, 74) / 1.00000000000000_wp / data refcovcn(1, 74) / 0.00000000000000_wp / data refcn (1, 74) / 0.00000000000000_wp / data refsys (1, 74) / 1 / data alphaiw(:,1, 74) / & & 72.6835210_wp, 66.5725390_wp, 54.5218660_wp, 35.1042250_wp, & & 24.3743050_wp, 18.1885020_wp, 14.2758210_wp, 11.6114380_wp, & & 9.6940500_wp, 8.2552810_wp, 7.1400870_wp, 6.2531290_wp, & & 4.9373670_wp, 4.0140520_wp, 3.3348740_wp, 2.8174560_wp, & & 2.4125540_wp, 1.7123560_wp, 1.2753760_wp, 0.7814210_wp, & & 0.5246740_wp, 0.2466040_wp, 0.1418950_wp / ! REF WH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 74) / -0.33545451190268_wp / data refh (2, 74) / 0.16772725595657_wp / data gffq (2, 74) / 0.31319918056428_wp / data gffh (2, 74) / -0.15659959028214_wp / data dftq (2, 74) / 0.27083900000000_wp / data dfth (2, 74) / -0.13541400000000_wp / data pbcq (2, 74) / -0.33545451190268_wp / data pbch (2, 74) / 0.16772725595657_wp / data clsq (2, 74) / 0.31319918056428_wp / data clsh (2, 74) / -0.15659959028214_wp / data hcount (2, 74) / 2.00000000000000_wp / data ascale (2, 74) / 1.00000000000000_wp / data refcovcn(2, 74) / 1.84852525804219_wp / data refcn (2, 74) / 1.92915611172061_wp / data refsys (2, 74) / 1 / data alphaiw(:,2, 74) / & & 57.9535230_wp, 54.3254100_wp, 47.3716060_wp, 35.2077750_wp, & & 26.9133880_wp, 21.1900880_wp, 17.1120840_wp, 14.1184440_wp, & & 11.8610010_wp, 10.1176970_wp, 8.7429580_wp, 7.6387710_wp, & & 5.9912880_wp, 4.8355390_wp, 3.9899060_wp, 3.3503580_wp, & & 2.8537360_wp, 2.0050600_wp, 1.4831160_wp, 0.9012110_wp, & & 0.6023820_wp, 0.2816950_wp, 0.1617650_wp / ! REF WH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 74) / -0.88683226154612_wp / data refh (3, 74) / 0.07390268846218_wp / data gffq (3, 74) / 0.23020705290823_wp / data gffh (3, 74) / -0.01918392107569_wp / data dftq (3, 74) / 0.02443500000000_wp / data dfth (3, 74) / -0.00206916666667_wp / data pbcq (3, 74) / -0.88683226154612_wp / data pbch (3, 74) / 0.07390268846218_wp / data clsq (3, 74) / 0.23020705290823_wp / data clsh (3, 74) / -0.01918392107569_wp / data hcount (3, 74) / 12.00000000000000_wp / data ascale (3, 74) / 1.00000000000000_wp / data refcovcn(3, 74) / 10.44998431099169_wp / data refcn (3, 74) / 10.91528020745492_wp / data refsys (3, 74) / 1 / data alphaiw(:,3, 74) / & & 69.9811980_wp, 68.7138070_wp, 65.3381200_wp, 55.7596720_wp, & & 46.2137800_wp, 38.1741940_wp, 31.7064340_wp, 26.5625450_wp, & & 22.4690330_wp, 19.1923040_wp, 16.5475190_wp, 14.3927290_wp, & & 11.1480040_wp, 8.8712130_wp, 7.2191730_wp, 5.9850930_wp, & & 5.0399870_wp, 3.4609450_wp, 2.5183910_wp, 1.4990770_wp, & & 0.9903650_wp, 0.4569140_wp, 0.2609890_wp / data refn(74) / 3 / ! REF Re - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 75) / 0.00000000000001_wp / data refh (1, 75) / 0.00000000000000_wp / data gffq (1, 75) / 0.00000000000000_wp / data gffh (1, 75) / 0.00000000000000_wp / data dftq (1, 75) / 0.00000000000001_wp / data dfth (1, 75) / 0.00000000000000_wp / data pbcq (1, 75) / 0.00000000000001_wp / data pbch (1, 75) / 0.00000000000000_wp / data clsq (1, 75) / 0.00000000000000_wp / data clsh (1, 75) / 0.00000000000000_wp / data hcount (1, 75) / 0.00000000000000_wp / data ascale (1, 75) / 1.00000000000000_wp / data refcovcn(1, 75) / 0.00000000000000_wp / data refcn (1, 75) / 0.00000000000000_wp / data refsys (1, 75) / 1 / data alphaiw(:,1, 75) / & & 70.9067150_wp, 65.7037140_wp, 55.2189840_wp, 36.8309030_wp, & & 25.6365300_wp, 19.0080410_wp, 14.8342930_wp, 12.0225100_wp, & & 10.0181560_wp, 8.5243540_wp, 7.3716210_wp, 6.4572650_wp, & & 5.1034730_wp, 4.1544350_wp, 3.4564620_wp, 2.9246120_wp, & & 2.5081950_wp, 1.7869670_wp, 1.3354090_wp, 0.8224190_wp, & & 0.5541320_wp, 0.2617050_wp, 0.1509270_wp / ! REF ReH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 75) / 0.24763704610429_wp / data refh (2, 75) / -0.12381852305011_wp / data gffq (2, 75) / 0.10191716059118_wp / data gffh (2, 75) / -0.05095858029559_wp / data dftq (2, 75) / 0.38630100000000_wp / data dfth (2, 75) / -0.19315100000000_wp / data pbcq (2, 75) / 0.24763704610429_wp / data pbch (2, 75) / -0.12381852305011_wp / data clsq (2, 75) / 0.10191716059118_wp / data clsh (2, 75) / -0.05095858029559_wp / data hcount (2, 75) / 2.00000000000000_wp / data ascale (2, 75) / 1.00000000000000_wp / data refcovcn(2, 75) / 1.69673556648333_wp / data refcn (2, 75) / 1.81037867017969_wp / data refsys (2, 75) / 1 / data alphaiw(:,2, 75) / & & 63.2047780_wp, 58.0228720_wp, 48.8925050_wp, 34.6221050_wp, & & 25.8457800_wp, 20.1387260_wp, 16.1920480_wp, 13.3396770_wp, & & 11.2072140_wp, 9.5682700_wp, 8.2790220_wp, 7.2445840_wp, & & 5.7011200_wp, 4.6167910_wp, 3.8216470_wp, 3.2187300_wp, & & 2.7492670_wp, 1.9432630_wp, 1.4442130_wp, 0.8833880_wp, & & 0.5929380_wp, 0.2787900_wp, 0.1604910_wp / ! REF ReH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 75) / -1.18136092555004_wp / data refh (3, 75) / 0.10739644777728_wp / data gffq (3, 75) / -0.03451303623343_wp / data gffh (3, 75) / 0.00313754874849_wp / data dftq (3, 75) / -0.03064000000000_wp / data dfth (3, 75) / 0.00271545454545_wp / data pbcq (3, 75) / -1.18136092555004_wp / data pbch (3, 75) / 0.10739644777728_wp / data clsq (3, 75) / -0.03451303623343_wp / data clsh (3, 75) / 0.00313754874849_wp / data hcount (3, 75) / 11.00000000000000_wp / data ascale (3, 75) / 1.00000000000000_wp / data refcovcn(3, 75) / 9.19053013143453_wp / data refcn (3, 75) / 9.80535616498394_wp / data refsys (3, 75) / 1 / data alphaiw(:,3, 75) / & & 61.9391170_wp, 61.0033150_wp, 58.4522600_wp, 50.8001250_wp, & & 42.6897350_wp, 35.5953060_wp, 29.7653350_wp, 25.0690300_wp, & & 21.2990290_wp, 18.2612110_wp, 15.7959520_wp, 13.7781660_wp, & & 10.7227960_wp, 8.5655510_wp, 6.9926320_wp, 5.8130460_wp, & & 4.9067170_wp, 3.3857530_wp, 2.4728560_wp, 1.4797000_wp, & & 0.9808630_wp, 0.4545450_wp, 0.2601570_wp / data refn(75) / 3 / ! REF Os - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 76) / 0.00000000032846_wp / data refh (1, 76) / 0.00000000000000_wp / data gffq (1, 76) / 0.00000000000000_wp / data gffh (1, 76) / 0.00000000000000_wp / data dftq (1, 76) / 0.00000000032846_wp / data dfth (1, 76) / 0.00000000000000_wp / data pbcq (1, 76) / 0.00000000032846_wp / data pbch (1, 76) / 0.00000000000000_wp / data clsq (1, 76) / 0.00000000000000_wp / data clsh (1, 76) / 0.00000000000000_wp / data hcount (1, 76) / 0.00000000000000_wp / data ascale (1, 76) / 1.00000000000000_wp / data refcovcn(1, 76) / 0.00000000000000_wp / data refcn (1, 76) / 0.00000000000000_wp / data refsys (1, 76) / 1 / data alphaiw(:,1, 76) / & & 59.6083520_wp, 56.2806020_wp, 48.8648650_wp, 34.1600550_wp, & & 24.4374970_wp, 18.4318460_wp, 14.5524170_wp, 11.8947470_wp, & & 9.9775490_wp, 8.5355150_wp, 7.4142660_wp, 6.5190680_wp, & & 5.1830340_wp, 4.2381040_wp, 3.5384920_wp, 3.0026950_wp, & & 2.5815390_wp, 1.8484760_wp, 1.3867840_wp, 0.8588690_wp, & & 0.5808420_wp, 0.2757360_wp, 0.1594300_wp / ! REF OsH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 76) / 0.39810831827982_wp / data refh (2, 76) / -0.19905415913991_wp / data gffq (2, 76) / 0.19864391765550_wp / data gffh (2, 76) / -0.09932195882775_wp / data dftq (2, 76) / 0.23559700000000_wp / data dfth (2, 76) / -0.11780200000000_wp / data pbcq (2, 76) / 0.39810831827982_wp / data pbch (2, 76) / -0.19905415913991_wp / data clsq (2, 76) / 0.19864391765550_wp / data clsh (2, 76) / -0.09932195882775_wp / data hcount (2, 76) / 2.00000000000000_wp / data ascale (2, 76) / 1.00000000000000_wp / data refcovcn(2, 76) / 1.85014246784508_wp / data refcn (2, 76) / 1.88576348924552_wp / data refsys (2, 76) / 1 / data alphaiw(:,2, 76) / & & 46.6731420_wp, 44.2599930_wp, 40.9119690_wp, 32.7985670_wp, & & 25.8416100_wp, 20.6679230_wp, 16.8773970_wp, 14.0534960_wp, & & 11.9009790_wp, 10.2230790_wp, 8.8884890_wp, 7.8079950_wp, & & 6.1792880_wp, 5.0231940_wp, 4.1694910_wp, 3.5191180_wp, & & 3.0110530_wp, 2.1356650_wp, 1.5915890_wp, 0.9776240_wp, & & 0.6581110_wp, 0.3107410_wp, 0.1792660_wp / ! REF OsH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 76) / -0.74972152576721_wp / data refh (3, 76) / 0.07497215257672_wp / data gffq (3, 76) / -0.06474020857185_wp / data gffh (3, 76) / 0.00647402085719_wp / data dftq (3, 76) / -0.02303200000000_wp / data dfth (3, 76) / 0.00228800000000_wp / data pbcq (3, 76) / -0.74972152576721_wp / data pbch (3, 76) / 0.07497215257672_wp / data clsq (3, 76) / -0.06474020857185_wp / data clsh (3, 76) / 0.00647402085719_wp / data hcount (3, 76) / 10.00000000000000_wp / data ascale (3, 76) / 1.00000000000000_wp / data refcovcn(3, 76) / 8.97974115543403_wp / data refcn (3, 76) / 9.15269257898964_wp / data refsys (3, 76) / 1 / data alphaiw(:,3, 76) / & & 55.8892400_wp, 55.1763930_wp, 53.1894280_wp, 46.9039320_wp, & & 39.8479720_wp, 33.4618590_wp, 28.1191240_wp, 23.7725720_wp, & & 20.2616430_wp, 17.4199010_wp, 15.1054600_wp, 13.2052620_wp, & & 10.3167870_wp, 8.2680590_wp, 6.7685540_wp, 5.6403850_wp, & & 4.7711490_wp, 3.3068100_wp, 2.4236090_wp, 1.4575360_wp, & & 0.9693850_wp, 0.4512540_wp, 0.2588140_wp / data refn(76) / 3 / ! REF Ir - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 77) / 0.00000000016428_wp / data refh (1, 77) / 0.00000000000000_wp / data gffq (1, 77) / 0.00000000000000_wp / data gffh (1, 77) / 0.00000000000000_wp / data dftq (1, 77) / 0.00000000016428_wp / data dfth (1, 77) / 0.00000000000000_wp / data pbcq (1, 77) / 0.00000000016428_wp / data pbch (1, 77) / 0.00000000000000_wp / data clsq (1, 77) / 0.00000000000000_wp / data clsh (1, 77) / 0.00000000000000_wp / data hcount (1, 77) / 0.00000000000000_wp / data ascale (1, 77) / 1.00000000000000_wp / data refcovcn(1, 77) / 0.00000000000000_wp / data refcn (1, 77) / 0.00000000000000_wp / data refsys (1, 77) / 1 / data alphaiw(:,1, 77) / & & 51.5493740_wp, 49.2234270_wp, 43.7106450_wp, 31.7225470_wp, & & 23.2089290_wp, 17.7566590_wp, 14.1614650_wp, 11.6653050_wp, & & 9.8468960_wp, 8.4684340_wp, 7.3894730_wp, 6.5229570_wp, & & 5.2199510_wp, 4.2901010_wp, 3.5965860_wp, 3.0623010_wp, & & 2.6403160_wp, 1.9013040_wp, 1.4325800_wp, 0.8926780_wp, & & 0.6061140_wp, 0.2892620_wp, 0.1676580_wp / ! REF IrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 77) / 0.25293750608113_wp / data refh (2, 77) / -0.12646875304056_wp / data gffq (2, 77) / -0.01399684403519_wp / data gffh (2, 77) / 0.00699842201760_wp / data dftq (2, 77) / 0.16170200000000_wp / data dfth (2, 77) / -0.08085400000000_wp / data pbcq (2, 77) / 0.25293750608113_wp / data pbch (2, 77) / -0.12646875304056_wp / data clsq (2, 77) / -0.01399684403519_wp / data clsh (2, 77) / 0.00699842201760_wp / data hcount (2, 77) / 2.00000000000000_wp / data ascale (2, 77) / 1.00000000000000_wp / data refcovcn(2, 77) / 1.82924504495576_wp / data refcn (2, 77) / 1.86479126833318_wp / data refsys (2, 77) / 1 / data alphaiw(:,2, 77) / & & 42.7200080_wp, 41.3931980_wp, 38.3655160_wp, 31.0080660_wp, & & 24.6653650_wp, 19.9066380_wp, 16.3877970_wp, 13.7425380_wp, & & 11.7090270_wp, 10.1115020_wp, 8.8318110_wp, 7.7890930_wp, & & 6.2044270_wp, 5.0689240_wp, 4.2241180_wp, 3.5767130_wp, & & 3.0685910_wp, 2.1879850_wp, 1.6370730_wp, 1.0112500_wp, & & 0.6832680_wp, 0.3242250_wp, 0.1874750_wp / ! REF IrH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 77) / 0.07099664544311_wp / data refh (3, 77) / -0.02366554848104_wp / data gffq (3, 77) / -0.04786532465344_wp / data gffh (3, 77) / 0.01595510821781_wp / data dftq (3, 77) / 0.08571000000000_wp / data dfth (3, 77) / -0.02856700000000_wp / data pbcq (3, 77) / 0.07099664544311_wp / data pbch (3, 77) / -0.02366554848104_wp / data clsq (3, 77) / -0.04786532465344_wp / data clsh (3, 77) / 0.01595510821781_wp / data hcount (3, 77) / 3.00000000000000_wp / data ascale (3, 77) / 1.00000000000000_wp / data refcovcn(3, 77) / 2.88910972828218_wp / data refcn (3, 77) / 2.94241057251882_wp / data refsys (3, 77) / 1 / data alphaiw(:,3, 77) / & & 40.1998410_wp, 39.0125180_wp, 36.3126410_wp, 30.1829760_wp, & & 24.8286850_wp, 20.5587890_wp, 17.2259500_wp, 14.6163560_wp, & & 12.5495230_wp, 10.8901200_wp, 9.5396530_wp, 8.4265790_wp, & & 6.7165300_wp, 5.4810030_wp, 4.5587850_wp, 3.8517520_wp, & & 3.2974500_wp, 2.3400930_wp, 1.7446250_wp, 1.0727640_wp, & & 0.7229650_wp, 0.3420560_wp, 0.1975510_wp / ! REF IrH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 77) / 0.08089441537446_wp / data refh (4, 77) / -0.02022360384360_wp / data gffq (4, 77) / -0.07756443085155_wp / data gffh (4, 77) / 0.01939110771289_wp / data dftq (4, 77) / 0.08089441537446_wp / data dfth (4, 77) / -0.02022360384360_wp / data pbcq (4, 77) / 0.08089441537446_wp / data pbch (4, 77) / -0.02022360384360_wp / data clsq (4, 77) / -0.07756443085155_wp / data clsh (4, 77) / 0.01939110771289_wp / data hcount (4, 77) / 4.00000000000000_wp / data ascale (4, 77) / 1.00000000000000_wp / data refcovcn(4, 77) / 3.78801363268039_wp / data refcn (4, 77) / 3.85906061728294_wp / data refsys (4, 77) / 1 / data alphaiw(:,4, 77) / & & 43.2638615_wp, 41.8727089_wp, 38.9775692_wp, 32.5354682_wp, & & 26.8687902_wp, 22.3369089_wp, 18.7845502_wp, 15.9853930_wp, & & 13.7519014_wp, 11.9455547_wp, 10.4662014_wp, 9.2409010_wp, & & 7.3500768_wp, 5.9807691_wp, 4.9594258_wp, 4.1782069_wp, & & 3.5675888_wp, 2.5185219_wp, 1.8706839_wp, 1.1451485_wp, & & 0.7699740_wp, 0.3635000_wp, 0.2098079_wp / ! REF IrH5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 77) / 0.07168988850722_wp / data refh (5, 77) / -0.01433797770974_wp / data gffq (5, 77) / -0.12042733196092_wp / data gffh (5, 77) / 0.02408546639218_wp / data dftq (5, 77) / 0.16674200000000_wp / data dfth (5, 77) / -0.03334960000000_wp / data pbcq (5, 77) / 0.07168988850722_wp / data pbch (5, 77) / -0.01433797770974_wp / data clsq (5, 77) / -0.12042733196092_wp / data clsh (5, 77) / 0.02408546639218_wp / data hcount (5, 77) / 5.00000000000000_wp / data ascale (5, 77) / 1.00000000000000_wp / data refcovcn(5, 77) / 4.66121308138933_wp / data refcn (5, 77) / 4.74946213886664_wp / data refsys (5, 77) / 1 / data alphaiw(:,5, 77) / & & 49.3567100_wp, 48.1701200_wp, 45.3609500_wp, 38.0546700_wp, & & 31.0840500_wp, 25.4572400_wp, 21.1008600_wp, 17.7296600_wp, & & 15.0901300_wp, 12.9932400_wp, 11.3032400_wp, 9.9227200_wp, & & 7.8265900_wp, 6.3334100_wp, 5.2320700_wp, 4.3961000_wp, & & 3.7462100_wp, 2.6360300_wp, 1.9540400_wp, 1.1932200_wp, & & 0.8010500_wp, 0.3773100_wp, 0.2175100_wp / data refn(77) / 5 / ! REF Pt - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 78) / 0.00000000000057_wp / data refh (1, 78) / 0.00000000000000_wp / data gffq (1, 78) / 0.00000000000000_wp / data gffh (1, 78) / 0.00000000000000_wp / data dftq (1, 78) / 0.00000000000057_wp / data dfth (1, 78) / 0.00000000000000_wp / data pbcq (1, 78) / 0.00000000000057_wp / data pbch (1, 78) / 0.00000000000000_wp / data clsq (1, 78) / 0.00000000000000_wp / data clsh (1, 78) / 0.00000000000000_wp / data hcount (1, 78) / 0.00000000000000_wp / data ascale (1, 78) / 1.00000000000000_wp / data refcovcn(1, 78) / 0.00000000000000_wp / data refcn (1, 78) / 0.00000000000000_wp / data refsys (1, 78) / 1 / data alphaiw(:,1, 78) / & & 41.1424820_wp, 39.3180510_wp, 35.0148090_wp, 25.8710280_wp, & & 19.5216660_wp, 15.4256100_wp, 12.6507620_wp, 10.6590770_wp, & & 9.1609870_wp, 7.9929620_wp, 7.0565850_wp, 6.2892190_wp, & & 5.1074490_wp, 4.2422610_wp, 3.5845540_wp, 3.0705210_wp, & & 2.6600560_wp, 1.9319420_wp, 1.4641410_wp, 0.9193200_wp, & & 0.6271910_wp, 0.3012380_wp, 0.1751400_wp / ! REF PtH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 78) / 0.06077075971517_wp / data refh (2, 78) / -0.03038537970592_wp / data gffq (2, 78) / 0.00248540621951_wp / data gffh (2, 78) / -0.00124270310976_wp / data dftq (2, 78) / 0.11602300000000_wp / data dfth (2, 78) / -0.05800900000000_wp / data pbcq (2, 78) / 0.06077075971517_wp / data pbch (2, 78) / -0.03038537970592_wp / data clsq (2, 78) / 0.00248540621951_wp / data clsh (2, 78) / -0.00124270310976_wp / data hcount (2, 78) / 2.00000000000000_wp / data ascale (2, 78) / 1.00000000000000_wp / data refcovcn(2, 78) / 1.86072268763509_wp / data refcn (2, 78) / 1.91881173481654_wp / data refsys (2, 78) / 1 / data alphaiw(:,2, 78) / & & 40.5572290_wp, 39.3599010_wp, 36.5944450_wp, 29.7359090_wp, & & 23.7699580_wp, 19.2758940_wp, 15.9444510_wp, 13.4329020_wp, & & 11.4953860_wp, 9.9672740_wp, 8.7381500_wp, 7.7325090_wp, & & 6.1953270_wp, 5.0856920_wp, 4.2547590_wp, 3.6144440_wp, & & 3.1095350_wp, 2.2291660_wp, 1.6746000_wp, 1.0403320_wp, & & 0.7055790_wp, 0.3365800_wp, 0.1951260_wp / ! REF PtH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 78) / -1.31315249908318_wp / data refh (3, 78) / 0.16414406238540_wp / data gffq (3, 78) / 0.10111888298865_wp / data gffh (3, 78) / -0.01263986037358_wp / data dftq (3, 78) / -0.04335400000000_wp / data dfth (3, 78) / 0.00543325000000_wp / data pbcq (3, 78) / -1.31315249908318_wp / data pbch (3, 78) / 0.16414406238540_wp / data clsq (3, 78) / 0.10111888298865_wp / data clsh (3, 78) / -0.01263986037358_wp / data hcount (3, 78) / 8.00000000000000_wp / data ascale (3, 78) / 1.00000000000000_wp / data refcovcn(3, 78) / 6.46855936294889_wp / data refcn (3, 78) / 6.66687770578862_wp / data refsys (3, 78) / 1 / data alphaiw(:,3, 78) / & & 54.9491410_wp, 53.9578470_wp, 51.3088730_wp, 43.7409950_wp, & & 36.2053630_wp, 29.9365010_wp, 24.9624590_wp, 21.0441630_wp, & & 17.9395030_wp, 15.4543750_wp, 13.4423040_wp, 11.7944940_wp, & & 9.2888530_wp, 7.5040460_wp, 6.1891800_wp, 5.1927300_wp, & & 4.4193840_wp, 3.1019380_wp, 2.2955520_wp, 1.3992410_wp, & & 0.9386560_wp, 0.4419430_wp, 0.2547950_wp / data refn(78) / 3 / ! REF Au - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 79) / -0.00000000000000_wp / data refh (1, 79) / 0.00000000000000_wp / data gffq (1, 79) / 0.00000000000000_wp / data gffh (1, 79) / 0.00000000000000_wp / data dftq (1, 79) / -0.00000000000000_wp / data dfth (1, 79) / 0.00000000000000_wp / data pbcq (1, 79) / -0.00000000000000_wp / data pbch (1, 79) / 0.00000000000000_wp / data clsq (1, 79) / 0.00000000000000_wp / data clsh (1, 79) / 0.00000000000000_wp / data hcount (1, 79) / 0.00000000000000_wp / data ascale (1, 79) / 1.00000000000000_wp / data refcovcn(1, 79) / 0.00000000000000_wp / data refcn (1, 79) / 0.00000000000000_wp / data refsys (1, 79) / 1 / data alphaiw(:,1, 79) / & & 37.7290460_wp, 36.1091840_wp, 32.2722340_wp, 24.0716250_wp, & & 18.3385860_wp, 14.6143630_wp, 12.0774260_wp, 10.2474000_wp, & & 8.8635320_wp, 7.7783310_wp, 6.9031680_wp, 6.1817050_wp, & & 5.0613040_wp, 4.2321700_wp, 3.5957550_wp, 3.0941580_wp, & & 2.6907340_wp, 1.9683670_wp, 1.4994510_wp, 0.9481020_wp, & & 0.6497440_wp, 0.3139430_wp, 0.1830170_wp / ! REF AuH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 79) / 0.16039939518296_wp / data refh (2, 79) / -0.16039939518296_wp / data gffq (2, 79) / 0.02560952126341_wp / data gffh (2, 79) / -0.02560952126341_wp / data dftq (2, 79) / 0.02534000000000_wp / data dfth (2, 79) / -0.02534200000000_wp / data pbcq (2, 79) / 0.16039939518296_wp / data pbch (2, 79) / -0.16039939518296_wp / data clsq (2, 79) / 0.02560952126341_wp / data clsh (2, 79) / -0.02560952126341_wp / data hcount (2, 79) / 1.00000000000000_wp / data ascale (2, 79) / 1.00000000000000_wp / data refcovcn(2, 79) / 0.91830179564855_wp / data refcn (2, 79) / 0.98458933772055_wp / data refsys (2, 79) / 1 / data alphaiw(:,2, 79) / & & 36.6153320_wp, 35.4187520_wp, 32.5691470_wp, 25.9574740_wp, & & 20.5780280_wp, 16.6720520_wp, 13.8374270_wp, 11.7244450_wp, & & 10.1016410_wp, 8.8215770_wp, 7.7887820_wp, 6.9395760_wp, & & 5.6295900_wp, 4.6707850_wp, 3.9429090_wp, 3.3749190_wp, & & 2.9220340_wp, 2.1203720_wp, 1.6065850_wp, 1.0093190_wp, & & 0.6892520_wp, 0.3316860_wp, 0.1930410_wp / data refn(79) / 2 / ! REF Hg - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 80) / 0.0_wp / data refh (1, 80) / 0.00000000000000_wp / data gffq (1, 80) / 0.00000000000000_wp / data gffh (1, 80) / 0.00000000000000_wp / data dftq (1, 80) / 0.0_wp / data dfth (1, 80) / 0.00000000000000_wp / data pbcq (1, 80) / 0.0_wp / data pbch (1, 80) / 0.00000000000000_wp / data clsq (1, 80) / 0.00000000000000_wp / data clsh (1, 80) / 0.00000000000000_wp / data hcount (1, 80) / 0.00000000000000_wp / data ascale (1, 80) / 1.00000000000000_wp / data refcovcn(1, 80) / 0.00000000000000_wp / data refcn (1, 80) / 0.00000000000000_wp / data refsys (1, 80) / 1 / data alphaiw(:,1, 80) / & & 37.1668150_wp, 35.9903170_wp, 32.9876470_wp, 25.5237630_wp, & & 19.5407590_wp, 15.4358360_wp, 12.6124980_wp, 10.5949600_wp, & & 9.0927810_wp, 7.9334090_wp, 7.0116660_wp, 6.2609290_wp, & & 5.1108470_wp, 4.2707020_wp, 3.6306640_wp, 3.1280940_wp, & & 2.7244100_wp, 2.0009140_wp, 1.5295470_wp, 0.9722000_wp, & & 0.6686340_wp, 0.3246570_wp, 0.1896630_wp / ! REF HgH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 80) / -0.04321502684659_wp / data refh (2, 80) / 0.02160751342330_wp / data gffq (2, 80) / 0.11991146919920_wp / data gffh (2, 80) / -0.05995573459960_wp / data dftq (2, 80) / 0.23877800000000_wp / data dfth (2, 80) / -0.11938700000000_wp / data pbcq (2, 80) / -0.04321502684659_wp / data pbch (2, 80) / 0.02160751342330_wp / data clsq (2, 80) / 0.11991146919920_wp / data clsh (2, 80) / -0.05995573459960_wp / data hcount (2, 80) / 2.00000000000000_wp / data ascale (2, 80) / 1.00000000000000_wp / data refcovcn(2, 80) / 1.89515764632510_wp / data refcn (2, 80) / 1.98963020776929_wp / data refsys (2, 80) / 1 / data alphaiw(:,2, 80) / & & 35.5596890_wp, 34.9453750_wp, 33.2600440_wp, 28.2046230_wp, & & 23.0451020_wp, 18.8299000_wp, 15.6024300_wp, 13.1484490_wp, & & 11.2575930_wp, 9.7724990_wp, 8.5831260_wp, 7.6133220_wp, & & 6.1348920_wp, 5.0678290_wp, 4.2663670_wp, 3.6457370_wp, & & 3.1535120_wp, 2.2866750_wp, 1.7331020_wp, 1.0902810_wp, & & 0.7455680_wp, 0.3596280_wp, 0.2095320_wp / data refn(80) / 2 / ! REF Tl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 81) / -0.00000000000001_wp / data refh (1, 81) / 0.00000000000000_wp / data gffq (1, 81) / 0.00000000000000_wp / data gffh (1, 81) / 0.00000000000000_wp / data dftq (1, 81) / -0.00000000000001_wp / data dfth (1, 81) / 0.00000000000000_wp / data pbcq (1, 81) / -0.00000000000001_wp / data pbch (1, 81) / 0.00000000000000_wp / data clsq (1, 81) / 0.00000000000000_wp / data clsh (1, 81) / 0.00000000000000_wp / data hcount (1, 81) / 0.00000000000000_wp / data ascale (1, 81) / 1.00000000000000_wp / data refcovcn(1, 81) / 0.00000000000000_wp / data refcn (1, 81) / 0.00000000000000_wp / data refsys (1, 81) / 1 / data alphaiw(:,1, 81) / & & 75.4787320_wp, 66.9797680_wp, 52.7293310_wp, 33.2800020_wp, & & 23.1647510_wp, 17.3598020_wp, 13.7123950_wp, 11.2540670_wp, & & 9.5015210_wp, 8.1942640_wp, 7.1828260_wp, 6.3767320_wp, & & 5.1706100_wp, 4.3089140_wp, 3.6612600_wp, 3.1566110_wp, & & 2.7528300_wp, 2.0300880_wp, 1.5579660_wp, 0.9964200_wp, & & 0.6883510_wp, 0.3365720_wp, 0.1974540_wp / ! REF TlH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 81) / 0.30915981534272_wp / data refh (2, 81) / -0.30915981534272_wp / data gffq (2, 81) / 0.05732791283824_wp / data gffh (2, 81) / -0.05732791283824_wp / data dftq (2, 81) / -0.01288900000000_wp / data dfth (2, 81) / 0.01289000000000_wp / data pbcq (2, 81) / 0.30915981534272_wp / data pbch (2, 81) / -0.30915981534272_wp / data clsq (2, 81) / 0.05732791283824_wp / data clsh (2, 81) / -0.05732791283824_wp / data hcount (2, 81) / 1.00000000000000_wp / data ascale (2, 81) / 1.00000000000000_wp / data refcovcn(2, 81) / 0.83218042800594_wp / data refcn (2, 81) / 0.92674492705574_wp / data refsys (2, 81) / 1 / data alphaiw(:,2, 81) / & & 73.7909520_wp, 67.2077030_wp, 55.1633950_wp, 36.6818870_wp, & & 26.1091350_wp, 19.7299200_wp, 15.6034900_wp, 12.7753400_wp, & & 10.7414800_wp, 9.2191530_wp, 8.0412980_wp, 7.1046070_wp, & & 5.7107080_wp, 4.7240350_wp, 3.9895440_wp, 3.4223730_wp, & & 2.9722160_wp, 2.1752900_wp, 1.6611010_wp, 1.0561290_wp, & & 0.7272340_wp, 0.3542350_wp, 0.2074800_wp / ! REF TlH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 81) / 0.08292819294371_wp / data refh (3, 81) / -0.04146409647185_wp / data gffq (3, 81) / 0.10187349213041_wp / data gffh (3, 81) / -0.05093674606521_wp / data dftq (3, 81) / 0.22888700000000_wp / data dfth (3, 81) / -0.11444800000000_wp / data pbcq (3, 81) / 0.08292819294371_wp / data pbch (3, 81) / -0.04146409647185_wp / data clsq (3, 81) / 0.10187349213041_wp / data clsh (3, 81) / -0.05093674606521_wp / data hcount (3, 81) / 2.00000000000000_wp / data ascale (3, 81) / 1.00000000000000_wp / data refcovcn(3, 81) / 1.73451304607259_wp / data refcn (3, 81) / 1.93019298965987_wp / data refsys (3, 81) / 1 / data alphaiw(:,3, 81) / & & 51.2159910_wp, 49.0618590_wp, 44.5281440_wp, 34.5954290_wp, & & 26.6152220_wp, 20.8897950_wp, 16.8343740_wp, 13.9090070_wp, & & 11.7406120_wp, 10.0876440_wp, 8.7945760_wp, 7.7596980_wp, & & 6.2135910_wp, 5.1188320_wp, 4.3061810_wp, 3.6812160_wp, & & 3.1873790_wp, 2.3191740_wp, 1.7638260_wp, 1.1158640_wp, & & 0.7661990_wp, 0.3719620_wp, 0.2175450_wp / ! REF TlH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 81) / -0.09717467138010_wp / data refh (4, 81) / 0.03239155712670_wp / data gffq (4, 81) / 0.14012325640618_wp / data gffh (4, 81) / -0.04670775213539_wp / data dftq (4, 81) / 0.32497300000000_wp / data dfth (4, 81) / -0.10832333333333_wp / data pbcq (4, 81) / -0.09717467138010_wp / data pbch (4, 81) / 0.03239155712670_wp / data clsq (4, 81) / 0.14012325640618_wp / data clsh (4, 81) / -0.04670775213539_wp / data hcount (4, 81) / 3.00000000000000_wp / data ascale (4, 81) / 1.00000000000000_wp / data refcovcn(4, 81) / 2.64455909521743_wp / data refcn (4, 81) / 2.94201332191403_wp / data refsys (4, 81) / 1 / data alphaiw(:,4, 81) / & & 44.4232940_wp, 43.5695950_wp, 41.2468990_wp, 34.4223640_wp, & & 27.6300950_wp, 22.1919640_wp, 18.1026400_wp, 15.0481770_wp, & & 12.7356250_wp, 10.9495660_wp, 9.5411710_wp, 8.4086990_wp, & & 6.7118360_wp, 5.5101390_wp, 4.6201450_wp, 3.9379650_wp, & & 3.4008700_wp, 2.4620390_wp, 1.8658870_wp, 1.1752790_wp, & & 0.8049870_wp, 0.3896270_wp, 0.2275810_wp / data refn(81) / 4 / ! REF Pb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 82) / -0.00000000000001_wp / data refh (1, 82) / 0.00000000000000_wp / data gffq (1, 82) / 0.00000000000000_wp / data gffh (1, 82) / 0.00000000000000_wp / data dftq (1, 82) / -0.00000000000001_wp / data dfth (1, 82) / 0.00000000000000_wp / data pbcq (1, 82) / -0.00000000000001_wp / data pbch (1, 82) / 0.00000000000000_wp / data clsq (1, 82) / 0.00000000000000_wp / data clsh (1, 82) / 0.00000000000000_wp / data hcount (1, 82) / 0.00000000000000_wp / data ascale (1, 82) / 1.00000000000000_wp / data refcovcn(1, 82) / 0.00000000000000_wp / data refcn (1, 82) / 0.00000000000000_wp / data refsys (1, 82) / 1 / data alphaiw(:,1, 82) / & & 63.2905510_wp, 59.5286430_wp, 51.2607860_wp, 35.4025850_wp, & & 25.1394190_wp, 18.7947900_wp, 14.7040930_wp, 11.9322080_wp, & & 9.9660590_wp, 8.5145470_wp, 7.4056250_wp, 6.5334430_wp, & & 5.2518040_wp, 4.3552580_wp, 3.6919830_wp, 3.1808980_wp, & & 2.7750050_wp, 2.0530120_wp, 1.5823440_wp, 1.0201520_wp, & & 0.7090500_wp, 0.3497720_wp, 0.2060120_wp / ! REF PbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 82) / 0.25127061741389_wp / data refh (2, 82) / -0.25127061741389_wp / data gffq (2, 82) / 0.11449566751294_wp / data gffh (2, 82) / -0.11449566751294_wp / data dftq (2, 82) / 0.15350100000000_wp / data dfth (2, 82) / -0.15350000000000_wp / data pbcq (2, 82) / 0.25127061741389_wp / data pbch (2, 82) / -0.25127061741389_wp / data clsq (2, 82) / 0.11449566751294_wp / data clsh (2, 82) / -0.11449566751294_wp / data hcount (2, 82) / 1.00000000000000_wp / data ascale (2, 82) / 1.00000000000000_wp / data refcovcn(2, 82) / 0.90267202371440_wp / data refcn (2, 82) / 0.93830467603587_wp / data refsys (2, 82) / 1 / data alphaiw(:,2, 82) / & & 57.4725650_wp, 54.8466790_wp, 48.8575900_wp, 36.1749940_wp, & & 26.8405620_wp, 20.5425950_wp, 16.2594910_wp, 13.2605030_wp, & & 11.0893760_wp, 9.4661890_wp, 8.2168000_wp, 7.2301920_wp, & & 5.7780700_wp, 4.7643580_wp, 4.0179560_wp, 3.4461300_wp, & & 2.9946910_wp, 2.1989640_wp, 1.6860470_wp, 1.0800310_wp, & & 0.7479170_wp, 0.3673300_wp, 0.2159550_wp / ! REF PbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 82) / 0.36893958472478_wp / data refh (3, 82) / -0.18446979236239_wp / data gffq (3, 82) / 0.16758459323190_wp / data gffh (3, 82) / -0.08379229661595_wp / data dftq (3, 82) / 0.25734000000000_wp / data dfth (3, 82) / -0.12867100000000_wp / data pbcq (3, 82) / 0.36893958472478_wp / data pbch (3, 82) / -0.18446979236239_wp / data clsq (3, 82) / 0.16758459323190_wp / data clsh (3, 82) / -0.08379229661595_wp / data hcount (3, 82) / 2.00000000000000_wp / data ascale (3, 82) / 1.00000000000000_wp / data refcovcn(3, 82) / 1.86326667138745_wp / data refcn (3, 82) / 1.93560176827475_wp / data refsys (3, 82) / 1 / data alphaiw(:,3, 82) / & & 53.0414450_wp, 51.0751360_wp, 46.8366890_wp, 36.7990540_wp, & & 28.3107680_wp, 22.1045460_wp, 17.6826350_wp, 14.4967630_wp, & & 12.1481600_wp, 10.3717920_wp, 8.9944640_wp, 7.9020540_wp, & & 6.2898170_wp, 5.1644070_wp, 4.3379580_wp, 3.7072310_wp, & & 3.2113990_wp, 2.3434100_wp, 1.7888720_wp, 1.1395320_wp, & & 0.7865880_wp, 0.3848350_wp, 0.2258800_wp / ! REF PbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 82) / 0.20035516415189_wp / data refh (4, 82) / -0.06678505471730_wp / data gffq (4, 82) / 0.18265663815354_wp / data gffh (4, 82) / -0.06088554605118_wp / data dftq (4, 82) / 0.21484200000000_wp / data dfth (4, 82) / -0.07161600000000_wp / data pbcq (4, 82) / 0.20035516415189_wp / data pbch (4, 82) / -0.06678505471730_wp / data clsq (4, 82) / 0.18265663815354_wp / data clsh (4, 82) / -0.06088554605118_wp / data hcount (4, 82) / 3.00000000000000_wp / data ascale (4, 82) / 1.00000000000000_wp / data refcovcn(4, 82) / 2.79951773292937_wp / data refcn (4, 82) / 2.90809757363721_wp / data refsys (4, 82) / 1 / data alphaiw(:,4, 82) / & & 53.1115280_wp, 51.7198390_wp, 48.1733620_wp, 38.8959490_wp, & & 30.4802980_wp, 24.0395110_wp, 19.3203190_wp, 15.8625500_wp, & & 13.2876830_wp, 11.3287250_wp, 9.8050600_wp, 8.5950040_wp, & & 6.8096590_wp, 5.5666540_wp, 4.6574470_wp, 3.9666200_wp, & & 3.4259370_wp, 2.4857500_wp, 1.8900620_wp, 1.1981450_wp, & & 0.8247670_wp, 0.4021920_wp, 0.2357430_wp / ! REF PbH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (5, 82) / 0.01348187443840_wp / data refh (5, 82) / -0.00337046860960_wp / data gffq (5, 82) / 0.17825662719618_wp / data gffh (5, 82) / -0.04456415679904_wp / data dftq (5, 82) / 0.25957200000000_wp / data dfth (5, 82) / -0.06489175000000_wp / data pbcq (5, 82) / 0.01348187443840_wp / data pbch (5, 82) / -0.00337046860960_wp / data clsq (5, 82) / 0.17825662719618_wp / data clsh (5, 82) / -0.04456415679904_wp / data hcount (5, 82) / 4.00000000000000_wp / data ascale (5, 82) / 1.00000000000000_wp / data refcovcn(5, 82) / 3.76444392234350_wp / data refcn (5, 82) / 3.90982050474815_wp / data refsys (5, 82) / 1 / data alphaiw(:,5, 82) / & & 50.0879780_wp, 49.2042630_wp, 46.7719060_wp, 39.3982430_wp, & & 31.7542100_wp, 25.4539200_wp, 20.6426050_wp, 17.0297710_wp, & & 14.2980180_wp, 12.1992850_wp, 10.5566110_wp, 9.2468670_wp, & & 7.3088260_wp, 5.9581810_wp, 4.9713460_wp, 4.2231630_wp, & & 3.6391300_wp, 2.6281690_wp, 1.9916070_wp, 1.2570530_wp, & & 0.8631290_wp, 0.4196110_wp, 0.2456340_wp / data refn(82) / 5 / ! REF Bi - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 83) / -0.00000000000000_wp / data refh (1, 83) / 0.00000000000000_wp / data gffq (1, 83) / 0.00000000000000_wp / data gffh (1, 83) / 0.00000000000000_wp / data dftq (1, 83) / -0.00000000000000_wp / data dfth (1, 83) / 0.00000000000000_wp / data pbcq (1, 83) / -0.00000000000000_wp / data pbch (1, 83) / 0.00000000000000_wp / data clsq (1, 83) / 0.00000000000000_wp / data clsh (1, 83) / 0.00000000000000_wp / data hcount (1, 83) / 0.00000000000000_wp / data ascale (1, 83) / 1.00000000000000_wp / data refcovcn(1, 83) / 0.00000000000000_wp / data refcn (1, 83) / 0.00000000000000_wp / data refsys (1, 83) / 1 / data alphaiw(:,1, 83) / & & 51.1916750_wp, 49.4069930_wp, 44.9458450_wp, 34.1505430_wp, & & 25.5045870_wp, 19.5073500_wp, 15.3898030_wp, 12.4998210_wp, & & 10.4110930_wp, 8.8561170_wp, 7.6660440_wp, 6.7322080_wp, & & 5.3700990_wp, 4.4292980_wp, 3.7418080_wp, 3.2175040_wp, & & 2.8044220_wp, 2.0757420_wp, 1.6033620_wp, 1.0390450_wp, & & 0.7253430_wp, 0.3603050_wp, 0.2129720_wp / ! REF BiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 83) / 0.16648528849973_wp / data refh (2, 83) / -0.16648528849972_wp / data gffq (2, 83) / 0.04276095694715_wp / data gffh (2, 83) / -0.04276095694715_wp / data dftq (2, 83) / 0.08093600000000_wp / data dfth (2, 83) / -0.08093500000000_wp / data pbcq (2, 83) / 0.16648528849973_wp / data pbch (2, 83) / -0.16648528849972_wp / data clsq (2, 83) / 0.04276095694715_wp / data clsh (2, 83) / -0.04276095694715_wp / data hcount (2, 83) / 1.00000000000000_wp / data ascale (2, 83) / 1.00000000000000_wp / data refcovcn(2, 83) / 0.93840398774753_wp / data refcn (2, 83) / 0.98198108329616_wp / data refsys (2, 83) / 1 / data alphaiw(:,2, 83) / & & 51.6147800_wp, 50.0629560_wp, 46.1204110_wp, 36.1339090_wp, & & 27.6118910_wp, 21.4077340_wp, 17.0101490_wp, 13.8592580_wp, & & 11.5510200_wp, 9.8174290_wp, 8.4832410_wp, 7.4329030_wp, & & 5.8982610_wp, 4.8394220_wp, 4.0683880_wp, 3.4831190_wp, & & 3.0243540_wp, 2.2217570_wp, 1.7070420_wp, 1.0988490_wp, & & 0.7641350_wp, 0.3778150_wp, 0.2228850_wp / ! REF BiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 83) / 0.27582968178310_wp / data refh (3, 83) / -0.13791484089155_wp / data gffq (3, 83) / 0.06545183973370_wp / data gffh (3, 83) / -0.03272591986685_wp / data dftq (3, 83) / 0.14715900000000_wp / data dfth (3, 83) / -0.07358900000000_wp / data pbcq (3, 83) / 0.27582968178310_wp / data pbch (3, 83) / -0.13791484089155_wp / data clsq (3, 83) / 0.06545183973370_wp / data clsh (3, 83) / -0.03272591986685_wp / data hcount (3, 83) / 2.00000000000000_wp / data ascale (3, 83) / 1.00000000000000_wp / data refcovcn(3, 83) / 1.87829610127455_wp / data refcn (3, 83) / 1.96550673996239_wp / data refsys (3, 83) / 1 / data alphaiw(:,3, 83) / & & 51.7479250_wp, 50.4406230_wp, 47.0464190_wp, 37.9441110_wp, & & 29.6097990_wp, 23.2406220_wp, 18.5881070_wp, 15.1912320_wp, & & 12.6725630_wp, 10.7660510_wp, 9.2914280_wp, 8.1270340_wp, & & 6.4226970_wp, 5.2472620_wp, 4.3934730_wp, 3.7477030_wp, & & 3.2435420_wp, 2.3673900_wp, 1.8104910_wp, 1.1585430_wp, & & 0.8028630_wp, 0.3953020_wp, 0.2327880_wp / ! REF BiH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (4, 83) / 0.35078718856604_wp / data refh (4, 83) / -0.11692906285535_wp / data gffq (4, 83) / 0.07662886467999_wp / data gffh (4, 83) / -0.02554295489333_wp / data dftq (4, 83) / 0.19820500000000_wp / data dfth (4, 83) / -0.06606666666667_wp / data pbcq (4, 83) / 0.35078718856604_wp / data pbch (4, 83) / -0.11692906285535_wp / data clsq (4, 83) / 0.07662886467999_wp / data clsh (4, 83) / -0.02554295489333_wp / data hcount (4, 83) / 3.00000000000000_wp / data ascale (4, 83) / 1.00000000000000_wp / data refcovcn(4, 83) / 2.81907131341312_wp / data refcn (4, 83) / 2.94995150877077_wp / data refsys (4, 83) / 1 / data alphaiw(:,4, 83) / & & 51.5178550_wp, 50.4932930_wp, 47.7156380_wp, 39.5948620_wp, & & 31.5084490_wp, 25.0123180_wp, 20.1276560_wp, 16.4983230_wp, & & 13.7774350_wp, 11.7031450_wp, 10.0914150_wp, 8.8151820_wp, & & 6.9437270_wp, 5.6530110_wp, 4.7171930_wp, 4.0113480_wp, & & 3.4620540_wp, 2.5126730_wp, 1.9137260_wp, 1.2181320_wp, & & 0.8415320_wp, 0.4127710_wp, 0.2426840_wp / data refn(83) / 4 / ! REF Po - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 84) / 0.00000000000001_wp / data refh (1, 84) / 0.00000000000000_wp / data gffq (1, 84) / 0.00000000000000_wp / data gffh (1, 84) / 0.00000000000000_wp / data dftq (1, 84) / 0.00000000000001_wp / data dfth (1, 84) / 0.00000000000000_wp / data pbcq (1, 84) / 0.00000000000001_wp / data pbch (1, 84) / 0.00000000000000_wp / data clsq (1, 84) / 0.00000000000000_wp / data clsh (1, 84) / 0.00000000000000_wp / data hcount (1, 84) / 0.00000000000000_wp / data ascale (1, 84) / 1.00000000000000_wp / data refcovcn(1, 84) / 0.00000000000000_wp / data refcn (1, 84) / 0.00000000000000_wp / data refsys (1, 84) / 1 / data alphaiw(:,1, 84) / & & 45.7354800_wp, 44.5177550_wp, 41.3554830_wp, 32.9793560_wp, & & 25.5092680_wp, 19.9242900_wp, 15.8977680_wp, 12.9790260_wp, & & 10.8242560_wp, 9.1984520_wp, 7.9445240_wp, 6.9570500_wp, & & 5.5167450_wp, 4.5271540_wp, 3.8097850_wp, 3.2672340_wp, & & 2.8429600_wp, 2.1014180_wp, 1.6245240_wp, 1.0563850_wp, & & 0.7399150_wp, 0.3695680_wp, 0.2190670_wp / ! REF PoH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 84) / 0.13640050127609_wp / data refh (2, 84) / -0.13640050127609_wp / data gffq (2, 84) / -0.04479748091835_wp / data gffh (2, 84) / 0.04479748091835_wp / data dftq (2, 84) / 0.01268700000000_wp / data dfth (2, 84) / -0.01268500000000_wp / data pbcq (2, 84) / 0.13640050127609_wp / data pbch (2, 84) / -0.13640050127609_wp / data clsq (2, 84) / -0.04479748091835_wp / data clsh (2, 84) / 0.04479748091835_wp / data hcount (2, 84) / 1.00000000000000_wp / data ascale (2, 84) / 1.00000000000000_wp / data refcovcn(2, 84) / 0.93512916979697_wp / data refcn (2, 84) / 0.98152738589119_wp / data refsys (2, 84) / 1 / data alphaiw(:,2, 84) / & & 47.9831520_wp, 46.8085170_wp, 43.7444240_wp, 35.4613210_wp, & & 27.8088110_wp, 21.9082420_wp, 17.5604940_wp, 14.3629380_wp, & & 11.9797160_wp, 10.1702660_wp, 8.7691240_wp, 7.6631150_wp, & & 6.0479100_wp, 4.9390680_wp, 4.1374920_wp, 3.5335950_wp, & & 3.0634060_wp, 2.2476620_wp, 1.7283170_wp, 1.1162240_wp, & & 0.7787240_wp, 0.3870890_wp, 0.2289900_wp / ! REF PoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (3, 84) / 0.28152411931918_wp / data refh (3, 84) / -0.14076205965959_wp / data gffq (3, 84) / -0.02201995669726_wp / data gffh (3, 84) / 0.01100997834863_wp / data dftq (3, 84) / 0.01564400000000_wp / data dfth (3, 84) / -0.00783200000000_wp / data pbcq (3, 84) / 0.28152411931918_wp / data pbch (3, 84) / -0.14076205965959_wp / data clsq (3, 84) / -0.02201995669726_wp / data clsh (3, 84) / 0.01100997834863_wp / data hcount (3, 84) / 2.00000000000000_wp / data ascale (3, 84) / 1.00000000000000_wp / data refcovcn(3, 84) / 1.87110482058901_wp / data refcn (3, 84) / 1.96393490432407_wp / data refsys (3, 84) / 1 / data alphaiw(:,3, 84) / & & 49.9757880_wp, 48.8536140_wp, 45.9097740_wp, 37.7785020_wp, & & 29.9993350_wp, 23.8231110_wp, 19.1794330_wp, 15.7185060_wp, & & 13.1162960_wp, 11.1291240_wp, 9.5845740_wp, 8.3625420_wp, & & 6.5753180_wp, 5.3486700_wp, 4.4636720_wp, 3.7988870_wp, & & 3.2830670_wp, 2.3934820_wp, 1.8318420_wp, 1.1759270_wp, & & 0.8174500_wp, 0.4045760_wp, 0.2388960_wp / data refn(84) / 3 / ! REF At - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 85) / 0.00000000000001_wp / data refh (1, 85) / 0.00000000000000_wp / data gffq (1, 85) / 0.00000000000000_wp / data gffh (1, 85) / 0.00000000000000_wp / data dftq (1, 85) / 0.00000000000001_wp / data dfth (1, 85) / 0.00000000000000_wp / data pbcq (1, 85) / 0.00000000000001_wp / data pbch (1, 85) / 0.00000000000000_wp / data clsq (1, 85) / 0.00000000000000_wp / data clsh (1, 85) / 0.00000000000000_wp / data hcount (1, 85) / 0.00000000000000_wp / data ascale (1, 85) / 1.00000000000000_wp / data refcovcn(1, 85) / 0.00000000000000_wp / data refcn (1, 85) / 0.00000000000000_wp / data refsys (1, 85) / 1 / data alphaiw(:,1, 85) / & & 39.1638670_wp, 38.4250150_wp, 36.4213580_wp, 30.5411780_wp, & & 24.6134160_wp, 19.7657890_wp, 16.0524090_wp, 13.2471470_wp, & & 11.1156700_wp, 9.4745710_wp, 8.1909470_wp, 7.1705270_wp, & & 5.6711490_wp, 4.6378720_wp, 3.8904420_wp, 3.3277200_wp, & & 2.8899970_wp, 2.1310810_wp, 1.6471780_wp, 1.0734420_wp, & & 0.7539160_wp, 0.3784910_wp, 0.2250150_wp / ! REF AtH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (2, 85) / 0.03800713219800_wp / data refh (2, 85) / -0.03800713219800_wp / data gffq (2, 85) / -0.07596582020292_wp / data gffh (2, 85) / 0.07596582020292_wp / data dftq (2, 85) / -0.04863100000000_wp / data dfth (2, 85) / 0.04863400000000_wp / data pbcq (2, 85) / 0.03800713219800_wp / data pbch (2, 85) / -0.03800713219800_wp / data clsq (2, 85) / -0.07596582020292_wp / data clsh (2, 85) / 0.07596582020292_wp / data hcount (2, 85) / 1.00000000000000_wp / data ascale (2, 85) / 1.00000000000000_wp / data refcovcn(2, 85) / 0.97711087656722_wp / data refcn (2, 85) / 0.99539313449513_wp / data refsys (2, 85) / 1 / data alphaiw(:,2, 85) / & & 42.3026280_wp, 41.5366110_wp, 39.4596880_wp, 33.3254640_wp, & & 27.0380510_wp, 21.8068890_wp, 17.7463530_wp, 14.6509070_wp, & & 12.2850030_wp, 10.4566080_wp, 9.0232990_wp, 7.8825660_wp, & & 6.2059600_wp, 5.0520660_wp, 4.2196050_wp, 3.5950280_wp, & & 3.1110670_wp, 2.2775460_wp, 1.7510350_wp, 1.1332590_wp, & & 0.7926970_wp, 0.3959980_wp, 0.2349320_wp / data refn(85) / 2 / ! REF Rn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1, 86) / 0.0_wp / data refh (1, 86) / 0.00000000000000_wp / data gffq (1, 86) / 0.00000000000000_wp / data gffh (1, 86) / 0.00000000000000_wp / data dftq (1, 86) / 0.0_wp / data dfth (1, 86) / 0.00000000000000_wp / data pbcq (1, 86) / 0.0_wp / data pbch (1, 86) / 0.00000000000000_wp / data clsq (1, 86) / 0.00000000000000_wp / data clsh (1, 86) / 0.00000000000000_wp / data hcount (1, 86) / 0.00000000000000_wp / data ascale (1, 86) / 1.00000000000000_wp / data refcovcn(1, 86) / 0.00000000000000_wp / data refcn (1, 86) / 0.00000000000000_wp / data refsys (1, 86) / 1 / data alphaiw(:,1, 86) / & & 33.6514050_wp, 33.1852420_wp, 31.8852830_wp, 27.7786920_wp, & & 23.2154680_wp, 19.1736050_wp, 15.8877090_wp, 13.2945880_wp, & & 11.2595530_wp, 9.6544200_wp, 8.3760900_wp, 7.3462510_wp, & & 5.8137240_wp, 4.7476360_wp, 3.9742240_wp, 3.3924070_wp, & & 2.9410550_wp, 2.1630540_wp, 1.6707900_wp, 1.0904110_wp, & & 0.7676850_wp, 0.3873300_wp, 0.2309680_wp / data refn(86) / 1 / ! REF Cn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1,112) / 0.00000000000000_wp / data refh (1,112) / 0.00000000000000_wp / data gffq (1,112) / 0.00000000000000_wp / data gffh (1,112) / 0.00000000000000_wp / data dftq (1,112) / 0.00000000000000_wp / data dfth (1,112) / 0.00000000000000_wp / data pbcq (1,112) / 0.00000000000000_wp / data pbch (1,112) / 0.00000000000000_wp / data clsq (1,112) / 0.00000000000000_wp / data clsh (1,112) / 0.00000000000000_wp / data hcount (1,112) / 0.00000000000000_wp / data ascale (1,112) / 1.00000000000000_wp / data refcovcn(1,112) / 0.00000000000000_wp / data refcn (1,112) / 0.00000000000000_wp / data refsys (1,112) / 1 / data alphaiw(:,1,112) / & & 28.9658506_wp, 28.5229043_wp, 27.3194441_wp, 23.7497041_wp, & & 20.0600679_wp, 16.9382662_wp, 14.4456995_wp, 12.4709213_wp, & & 10.8915816_wp, 9.6105637_wp, 8.5564757_wp, 7.6775158_wp, & & 6.3032570_wp, 5.2860251_wp, 4.5087413_wp, 3.8995856_wp, & & 3.4123111_wp, 2.5460363_wp, 1.9872976_wp, 1.3293939_wp, & & 0.9663593_wp, 0.5321666_wp, 0.3423450_wp / data refn(112) / 1 / ! REF NhH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1,113) / 0.10288904092396_wp / data refh (1,113) / -0.10288904092396_wp / data gffq (1,113) / 0.10288904092396_wp / data gffh (1,113) / -0.10288904092396_wp / data dftq (1,113) / 0.10288904092396_wp / data dfth (1,113) / -0.10288904092396_wp / data pbcq (1,113) / 0.10288904092396_wp / data pbch (1,113) / -0.10288904092396_wp / data clsq (1,113) / 0.10288904092396_wp / data clsh (1,113) / -0.10288904092396_wp / data hcount (1,113) / 1.00000000000000_wp / data ascale (1,113) / 1.00000000000000_wp / data refcovcn(1,113) / 0.83118288370659_wp / data refcn (1,113) / 0.94277714762458_wp / data refsys (1,113) / 1 / data alphaiw(:,1,113) / & & 36.8515202_wp, 35.9314075_wp, 33.7296086_wp, 28.2311084_wp, & & 23.2301521_wp, 19.2714758_wp, 16.2269059_wp, 13.8738534_wp, & & 12.0270465_wp, 10.5514261_wp, 9.3517015_wp, 8.3607091_wp, & & 6.8266410_wp, 5.7014944_wp, 4.8468778_wp, 4.1800460_wp, & & 3.6485283_wp, 2.7081324_wp, 2.1050561_wp, 1.3991594_wp, & & 1.0122747_wp, 0.5535296_wp, 0.3548537_wp / data refn(113) / 1 / ! REF Fl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1,114) / 0.00000000000000_wp / data refh (1,114) / 0.00000000000000_wp / data gffq (1,114) / 0.00000000000000_wp / data gffh (1,114) / 0.00000000000000_wp / data dftq (1,114) / 0.00000000000000_wp / data dfth (1,114) / 0.00000000000000_wp / data pbcq (1,114) / 0.00000000000000_wp / data pbch (1,114) / 0.00000000000000_wp / data clsq (1,114) / 0.00000000000000_wp / data clsh (1,114) / 0.00000000000000_wp / data hcount (1,114) / 0.00000000000000_wp / data ascale (1,114) / 1.00000000000000_wp / data refcovcn(1,114) / 0.00000000000000_wp / data refcn (1,114) / 0.00000000000000_wp / data refsys (1,114) / 1 / data alphaiw(:,1,114) / & & 31.0177261_wp, 30.3409187_wp, 28.5968922_wp, 24.0264841_wp, & & 19.8927260_wp, 16.6470264_wp, 14.1460801_wp, 12.2005462_wp, & & 10.6619593_wp, 9.4233104_wp, 8.4088155_wp, 7.5647344_wp, & & 6.2444458_wp, 5.2627485_wp, 4.5076687_wp, 3.9118848_wp, & & 3.4323326_wp, 2.5724899_wp, 2.0125562_wp, 1.3479270_wp, & & 0.9794339_wp, 0.5389514_wp, 0.3469517_wp / data refn(114) / 1 / ! REF LvH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1,116) / 0.04481663412472_wp / data refh (1,116) / -0.02240831706236_wp / data gffq (1,116) / 0.04481663412472_wp / data gffh (1,116) / -0.02240831706236_wp / data dftq (1,116) / 0.04481663412472_wp / data dfth (1,116) / -0.02240831706236_wp / data pbcq (1,116) / 0.04481663412472_wp / data pbch (1,116) / -0.02240831706236_wp / data clsq (1,116) / 0.04481663412472_wp / data clsh (1,116) / -0.02240831706236_wp / data hcount (1,116) / 2.00000000000000_wp / data ascale (1,116) / 1.00000000000000_wp / data refcovcn(1,116) / 1.74812370366573_wp / data refcn (1,116) / 1.98131399263162_wp / data refsys (1,116) / 1 / data alphaiw(:,1,116) / & & 62.5965347_wp, 59.9793469_wp, 54.2098284_wp, 41.6476762_wp, & & 31.8504866_wp, 24.9639388_wp, 20.1291251_wp, 16.6500840_wp, & & 14.0715476_wp, 12.1054557_wp, 10.5676443_wp, 9.3376437_wp, & & 7.5027755_wp, 6.2067008_wp, 5.2468060_wp, 4.5100150_wp, & & 3.9287041_wp, 2.9084035_wp, 2.2561760_wp, 1.4921393_wp, & & 1.0737727_wp, 0.5817618_wp, 0.3715195_wp / data refn(115) / 1 / ! REF McH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1,115) / 0.10991065534975_wp / data refh (1,115) / -0.10991065534975_wp / data gffq (1,115) / 0.10991065534975_wp / data gffh (1,115) / -0.10991065534975_wp / data dftq (1,115) / 0.10991065534975_wp / data dfth (1,115) / -0.10991065534975_wp / data pbcq (1,115) / 0.10991065534975_wp / data pbch (1,115) / -0.10991065534975_wp / data clsq (1,115) / 0.10991065534975_wp / data clsh (1,115) / -0.10991065534975_wp / data hcount (1,115) / 1.00000000000000_wp / data ascale (1,115) / 1.00000000000000_wp / data refcovcn(1,115) / 0.80392173226442_wp / data refcn (1,115) / 0.91220333076895_wp / data refsys (1,115) / 1 / data alphaiw(:,1,115) / & & 50.5879876_wp, 48.5224886_wp, 43.8104441_wp, 33.6795593_wp, & & 26.0680976_wp, 20.7866748_wp, 17.0594839_wp, 14.3406936_wp, & & 12.2916388_wp, 10.7020689_wp, 9.4379170_wp, 8.4110146_wp, & & 6.8482249_wp, 5.7186423_wp, 4.8669543_wp, 4.2042872_wp, & & 3.6761256_wp, 2.7387147_wp, 2.1335072_wp, 1.4195987_wp, & & 1.0262708_wp, 0.5601697_wp, 0.3590984_wp / data refn(116) / 1 / ! REF TsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1,117) / 0.07044735360796_wp / data refh (1,117) / -0.07044735360796_wp / data gffq (1,117) / 0.07044735360796_wp / data gffh (1,117) / -0.07044735360796_wp / data dftq (1,117) / 0.07044735360796_wp / data dfth (1,117) / -0.07044735360796_wp / data pbcq (1,117) / 0.07044735360796_wp / data pbch (1,117) / -0.07044735360796_wp / data clsq (1,117) / 0.07044735360796_wp / data clsh (1,117) / -0.07044735360796_wp / data hcount (1,117) / 1.00000000000000_wp / data ascale (1,117) / 1.00000000000000_wp / data refcovcn(1,117) / 0.85819693463106_wp / data refcn (1,117) / 0.97277918745352_wp / data refsys (1,117) / 1 / data alphaiw(:,1,117) / & & 68.0864127_wp, 64.1264282_wp, 56.6470176_wp, 42.0637390_wp, & & 31.4475652_wp, 24.2894637_wp, 19.3977301_wp, 15.9410604_wp, & & 13.4120039_wp, 11.5024670_wp, 10.0205855_wp, 8.8430108_wp, & & 7.0995079_wp, 5.8772976_wp, 4.9763464_wp, 4.2864060_wp, & & 3.7423450_wp, 2.7856521_wp, 2.1708261_wp, 1.4447260_wp, & & 1.0436089_wp, 0.5684047_wp, 0.3641795_wp / data refn(117) / 1 / ! REF Og - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 data refq (1,118) / 0.00000000000000_wp / data refh (1,118) / 0.00000000000000_wp / data gffq (1,118) / 0.00000000000000_wp / data gffh (1,118) / 0.00000000000000_wp / data dftq (1,118) / 0.00000000000000_wp / data dfth (1,118) / 0.00000000000000_wp / data pbcq (1,118) / 0.00000000000000_wp / data pbch (1,118) / 0.00000000000000_wp / data clsq (1,118) / 0.00000000000000_wp / data clsh (1,118) / 0.00000000000000_wp / data hcount (1,118) / 0.00000000000000_wp / data ascale (1,118) / 1.00000000000000_wp / data refcovcn(1,118) / 0.00000000000000_wp / data refcn (1,118) / 0.00000000000000_wp / data refsys (1,118) / 1 / data alphaiw(:,1,118) / & & 60.1915989_wp, 57.8350021_wp, 52.2126738_wp, 39.5649630_wp, & & 29.8330516_wp, 23.1060271_wp, 18.4549609_wp, 15.1539330_wp, & & 12.7366393_wp, 10.9128902_wp, 9.4998323_wp, 8.3792180_wp, & & 6.7254432_wp, 5.5711554_wp, 4.7232296_wp, 4.0753582_wp, & & 3.5649854_wp, 2.6668767_wp, 2.0874183_wp, 1.3980570_wp, & & 1.0139007_wp, 0.5552450_wp, 0.3569580_wp / data refn(118) / 1 / xtb-6.7.1/include/xtb.h000066400000000000000000000272441465000664200147270ustar00rootroot00000000000000/* This file is part of xtb. * * Copyright (C) 2019-2020 Sebastian Ehlert * * This program 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. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public License * along with this program. If not, see . */ #pragma once #define XTB_API_ENTRY #define XTB_API_CALL #define XTB_API_SUFFIX__VERSION_1_0_0 /// Define proprocessor to allow to check for specific API features #define XTB_API_VERSION 10000 #define XTB_VERSION_6_3_0 1 #define XTB_VERSION_6_3_1 1 #define XTB_VERSION_6_3_2 1 #define XTB_VERSION_6_3_3 1 /// Possible print levels for API calls #define XTB_VERBOSITY_FULL 2 #define XTB_VERBOSITY_MINIMAL 1 #define XTB_VERBOSITY_MUTED 0 /// Convencience macro for deleting a handle #define xtb_delete(ptr) _Generic((ptr), \ xtb_TEnvironment: xtb_delEnvironment, \ xtb_TMolecule: xtb_delMolecule, \ xtb_TCalculator: xtb_delCalculator, \ xtb_TResults: xtb_delResults \ )(&ptr) #ifdef __cplusplus extern "C" { #else #include #endif /* * Opaque pointers to Fortran objects **/ /// Calculation environment class typedef struct _xtb_TEnvironment* xtb_TEnvironment; /// Molecular structure data class typedef struct _xtb_TMolecule* xtb_TMolecule; /// Single point calculator class typedef struct _xtb_TCalculator* xtb_TCalculator; /// Single point results class typedef struct _xtb_TResults* xtb_TResults; /* * Query for semantic API version **/ /// Returns API version as 10000 * major + 100 * minor + 1 * patch extern XTB_API_ENTRY int XTB_API_CALL xtb_getAPIVersion() XTB_API_SUFFIX__VERSION_1_0_0; /* * Calculation environment **/ /// Create new xtb calculation environment object extern XTB_API_ENTRY xtb_TEnvironment XTB_API_CALL xtb_newEnvironment(void) XTB_API_SUFFIX__VERSION_1_0_0; /// Delete a xtb calculation environment object extern XTB_API_ENTRY void XTB_API_CALL xtb_delEnvironment(xtb_TEnvironment* /* env */) XTB_API_SUFFIX__VERSION_1_0_0; /// Check current status of calculation environment extern XTB_API_ENTRY int XTB_API_CALL xtb_checkEnvironment(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0; /// Show and empty error stack extern XTB_API_ENTRY void XTB_API_CALL xtb_showEnvironment(xtb_TEnvironment /* env */, const char* /* message */) XTB_API_SUFFIX__VERSION_1_0_0; /// Return and empty error stack extern XTB_API_ENTRY void XTB_API_CALL xtb_getError(xtb_TEnvironment /* env */, char* /* buffer */, const int* /* buffersize */) XTB_API_SUFFIX__VERSION_1_0_0; /// Bind output from this environment extern XTB_API_ENTRY void XTB_API_CALL xtb_setOutput(xtb_TEnvironment /* env */, const char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; /// Release output unit from this environment extern XTB_API_ENTRY void XTB_API_CALL xtb_releaseOutput(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0; /// Set verbosity of calculation output extern XTB_API_ENTRY void XTB_API_CALL xtb_setVerbosity(xtb_TEnvironment /* env */, int /* verbosity */) XTB_API_SUFFIX__VERSION_1_0_0; /* * Molecular structure data class **/ /// Create new molecular structure data (quantities in Bohr) extern XTB_API_ENTRY xtb_TMolecule XTB_API_CALL xtb_newMolecule(xtb_TEnvironment /* env */, const int* /* natoms */, const int* /* numbers [natoms] */, const double* /* positions [natoms][3] */, const double* /* charge in e */, const int* /* uhf */, const double* /* lattice [3][3] */, const bool* /* periodic [3] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Delete molecular structure data extern XTB_API_ENTRY void XTB_API_CALL xtb_delMolecule(xtb_TMolecule* /* mol */) XTB_API_SUFFIX__VERSION_1_0_0; /// Update coordinates and lattice parameters (quantities in Bohr) extern XTB_API_ENTRY void XTB_API_CALL xtb_updateMolecule(xtb_TEnvironment /* env */, xtb_TMolecule /* mol */, const double* /* positions [natoms][3] */, const double* /* lattice [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0; /* * Singlepoint calculator **/ /// Create new calculator object extern XTB_API_ENTRY xtb_TCalculator XTB_API_CALL xtb_newCalculator(void) XTB_API_SUFFIX__VERSION_1_0_0; /// Delete calculator object extern XTB_API_ENTRY void XTB_API_CALL xtb_delCalculator(xtb_TCalculator* /* calc */) XTB_API_SUFFIX__VERSION_1_0_0; /// Load GFN0-xTB calculator extern XTB_API_ENTRY void XTB_API_CALL xtb_loadGFN0xTB(xtb_TEnvironment /* env */, xtb_TMolecule /* mol */, xtb_TCalculator /* calc */, char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; /// Load GFN1-xTB calculator extern XTB_API_ENTRY void XTB_API_CALL xtb_loadGFN1xTB(xtb_TEnvironment /* env */, xtb_TMolecule /* mol */, xtb_TCalculator /* calc */, char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; /// Load GFN2-xTB calculator extern XTB_API_ENTRY void XTB_API_CALL xtb_loadGFN2xTB(xtb_TEnvironment /* env */, xtb_TMolecule /* mol */, xtb_TCalculator /* calc */, char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; /// Load GFN-FF calculator extern XTB_API_ENTRY void XTB_API_CALL xtb_loadGFNFF(xtb_TEnvironment /* env */, xtb_TMolecule /* mol */, xtb_TCalculator /* calc */, char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; /// Add a solvation model to calculator (requires loaded parametrisation) extern XTB_API_ENTRY void XTB_API_CALL xtb_setSolvent(xtb_TEnvironment /* env */, xtb_TCalculator /* calc */, char* /* solvent */, int* /* state */, double* /* temp */, int* /* grid */) XTB_API_SUFFIX__VERSION_1_0_0; /// Unset the solvation model extern XTB_API_ENTRY void XTB_API_CALL xtb_releaseSolvent(xtb_TEnvironment /* env */, xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0; /// Add a external charge potential to calculator (only supported in GFN1/2-xTB) extern XTB_API_ENTRY void XTB_API_CALL xtb_setExternalCharges(xtb_TEnvironment /* env */, xtb_TCalculator /* calc */, int* /* n */, int* /* numbers [n] */, double* /* charges [n] */, double* /* positions [n][3] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Unset the external charge potential extern XTB_API_ENTRY void XTB_API_CALL xtb_releaseExternalCharges(xtb_TEnvironment /* env */, xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0; /// Set numerical accuracy of calculator in the range of 1000 to 0.0001 extern XTB_API_ENTRY void XTB_API_CALL xtb_setAccuracy(xtb_TEnvironment /* env */, xtb_TCalculator /* calc */, double /* accuracy */) XTB_API_SUFFIX__VERSION_1_0_0; /// Set maximum number of iterations for self-consistent TB calculators extern XTB_API_ENTRY void XTB_API_CALL xtb_setMaxIter(xtb_TEnvironment /* env */, xtb_TCalculator /* calc */, int /* iterations */) XTB_API_SUFFIX__VERSION_1_0_0; /// Set electronic temperature for level filling in tight binding calculators in K extern XTB_API_ENTRY void XTB_API_CALL xtb_setElectronicTemp(xtb_TEnvironment /* env */, xtb_TCalculator /* calc */, double /* temperature */) XTB_API_SUFFIX__VERSION_1_0_0; /// Perform singlepoint calculation extern XTB_API_ENTRY void XTB_API_CALL xtb_singlepoint(xtb_TEnvironment /* env */, xtb_TMolecule /* mol */, xtb_TCalculator /* calc */, xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0; /* * Calculation results **/ /// Create new singlepoint results object extern XTB_API_ENTRY xtb_TResults XTB_API_CALL xtb_newResults(void) XTB_API_SUFFIX__VERSION_1_0_0; /// Delete singlepoint results object extern XTB_API_ENTRY void XTB_API_CALL xtb_delResults(xtb_TResults* /* res */) XTB_API_SUFFIX__VERSION_1_0_0; /// Create copy from a singlepoint results object extern XTB_API_ENTRY xtb_TResults XTB_API_CALL xtb_copyResults(xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for energy in Hartree extern XTB_API_ENTRY void XTB_API_CALL xtb_getEnergy(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* energy */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for gradient in Hartree / Bohr extern XTB_API_ENTRY void XTB_API_CALL xtb_getGradient(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for pc gradient in Hartree / Bohr extern XTB_API_ENTRY void XTB_API_CALL xtb_getPCGradient(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for virial in Hartree extern XTB_API_ENTRY void XTB_API_CALL xtb_getVirial(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* virial [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for dipole in e Bohr extern XTB_API_ENTRY void XTB_API_CALL xtb_getDipole(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* dipole [3] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for partial charges in e extern XTB_API_ENTRY void XTB_API_CALL xtb_getCharges(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* charges [natoms] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for bond orders extern XTB_API_ENTRY void XTB_API_CALL xtb_getBondOrders(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* wbo [natoms][natoms] */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for the number of basis functions extern XTB_API_ENTRY void XTB_API_CALL xtb_getNao(xtb_TEnvironment /* env */, xtb_TResults /* res */, int* /* nao */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for orbital energies in Hartree [nao] extern XTB_API_ENTRY void XTB_API_CALL xtb_getOrbitalEigenvalues(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* emo */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for occupation numbers [nao] extern XTB_API_ENTRY void XTB_API_CALL xtb_getOrbitalOccupations(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* focc */) XTB_API_SUFFIX__VERSION_1_0_0; /// Query singlepoint results object for orbital coefficients [nao][nao] extern XTB_API_ENTRY void XTB_API_CALL xtb_getOrbitalCoefficients(xtb_TEnvironment /* env */, xtb_TResults /* res */, double* /* c */) XTB_API_SUFFIX__VERSION_1_0_0; #ifdef __cplusplus } #endif xtb-6.7.1/man/000077500000000000000000000000001465000664200131005ustar00rootroot00000000000000xtb-6.7.1/man/Makefile000066400000000000000000000055661465000664200145540ustar00rootroot00000000000000#!/bin/make -f TXT := RELEASE_NOTES ## 1 Executable programs or shell commands TXT1 := dftd4 cosmosolv cosmothermrd thermo xtb ## 2 System calls TXT2 := ## 3 Library calls (functions within program libraries) TXT3 := thermo distort ## 4 Special files (usually found in /dev) TXT4 := ## 5 File formats and conventions eg /etc/passwd TXT5 := ## 6 Games TXT6 := ## 7 Miscellaneous (including macro packages and conventions) ## here we place all benchmarks in our arsenal TXT7 := xcontrol #MAN7 += ACONF ADIM6 AHB21 AL2X6 ALK8 ALKBDE10 Amino20x4 #MAN7 += BH76 BH76RC BHDIV10 BHPERI BHROT27 BSR36 BUT14DIOL #MAN7 += Bühl-3d Bühl-4d Bühl-5d #MAN7 += C15 C60ISO CARBHB12 CDIE20 CHB6 #MAN7 += DARC DC13 DIPCS10 #MAN7 += FH51 #MAN7 += G21EA G21IP G2RC GrubbsII #MAN7 += HAL59 HEAVY28 HEAVYSB11 HMGB11 #MAN7 += ICONF IDISP IL16 IL-2013 INV24 ISO34 ISOL24 #MAN7 += LMGB35 #MAN7 += MB16-43 MCONF MOR41 #MAN7 += NBPRC NCIBLIND10 #MAN7 += PA26 PArel PCONF21 PNICO23 PX13 #MAN7 += RC21 RG18 RSE43 R160x6 #MAN7 += S22 S22x5 S66 S66x8 S30L SCONF SIE4x4 #MAN7 += TAUT15 TOMC6 #MAN7 += UPU23 #MAN7 += W4-11 WATER27 WCPT18 WCCR10 #MAN7 += YBDE18 #MAN7 += X40x10 MAN1 := $(patsubst %,man1/%.1,$(TXT1)) MAN2 := $(patsubst %,man2/%.2,$(TXT2)) MAN3 := $(patsubst %,man3/%.3,$(TXT3)) MAN4 := $(patsubst %,man4/%.4,$(TXT4)) MAN5 := $(patsubst %,man5/%.5,$(TXT5)) MAN6 := $(patsubst %,man6/%.6,$(TXT6)) MAN7 := $(patsubst %,man7/%.7,$(TXT7)) MAN := $(MAN1) MAN += $(MAN2) MAN += $(MAN3) MAN += $(MAN4) MAN += $(MAN5) MAN += $(MAN6) MAN += $(MAN7) PDF := $(patsubst %,%.1.pdf,$(TXT1)) PDF += $(patsubst %,%.2.pdf,$(TXT2)) PDF += $(patsubst %,%.3.pdf,$(TXT3)) PDF += $(patsubst %,%.4.pdf,$(TXT4)) PDF += $(patsubst %,%.5.pdf,$(TXT5)) PDF += $(patsubst %,%.6.pdf,$(TXT6)) PDF += $(patsubst %,%.7.pdf,$(TXT7)) HTML := $(patsubst %,%.1.html,$(TXT1)) HTML += $(patsubst %,%.2.html,$(TXT2)) HTML += $(patsubst %,%.3.html,$(TXT3)) HTML += $(patsubst %,%.4.html,$(TXT4)) HTML += $(patsubst %,%.5.html,$(TXT5)) HTML += $(patsubst %,%.6.html,$(TXT6)) HTML += $(patsubst %,%.7.html,$(TXT7)) vpath %.txt . .PHONY: all all: $(MAN) $(PDF) $(HTML) ASCIIDOC := asciidoc A2X := a2x ASCIIFLAGS := --doctype manpage --format manpage DBLATEX := dblatex DBLATEXFLAGS := --style simple $(HTML): %.html: %.txt $(ASCIIDOC) $(ASCIIDOCFLAGS) --backend html $< $(PDF): %.pdf: %.xml $(DBLATEX) $(DBLATEXFLAGS) $< %.xml: %.txt $(ASCIIDOC) $(ASCIIDOCFLAGS) --backend docbook $< $(MAN1): man1/%.1: %.1.txt $(A2X) $(ASCIIFLAGS) -D man1 $< $(MAN2): man2/%.2: %.2.txt $(A2X) $(ASCIIFLAGS) -D man2 $< $(MAN3): man3/%.3: %.3.txt $(A2X) $(ASCIIFLAGS) -D man3 $< $(MAN4): man4/%.4: %.4.txt $(A2X) $(ASCIIFLAGS) -D man4 $< $(MAN5): man5/%.5: %.5.txt $(A2X) $(ASCIIFLAGS) -D man5 $< $(MAN6): man6/%.6: %.6.txt $(A2X) $(ASCIIFLAGS) -D man6 $< $(MAN7): man7/%.7: %.7.txt $(A2X) $(ASCIIFLAGS) -D man7 $< .PHONY: clean clean: $(RM) $(MAN1) $(MAN7) xtb-6.7.1/man/xcontrol.7.adoc000066400000000000000000000561121465000664200157520ustar00rootroot00000000000000XCONTROL(7) =========== :doctype: manpage NAME ---- xcontrol - instruction file for `xtb(1)` version 6.0 and newer SYNOPSIS -------- xtb -I,--input *xcontrol* 'FILE' DESCRIPTION ----------- The `xcontrol(7)` instruction set is the successor of the set-block present in `xtb(1)` version 5.8 and earlier. The used instruction set is similar to the data groups in Turbomole or the detailed input structure of ORCA. Every instruction is started by a flag (`$`) and terminated by the next flag. A instruction is only valid if the flag is in the first column, the instruction name is the rest of the register. A valid instruction opens its blocks with its own options, every option is a key-value pair. There are two kind of instructions, logical and groups. Logical instructions toggle a specific operation and cannot contain a option block while group instructions only open the option block without any further actions. A special instruction is the end instruction which is optional, as EOF is a valid alternative in this implementation. It should be noted that `xtb(1)` is able to produce `xcontrol(7)` instructions by itself. You can tell `xtb(1)` by *--copy* to save you original instructions, note that this implementation will strip all comments while copying (print what you see, not what you read), to aid debugging. $fit ~~~~ logical instruction to set `xtb(1)` in `mfit(1)` compatibility mode and prints out further informations. This is a pure development feature and therefore should be absent in every productive run. $samerand ~~~~~~~~~ logical instruction to initialize the random number generator with the same sequence $chrg 'int' ~~~~~~~~~~~ set the charge of the molecule $spin 'int' ~~~~~~~~~~~ set Nalpha-Nbeta of the molecule $cma ~~~~ shifts molecule to center of mass and transforms cartesian coordinates into the coordinate system of the principle axis (not affected by `isotopes'-file). $constrain ~~~~~~~~~~ NOTE: This data group refers to constraining the gradient by appling potentials. Exact fixing is done with the fix data group. *force constant*='real':: force constant for constraining potential *all bonds*='bool':: generate potentials to constrain the length of all bonds *all angles*='bool':: generate potentials to constrain all bond angles *all torsions*='bool':: generate potentials to constrain the angles of all torsions *elements*: 'symbol'|'number',...:: constrains all elements of the same type, the atom type is determined by the ordinal number or the element symbol *atoms*: 'list',...:: constrains the atom positions of all atoms in 'list'. Needs at least two atoms since potential is applied on all atoms in 'list'. *distance*: 'i','j',auto|'real':: constrain the distance between atom 'i' and 'j' to the actual length (auto) or the value 'real', which has to be given in Ångström. *angle*: 'i','j','k',auto|'real':: constrain the angle between atom 'i', 'j' and 'k' to the actual length (auto) or the value 'real', which has to be given in degrees. *dihedral*: 'i','j','k','l',auto|'real':: constrain the angle between atom 'i', 'j', 'k' and 'l' to the actual length (auto) or the value 'real', which has to be given in degrees. *center*: 'real','int':: implemented and documented as in xtb 5.8, might use fragment1 information from split instruction. *cma[ interface]*: auto|'real':: implemented and documented as in xtb 5.8, might use fragment1/fragment2 information from split instruction. *z*: 'real':: implemented and documented as in xtb 5.8, might use fragment1 information from split instruction. $cube ~~~~~ *step*='real':: grid spacing for cube file *pthr*='real':: density matrix neglect threshold *boff*='real':: grid boundary offset (default: 3.0) *cal*='int':: =1 switches on cube-file output (=0 means writing molden file instead, -1=do nothing) $embedding ~~~~~~~~~~ *at*='int':: default atom type for point charges *es*='bool':: use isotropic electrostatic with point charges /////////////////////////////////////////////////////////////////////////// *aes*='bool':: use anisotropic (=multipole) electrostatics with point charges *disp*='bool':: make dispersion dependent on external point charges (only D4) *dipm*='bool':: use external dipole moments (requires aes=true) *qp*='bool':: use external quadrupole moments (requires aes=true) *cn*='bool':: use external coordination numbers for dispersion embedding *atm*='bool':: calculate non-additive dispersion with external polarizibilties /////////////////////////////////////////////////////////////////////////// *input*='file':: point charges are read from 'file' (default: 'pcharge'), format is: 'q' 'x' 'y' 'z' ['iat'|'gam'], where 'q' is the partial charges, 'xyz' are the position of the partial charge in bohr and 'iat' is the ordinal number of the atom. The corresponding gam-Parameter of the element will be used in the potential. Alternatively the 'gam' value can be given directly as fifth argument, to simulate point charges provide a huge value for 'gam'. *gradient*='file:: gradient of the point charges is written to 'file' (default: 'pcgrad') $external ~~~~~~~~~ *mopac bin*='STRING':: path to `mopac(1)` binary, will search `PATH` variable for binary if not set *mopac input*='STRING':: input string used for `mopac(1)` calculation, make sure it generates an aux file for `xtb(1)` to read in. *mopac file*='STRING':: name of the `mopac(1)` input file *orca bin*='STRING':: path to `orca(1)` binary, will search `PATH` variable for binary if not set *orca input line*='STRING':: input string used for `orca(1)` calculation, will use engrad runtyp by default *orca input file*='STRING':: name of the `orca(1)` input file *turbodir*='STRING':: path to your Turbomole directory (usually found in `TURBODIR` or `TURBOIMG` variable) $fix ~~~~ NOTE: the fix group refers to exact fixing. For geometry optimizations the gradient is set to zero, while for Hessians no displacements are calculated. Constraining with external potentials is done by the constrain data group. *elements*: 'symbol'|'number',...:: fixes all elements of the same type, the atom type is determined by the ordinal number or the element symbol. This is automatically deactivated for molecular dynamics since it leads to instabilities. *atoms*: 'list',...:: fixes all atoms in 'list' by setting the gradient to zero. This is automatically deactivated for molecular dynamics since it leads to instabilities. *freeze frequency*='real':: diagonal element used for freezing atoms in numerical Hessian calculation *freeze*: 'list',...:: freezes all atoms in 'list' for hessian calculation *shake*: 'i','j',...:: use SHAKE to constrain the atompair 'ij' in molecular dynamics. $gbsa ~~~~~ *solvent*='string':: solvent for the generalized born (GB) model with solvent accessable surface area (SASA), requires `.param_gbsa.solvent` in `XTBPATH`. Does not activate GBSA (use commandline). *ion_st*='real':: ion strength for salt screening in GBSA *ion_rad*='real':: ion radius for salt screening in GBSA *grid*='level':: changes the grid used for the surface accessable surface area (normal, tight, vtight, extreme are available). $gfn ~~~~ *method*='int':: version of the GFN Hamiltonian *dispscale*='real':: Scale dispersion energy of GFN-FF $hess ~~~~~ *sccacc*='real':: SCC accuracy level in Hessian runs *step*='real':: Cartesian displacement increment for numerical Hessian *scale*='real':: Scaling factor for the hessian elements (default: 1.0) *element mass*: 'int','real',...:: set mass of elements 'int' to 'real' *isotope*: 'int','real',... (6.1 only):: set mass of atom number 'int' to 'real' *modify mass*: 'int','real',... (6.1 only):: set mass of atom number 'int' to 'real' *scale mass*: 'int','real',... (6.1 only):: scale mass of atom number 'int' by 'real' $metadyn (6.1 only) ~~~~~~~~~~~~~~~~~~~ *save*='int':: maximal number of structures for rmsd criteria *kpush*='real',...:: scaling factor for rmsd criteria can be positive and negative *modify factor*='int','real',...:: replace the factor 'int' with 'real' *scale factor*='int','real',...:: scales the factor 'int' with 'real' *alp*='real':: width of the Gaussian potential used in the rmsd criteria *coord*='file':: external structures to initialize the rmsd criteria (xmol format required) *atoms*: 'list',...:: atoms to include in rmsd calculation, if not present all atoms are taken into account *rmsd*: 'real',...:: target rmsd for biased hessian runs in Ångström *bias input*='file':: read static bias from 'file', requires xyz format with factor and width of the potential in the comment line *bias atoms*: 'list',...:: atoms to include in static rmsd calculation, if not present all atoms are taken into account *bias elements*: 'id',...:: elements to include in static rmsd calculation, if not present all atoms are taken into account. Elements can be referenced by their element symbol or their atomic number. $md ~~~ *temp*='real':: MD thermostat/GBSA temperature *time*='real':: MD run time in ps *dump*='real':: dump structure in every 'dump' fs *sdump*='real':: dump structure as scoord. every 'sdump' fs *velo*='int':: set to 1 if dumps (trj file) should contain velocities *nvt*='int':: use thermostat (=1, =0 for NVE) *skip*='int':: skip interval in -mdav, -mdopt *step*='real':: MD time step in fs (automatically determined if < 0), could be 4-5 fs with shake =2, md_hmass=4 *hmass*='int':: increase hydrogen mass to this value in amu (at const. tot. mass) allowing large time steps (=0 off) *shake*='int':: shake on (=0: off which is default) for X-H bonds only (=1), *sccacc*='real':: SCC accuracy level in MD. Every 10th step the SCC is properly converged at sccconv=1.0. sccmd should be < 5 in critical cases, effects may show up as bad thermostating *forcewrrestart*='logical':: forces the writing of a restart file at each dump step $modef ~~~~~~ *n*='int':: of points along normal mode path scan *step*='real':: step lengths for scan (should be around 1 because its adjusted internally to mode mass and FC) *updat*='real':: update search mode with a fraction of the displacement at every step (0.0 means no update, 0.1-0.2 is a good choice) *local*='int':: use canonical normal modes (=0) or Pipek-Mezey localized ones (=1) *vthr*='real':: threshold up to which frequency modes are used for mode based conformer search (def. is 300) *prj*='int':: number of second mode which should be projected out in mode following (normally = 7 ie the TS mode which is fixed then) *mode*='int':: can set by --modef via cmdline $oniom ~~~~~~ *inner logs*='bool':: to print optimization log files for model region geometry (`high.inner_region.log` and `low.inner_region.log`) *derived k*='bool':: to calculate prefactor *k* and create jacobian dynamically (see more ) *ignore topo*='bool':: to bypass topology check when breaking bonds *outer*='bool':: to saturate outer region *silent*='bool':: to hide the execution runs of external software $opt ~~~~ *engine*='method':: method can be 'rf' for ANCopt (default), 'lbfgs' for L-ANCopt or 'inertial' for FIRE. *output*='file':: redirect output of optimization to 'file' *logfile*='file:: write optimization log to 'file' (default: xtbopt.log) *optlevel*='level':: convergence thresholds for the `ancopt(3)`: crude = -3, sloppy = -2, loose = -1, normal = 0, tight = 1, verytight = 2, extreme = 3 *microcycle*='int':: number of optimization cycles before new ANC are made (default=25) *maxcycle*='int':: total number of opt. cycles, 0 means automatically determined *hlow*='real':: lowest force constant in ANC generation (should be > 0.005) *maxdispl*='real':: maximum coordinate displacement in `ancopt(3)` *average conv*='bool':: average the energy and gradient before checking for convergence to accelerate numerically noisy potential energy surfaces (default: false). *s6*='real':: dispersion scaling in ANC generation *hessian*=lindh-d2|lindh|swart:: model hessian for generation of ANC used in optimization *kstretch*='real':: stretch force constant in model hessian *kbend*='real':: bend force constant in model hessian *ktorsion*='real':: torsion force constant in model hessian *koutofp*='real':: out-of-plain force constant to model hessian *kvdw*='real':: additional vdW-contribution (lindh|swart only) *kes*='real':: electrostatic contribution to model hessian by EEQ model *rcut*='real':: distance cutoff for bonds in model hessian *exact rf*='bool':: use better solver during the rational function optimization $path (6.1 only) ~~~~~~~~~~~~~~~~ *nrun*='int':: number of runs for pathfinder *nopt*='int':: number of points on the path to optimize *anopt*='int':: number of steps to optimize the points on the path *kpush*='real':: factor for RMSD criterium pushing away from the reactant structure *kpull*='real':: factor for RMSD criterium pulling towards the product structure *alp*='real':: width of the RMSD criterium *product*='file':: file name of the product structure $scan ~~~~~ *mode*=sequential|concerted:: scans all constraints at once (concerted) or after each other (sequential). in sequential mode the final value of the scanned constraint is kept in place. in concerted mode all steps for the scans have to be the same. *int*: 'start','end','steps':: where 'start' and 'end' are 'real' values and 'steps' is an integer value. Defines a scan along constraint *int* (which has to be defined before, of course), from 'start' to 'end' in a certain number of 'steps'. There is no limitation in the number of 'steps' as in 5.8. *name*: 'values'; 'start','end','steps':: defines the constrain *name* on which the scan is performed. See above and the the constrain group for more information, since *name* (e.g. *distance*) and 'values' (e.g. 'i','j','value') are handed internally to the constrain parser. NOTE: the scan parser will always terminate in error if the instruction could not be parsed correctly, while the constrain parser is able to skip instructions with wrong input by raising a warning. $scc ~~~~ *temp, etemp*='real':: electronic temperature for the Fermi smearing *broydamp*='real':: damping for the Broyden convergence accelerator *guess*=gasteiger|goedecker|sad:: different possible guess charges for GFN2-xTB SCC calculation *iterations, maxiterations*='int':: adjusts the number of SCC iterations in the first/last SCC calculation $split ~~~~~~ *fragment1*: 'list',... :: defines atoms belonging to fragment 1 *fragment2*: 'list',... :: defines atoms belonging to fragment 2 *fragment*: 'i','list',... :: defines atoms belonging to fragment 'i' $stm (6.1 only) ~~~~~~~~~~~~~~~ activate by $write/stm=true *broadening*='real' :: width of tip DOS energy broadening (eV) *current*='real' :: constant current value (arb.u.) *grid*='real' :: grid width (Bohr), half that value along Z *thr*='real' :: integral and density matrix neglect threshold *potential*='real' :: potential of tip vs. molecule, negative values let e flow from mol to tip i.e. occ space of mol is probed $symmetry ~~~~~~~~~ *desy*='real':: point group symmetrization threshold *maxat*='int':: point group determination skipped if # atoms > this value (i.e. desymaxat 0 switches it off) $thermo ~~~~~~~ *temp*='real':: temperature for thermostatistical calculation (default: 298.15 K) *imagthr*='real':: threshold for inverting imaginary frequencies for thermo in cm-1 (default: -20.0) *scale*='real':: scaling factor for frequencies in vibrational partition function (default: 1.0) *sthr*='real':: rotor cut-off (cm-1) in thermo (default: 50.0) $wall ~~~~~ *potential*=logfermi|polynomial:: sets kind of wall potential used (default: polynomial) *alpha*='int':: exponent of polynomial wall potential (default: 30) *beta*='real':: exponent of logfermi bias potential (default: 6.0) *autoscale*='real':: scales axis of automatic determined wall potentials by 'real' *axisshift*='real':: constant offset used in automatic dermined wall potential axis (default: 3.5) *temp*='real':: temperature of the logfermi wall (default: 300.0 K), wall energy of logfermi is multiplied with kT. *sphere*: auto|'real',all|'list',...:: set up a spherical wall potential for all or the atoms in 'list' with the radius 'real' or an automatical determined sphere radius *ellipsoid*: auto|'real',auto|'real',auto|'real',all|'list',...:: set up a ellipsoid wall potential for all or the atoms in 'list' with the radii 'real' or an automatical determined sphere radius If 'auto' is chosen for axes, sphere potential is applied, no ellipsoid!!! *sandwich*: auto|'real',all|'list',...:: set up a sandwich wall potential for all or the atoms in 'list' with the radius 'real' or an automatical determined sandwich radius in Bohr Only potential=logfermi ist available. diameter=2*radius+2*4A safety buffer $write ~~~~~~ *esp*='bool':: calculate and print electrostatic potential, this will create a data file and a cosmo file *gridfile*='file':: read gridpoints for ESP calculation from 'file'. *mos*='bool':: print molden file *lmo*='bool':: localize orbitals and print out LMO centers *density*='bool':: calculate density on a cube grid *spin population*='bool':: spin population analysis *spin density*='bool':: calculate spin density on a cube grid *fod*='bool':: calculate FOD on a cube grid (set electronic temperature to at least 12500 K) *wiberg*='bool':: calculate and print Wiberg bond order *dipole*='bool':: calculate and print dipole moment *charges*='bool':: print charges file *mulliken*='bool':: print mulliken population analysis *orbital energies*='bool':: print orbital energies and occupation numbers *stm*='bool':: creates an STM image of the molecule, see stm group (6.1 only) *geosum*='bool':: old style geometry summary *inertia*='bool':: geometry summary on moments on inertia and rotational constants (available with `--define`) *distances*='bool':: geometry summary on distances and bonds (available with `--define`) *angles*='bool':: geometry summary on angles (available with `--define`) *torsions*='bool':: geometry summary on dihedral angles and torsions (available with `--define`) *vib_normal_modes*='bool':: write normal modes as Turbomole vibrational modes data group *hessian.out*='bool':: write DFTB+ style hessian.out file containing the unprojected hessian LEGACY ~~~~~~ To ensure compatibility with older versions of the `xtb(1)` prior to version 6.0 a group instruction set is allowed which accepts the same syntax as the original set-block. Here we provide a list of set-block commands and their corresponding instructions in `xcontrol(7)`. NOTE: `xtb(1)` can read a set-block by itself and will print out a equivalent instruction set. This feature will be deprecated in future versions since the set-block is less flexible than `xcontrol(7)` and might be deactived without prior announcement! *broydamp*:: use *broydamp* in *scc* group instead *chrg, charge*:: use *chrg* logical instead *constrainallbo, constralltbo*:: currently not supported *constrainalltors, constralltors*:: currently not supported *constrain*:: use *constrain* group instead *constrainel*:: currently not supported *constrfc*:: use *force constant* in *constrain* group instead *constrxyz*:: use *atoms* in *fix* group instead *cube_cal*:: use *cal* in *cube* group instead *cube_pthr*:: use *pthr* in *cube* group instead *cube_step*:: use *step* in *cube* group instead *desymaxat*:: use *maxat* in *symmetry* group instead *desy*:: use *desy* in *symmetry* group instead *ellips*:: use *ellipsoid* in *wall* group instead *etemp*:: use *temp* in *scc* group instead *ex_open_HS*:: currently not supported *ex_open_LS*:: currently not supported *fit*:: use *fit* logical instead *fix*:: use *atoms* in *fix*/*constrain* group instead *fixfc*:: use *force constant* in *constrain* group instead *fragment1*:: use *fragment1* in *split* group instead *fragment2*:: use *fragment1* in *split* group instead *gbsa*:: use *solvent* in *gbsa* group instead *gfnver*:: use *version* in *gfn* group instead *hessa*:: currently not supported *hessf*:: use *freeze* in *fix* group instead *hlowopt*:: use *hlow* in *opt* group instead *ion_rad*:: use *ion_rad* in *gbas* group instead *ion_st*:: use *ion_st* in *gbsa* group instead *maxdispl*:: use *maxdipl* in *opt* group instead *maxopt*:: use *maxcycle* in *opt* group instead *mddumpxyz*:: use *dump* in *md* group instead *md_hmass*:: use *hmass* in *md* group instead *mdskip*:: use *skip* in *md* group instead *mdstep*:: use *step* in *md* group instead *mdtemp*:: use *temp* in *md* group instead *mdtime*:: use *time* in *md* group instead *microopt*:: use *mircocycle* in *opt* group instead *mode_local*:: use *local* in *modef* group instead *mode_n*:: use *n* in *modef* group instead *mode_prj*:: use *prj* in *modef group instead *mode_step*:: use *step* in *modef* group instead *mode_updat*:: use *updat* in *modef* group instead *mode_vthr*:: use *vthr* in *modef* group instead *nvt*:: use *nvt* in *md* group instead *optlev*:: use *optlevel* in *opt* group intead *orca_exe*:: currently not supported *orca_line*:: currently not supported *orca_mpi*:: currently not supported *restartmd, mdrestart*:: use *restart* in *md* group *runtyp*:: please use the commandline instead, might still work *s6opt*:: use *s6* in *opt* group instead *samerand*:: use *samerand* logical instead *scan*:: use *scan* group instead *scchess*:: use *sccacc* in *hess* group instead *sccmd*:: use *sccacc* in *md* group instead *shake*:: use *shake* in *md* group instead *sphere*:: use *sphere* in *sphere* group instead *springexp*:: use *springexp* in *fix* group instead *stephess*:: use *step* in *hess group instead *thermo_sthr*:: use *sthr* in *thermo* group instead *thermo*:: use *temp* in *thermo* group instead *uhf*:: use *uhf* logical instead *velodump*:: use *velo* in *md* group instead BUGS ---- Please report all bugs with an example input, `--copy` dump of internal settings and the used geometry, as well as the `--verbose` output to xtb@thch.uni-bonn.de RESOURCES --------- Main web site: http://grimme.uni-bonn.de/software/xtb COPYING ------- Copyright \(C) 2015-2020 S. Grimme. This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International (CC BY-SA 4.0). xtb-6.7.1/man/xtb.1.adoc000066400000000000000000000405451465000664200146740ustar00rootroot00000000000000XTB(1) ====== :doctype: manpage NAME ---- xtb - performs semiempirical quantummechanical calculations, for version 6.0 and newer SYNOPSIS -------- *xtb* ['OPTIONS'] 'FILE' ['OPTIONS'] DESCRIPTION ----------- The `xtb(1)` program performs semiempirical quantummechanical calculations. The underlying effective Hamiltonian is derived from density functional tight binding (DFTB). This implementation of the xTB Hamiltonian is currently compatible with the zeroth, first and second level parametrisation for geometries, frequencies and non-covalent interactions (GFN) as well as with the ionisation potential and electron affinity (IPEA) parametrisation of the GFN1 Hamiltonian. The generalized born (GB) model with solvent accessable surface area (SASA) is also available in this version. Ground state calculations for the simplified Tamm-Dancoff approximation (sTDA) with the vTB model are currently not implemented. GEOMETRY INPUT ~~~~~~~~~~~~~~ The wide variety of input formats for the geometry are supported by using the mctc-lib. Supported formats are: - Xmol/xyz files (xyz, log) - Turbomole's coord, riper's periodic coord (tmol, coord) - DFTB+ genFormat geometry inputs as cluster, supercell or fractional (gen) - VASP's POSCAR/CONTCAR input files (vasp, poscar, contcar) - Protein Database files, only single files (pdb) - Connection table files, molfile (mol) and structure data format (sdf) - Gaussian's external program input (ein) - JSON input with `qcschema_molecule` or `qcschema_input` structure (json) - FHI-AIMS' input files (geometry.in) - Q-Chem molecule block inputs (qchem) For a full list visit: https://grimme-lab.github.io/mctc-lib/page/index.html `xtb(1)` reads additionally `.CHRG` and `.UHF` files if present. INPUT SOURCES ------------- `xtb(1)` gets its information from different sources. The one with highest priority is the commandline with all allowed flags and arguments described below. The secondary source is the `xcontrol(7)` system, which can in principle use as many input files as wished. The `xcontrol(7)` system is the successor of the set-block as present in version 5.8.2 and earlier. This implementation of `xtb(1)` reads the `xcontrol(7)` from two of three possible sources, the local xcontrol file or the 'FILE' used to specify the geometry and the global configuration file found in the `XTBPATH`. OPTIONS ------- *-c, --chrg* 'INT':: specify molecular charge as 'INT', overrides `.CHRG` file and `xcontrol` option *-c, --chrg* 'INT:INT':: specify charges for 'inner region:outer region' for `oniom` calculation, overrides `.CHRG` file and `xcontrol` option *-u, --uhf* 'INT':: specify number of unpaired electrons as 'INT', overrides `.UHF` file and `xcontrol` option *--gfn* 'INT':: specify parametrisation of GFN-xTB (default = 2) *--gfnff, --gff* :: specify parametrisation of GFN-FF *--tblite* :: use tblite library as implementation for xTB --ceh* :: calculate CEH (Charge-Extended Hückel model) charges and write them to ceh.charges file *--ptb* :: performs single-point calculation with the density tight-binding method PTB. Provides electronic structure and properties, such as, e.g., atomic charges, bond orders, and dipole moments, but does not provide any energy-related properties, such as, e.g., total energy, nuclear gradients, or vibrational frequencies. *--spinpol*:: enables spin-polarization for xTB methods (tblite required) *--oniom* 'METHOD' 'LIST':: use subtractive embedding via ONIOM method. 'METHOD' is given as `high:low` where `high` can be 'orca', 'turbomole', 'gfn2', 'gfn1', or 'gfnff' and `low` can be 'gfn2', 'gfn1', or 'gfnff'. The inner region is given as comma-separated indices directly in the commandline or in a file with each index on a separate line. *--etemp, --temp* 'REAL':: electronic temperature for SCC (default = 300K) *--esp* :: calculate electrostatic potential on VdW-grid *--stm* :: calculate STM image *-a, --acc* 'REAL':: accuracy for SCC calculation, lower is better (default = 1.0) *--iterations, --maxiterations* 'INT':: maximum number of SCC iterations per single point calculation (default = 250) *--vparam* 'FILE':: Parameter file for xTB calculation *--alpb* 'SOLVENT' ['STATE']:: analytical linearized Poisson-Boltzmann (ALPB) model, available solvents are 'acetone', 'acetonitrile', 'aniline', 'benzaldehyde', 'benzene', 'ch2cl2', 'chcl3', 'cs2', 'dioxane', 'dmf', 'dmso', 'ether', 'ethylacetate', 'furane', 'hexandecane', 'hexane', 'methanol', 'nitromethane', 'octanol', 'woctanol', 'phenol', 'toluene', 'thf', 'water'. The solvent input is not case-sensitive. The Gsolv reference state can be chosen as 'reference', 'bar1M', or 'gsolv' (default). *-g, --gbsa* 'SOLVENT' ['STATE']:: generalized born (GB) model with solvent accessable surface (SASA) model, available solvents are 'acetone', 'acetonitrile', 'benzene' (only GFN1-xTB), 'CH2Cl2', 'CHCl3', 'CS2', 'DMF' (only GFN2-xTB), 'DMSO', 'ether', 'H2O', 'methanol', 'n-hexane' (only GFN2-xTB), 'THF' and 'toluene'. The solvent input is not case-sensitive. The Gsolv reference state can be chosen as 'reference', 'bar1M', or 'gsolv' (default). *--cosmo* 'SOLVENT/EPSILON':: domain decomposition conductor-like screening model (ddCOSMO) available solvents are all solvents that are available for alpb. Additionally, the dielectric constant can be set manually or an ideal conductor can be chosen by setting epsilon to infinity. *--tmcosmo* 'SOLVENT/EPSILON':: same as --cosmo, but uses TM convention for writing the .cosmo files. *--cpcmx* 'SOLVENT':: extended conduction-like polarizable continuum solvation model (CPCM-X), available solvents are all solvents included in the Minnesota Solvation Database. *--cma* :: shifts molecule to center of mass and transforms cartesian coordinates into the coordinate system of the principle axis (not affected by `isotopes'-file). *--pop*:: requests printout of Mulliken population analysis *--molden*:: requests printout of molden file *--alpha* :: requests the extension of electrical properties to static molecular dipole polarizabilities *--raman* :: requests Raman spectrum calculation via combination of GFN2-xTB and PTB using the temperature 'REAL' (default 298.15 K) and the wavelength of the incident laser which must be given in nm 'REAL' (default 514 nm) *--dipole*:: requests dipole printout *--wbo*:: requests Wiberg bond order printout *--lmo*:: requests localization of orbitals *--fod*:: requests FOD calculation RUNTYPS ~~~~~~~ NOTE: You can only select *one* runtyp, only the first runtyp will be used from the program, use implemented composite runtyps to perform several operations at once. *--scc, --sp*:: performs a single point calculation *--vip*:: performs calculation of ionisation potential. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian. *--vea*:: performs calculation of electron affinity. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian. *--vipea*:: performs calculation of electron affinity and ionisation potential. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian. *--vfukui*:: performs calculation of Fukui indices. *--vomega*:: performs calculation of electrophilicity index. This needs the .param_ipea.xtb parameters and a GFN1 Hamiltonian. *--grad*:: performs a gradient calculation *-o, --opt* ['LEVEL']:: call `ancopt(3)` to perform a geometry optimization, levels from crude, sloppy, loose, normal (default), tight, verytight to extreme can be chosen *--hess*:: perform a numerical hessian calculation on input geometry *--ohess* ['LEVEL']:: perform a numerical hessian calculation on an `ancopt(3)` optimized geometry *--bhess* ['LEVEL']:: perform a biased numerical hessian calculation on an `ancopt(3)` optimized geometry *--md*:: molecular dynamics simulation on start geometry *--metadyn* ['int']:: meta dynamics simulation on start geometry, saving 'int' snapshots of the trajectory to bias the simulation *--omd*:: molecular dynamics simulation on `ancopt(3)` optimized geometry, a loose optimization level will be chosen *--metaopt* ['LEVEL']:: call `ancopt(3)` to perform a geometry optimization, then try to find other minimas by meta dynamics *--path* ['FILE']:: use meta dynamics to calculate a path from the input geometry to the given product structure *--reactor*:: experimental *--modef* 'INT':: modefollowing algorithm. 'INT' specifies the mode that should be used for the modefollowing. *--dipro* ['REAL']:: the dimer projection method for the calculation of electronic coupling integrals between two fragments. 'REAL' sets the threshold for nearly degenerate orbitals to still be considered (default = 0.1 eV). GENERAL ~~~~~~~ *-I, --input* 'FILE':: use 'FILE' as input source for `xcontrol(7)` instructions *--namespace* 'STRING':: give this `xtb(1)` run a namespace. All files, even temporary ones, will be named according to 'STRING' (might not work everywhere). *--[no]copy*:: copies the `xcontrol` file at startup (default = true) *--[no]restart*:: restarts calculation from `xtbrestart` (default = true) *-P, --parallel* 'INT':: number of parallel processes *--define*:: performs automatic check of input and terminate *--json*:: write xtbout.json file *--citation*:: print citation and terminate *--license*:: print license and terminate *-v, --verbose*:: be more verbose (not supported in every unit) *-s, --silent*:: clutter the screen less (not supported in every unit) *--ceasefiles*:: reduce the amount of output and files written (e.g. xtbtopo.mol) *--strict*:: turns all warnings into hard errors *-h, --help*:: show help page *--cut*:: create inner region for `oniom` calculation without performing any calcultion ENVIRONMENT VARIABLES --------------------- `xtb(1)` accesses a path-like variable to determine the location of its parameter files, you have to provide the `XTBPATH` variable in the same syntax as the system `PATH` variable. If this variable is not set, `xtb(1)` will try to generate the `XTBPATH` from the deprecated `XTBHOME` variable. In case the `XTBHOME` variable is not set it will be generated from the `HOME` variable. So in principle storing the parameter files in the users home directory is suffient but might lead to come cluttering. Since the `XTBHOME` variable is deprecated with version 6.0 and newer `xtb(1)` will issue a warning if `XTBHOME` is not part of the `XTBPATH` since the `XTBHOME` variable is not used in production runs. LOCAL FILES ----------- `xtb(1)` accesses a number of local files in the current working directory and also writes some output in specific files. Note that not all input and output files allow the *--namespace* option. INPUT ~~~~~ *.CHRG*:: molecular charge as 'int' *.UHF*:: Number of unpaired electrons as 'int' *mdrestart*:: contains restart information for MD, *--namespace* compatible. *pcharge*:: point charge input, format is 'real' 'real' 'real' 'real' ['int']. The first real is used as partial charge, the next three entries are the cartesian coordinates and the last is an optional atom type. Note that the point charge input is not affected by a CMA transformation. Also parallel Hessian calculations will fail due to I/O errors when using point charge embedding. *xcontrol*:: default input file in *--copy* mode, see `xcontrol(7)` for details, set by *--input*. *xtbrestart*:: contains restart information for SCC, *--namespace* compatible. OUTPUT ~~~~~~ *charges*:: contains Mulliken partial charges calculated in SCC *ceh.charges*:: contains CEH (Charge-Extended Hückel) charges *wbo*:: contains Wiberg bond order calculated in SCC, *--namespace* compatible. *energy*:: total energy in Turbomole format *gradient*:: geometry, energy and gradient in Turbomole format *hessian*:: contains the (not mass weighted) cartesian Hessian, *--namespace* compatible. *xtbtopo.mol*:: topology information written in molfile format. *xtbopt.xyz*, *xtbopt.coord*:: optimized geometry in the same format as the input geometry. *xtbhess.coord*:: distorted geometry if imaginary frequency was found *xtbopt.log*:: contains all structures obtained in the geometry optimization with the respective energy in the comment line in a XMOL formatted trajectory *xtbsiman.log*,*xtb.trj.'int'*:: trajectories from MD *scoord.'int'*:: coordinate dump of MD *fod.cub*:: FOD on a cube-type grid *spindensity.cub*:: spindensity on a cube-type grid *density.cub*:: density on a cube-type grid *molden.input*:: MOs and occupation for visualisation and sTDA-xTB calculations *pcgrad*:: gradient of the point charges *xtb_esp.cosmo*:: ESP fake cosmo output *xtb_esp_profile.dat*:: ESP histogramm data *vibspectrum*:: Turbomole style vibrational spectrum data group *g98.out*, *g98l.out*, *g98_canmode.out*, *g98_locmode.out*:: g98 fake output with normal or local modes *.tmpxtbmodef*:: input for mode following *coordprot.0*:: protonated species *xtblmoinfo*:: centers of the localized molecular orbitals *lmocent.coord*:: centers of the localized molecular orbitals *tmpxx*:: number of recommended modes for mode following *xtb_normalmodes*, *xtb_localmodes*:: binary dump for mode following TOUCH ~~~~~ *xtbmdok*:: generated by successful MD *.xtbok*:: generated after each successful `xtb(1)` run *.sccnotconverged*:: generated after failed SCC with printlevel=2 ////////////////// NAMING CONVENTIONS ------------------ ////////////////// WARNINGS -------- `xtb(1)` can generate the two types of warnings, the first warning section is printed immediately after the normal banner at startup, summing up the evaluation of all input sources (commandline, xcontrol, xtbrc). To check this warnings exclusively before running an expensive calculation a input check is implemented via the *--define* flag. Please, study this warnings carefully! After `xtb(1)` has evaluated the all input sources it immediately enters the production mode. Severe errors will lead to an abnormal termination which is signalled by the printout to STDERR and a non-zero return value (usually 128). All non-fatal errors are summerized in the end of the calculation in one block, right before the timing analysis. To aid the user to fix the problems generating these warnings a brief summary of each warning with its respective string representation in the output will be shown here: *ANCopt failed to converge the optimization*:: geometry optimization has failed to converge in the given number optimization cycles. This is not neccessary a problem if only a small number of cycles was given for the optimization on purpose. All further calculations are done on the last geometry of the optimization. *Hessian on incompletely optimized geometry!*:: This warning will be issued twice, once before the Hessian, calculations starts (it would otherwise take some time before this this warning could be detected) and in the warning block in the end. The warning will be generated if the gradient norm on the given geometry is higher than a certain threshold. EXIT STATUS ----------- *0*:: normal termination of `xtb(1)` *128*:: Failure (termination via error stop generates 128 as return value) BUGS ---- please report all bugs with an example input, `--copy` dump of internal settings and the used geometry, as well as the `--verbose` output to xtb@thch.uni-bonn.de RESOURCES --------- Main web site: http://grimme.uni-bonn.de/software/xtb COPYING ------- Copyright (C) 2017-2023 Stefan Grimme xtb 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. xtb 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 xtb. If not, see . xtb-6.7.1/meson.build000066400000000000000000000135761465000664200145030ustar00rootroot00000000000000# This file is part of xtb. # # Copyright (C) 2019-2020 Sebastian Ehlert # # xtb 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. # # xtb 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 xtb. If not, see . # extended tight binding program package project( 'xtb', 'fortran', 'c', version: '6.7.1', license: 'LGPL3-3.0-or-later', meson_version: '>=0.62.0', default_options: [ 'buildtype=debugoptimized', 'default_library=both', 'optimization=2', 'c_std=c11', ], ) install = not meson.is_subproject() install_modules = install and get_option('install_modules') commit = get_option('build_name') git = find_program('git', required: false) if git.found() git_commit = run_command(git, 'show', '-s', '--format=%h') if git_commit.returncode() == 0 commit = git_commit.stdout().strip() endif endif # We rely on the existence of Python since meson will need a Python interpreter to run, # this way we have a cross-platform way to obtain relevant data for our build. pymod = import('python') python = pymod.find_installation('python3', required: false) if not python.found() python = find_program('python3', 'python') endif # build a configuration data containing all the important data to propagate # it to the automatically generated files config = configuration_data({ 'name': meson.project_name(), 'description': 'Semiempirical Extended Tight-Binding Program Package', 'version': meson.project_version(), 'commit': commit, 'date': run_command(python, '-c', 'import datetime; print(datetime.date.today().strftime("%Y-%m-%d"))').stdout().strip(), 'author': run_command(python, '-c', 'import getpass; print(getpass.getuser())').stdout().strip(), 'origin': run_command(python, '-c', 'import socket; print(socket.gethostname())').stdout().strip(), 'prefix': get_option('prefix'), 'mandir': get_option('mandir'), 'bindir': get_option('bindir'), 'libdir': get_option('libdir'), 'includedir': get_option('includedir'), 'datadir': get_option('datadir')/meson.project_name(), }) configure_file( input: files('assets/templates/version.f90'), output: 'xtb_version.fh', configuration : config, ) ## ========================================== ## ## Configuration and dependencies ## ========================================== ## lib_deps = [] subdir('meson') ## ========================================== ## ## Sources ## ========================================== ## srcs = [] prog = [] main = [] subdir('src') srcs += 'symmetry/symmetry.f90' srcs += 'symmetry/symmetry_i.c' if get_option('nvtx') srcs += 'src/nvtx.f90' endif xtb_inc = meson.current_source_dir() / 'include' incdir = include_directories('include') # Build target xtb_lib = library( meson.project_name(), sources: srcs, version: meson.project_version(), dependencies: lib_deps, include_directories: incdir, install: install, fortran_args: [ '-DWITH_TBLITE=@0@'.format(tblite_dep.found() ? 1 : 0), '-DWITH_CPCMX=@0@'.format(cpx_dep.found() ? 1 : 0), ], link_language: 'fortran', ) xtb_dep = declare_dependency( link_with: xtb_lib, include_directories: [incdir, xtb_lib.private_dir_include()], dependencies: lib_deps, version: meson.project_version(), ) xtb_common = get_option('default_library') == 'both' ? xtb_lib.get_static_lib() : xtb_lib xtb_dep_static = declare_dependency( link_with: xtb_common, include_directories: [incdir, xtb_lib.private_dir_include()], dependencies: lib_deps, version: meson.project_version(), ) xtb_exe = executable( meson.project_name(), sources: prog, dependencies: xtb_dep_static, link_language: 'fortran', install: install, fortran_args: [ '-DWITH_TBLITE=@0@'.format(tblite_dep.found() ? 1 : 0), '-DWITH_CPCMX=@0@'.format(cpx_dep.found() ? 1 : 0), ], ) xtb_header = files('include/xtb.h') ## ========================================== ## ## INSTALL ## ========================================== ## if install install_headers(xtb_header) endif asciidoc = find_program('asciidoctor', required: false) if asciidoc.found() xtb_man = [] xtb_man += configure_file( command: [asciidoc, '-b', 'manpage', '@INPUT@', '-o', '@OUTPUT@'], input: files('man/xtb.1.adoc'), output: '@BASENAME@', ) xtb_man += configure_file( command: [asciidoc, '-b', 'manpage', '@INPUT@', '-o', '@OUTPUT@'], input: files('man/xcontrol.7.adoc'), output: '@BASENAME@', ) if install install_man(xtb_man) endif endif xtb_parameter_files = [ 'param_gfn0-xtb.txt', 'param_gfn2-xtb.txt', 'param_gfn1-xtb.txt', 'param_gfn1-si-xtb.txt', 'param_ipea-xtb.txt', '.param_gfnff.xtb', ] if install install_data(xtb_parameter_files) endif if install_modules xtb_objs = [] foreach file: srcs xtb_objs += '@0@.o'.format('_'.join(file.split('/'))) endforeach install_subdir(meson.current_build_dir()/'@0@@sta'.format(meson.project_name()), install_dir: 'include', strip_directory: true, exclude_files: xtb_objs) endif # additional misc. files if install subdir('assets') endif ## ========================================== ## ## TESTSUITE ## ========================================== ## # make sure the correct library is loaded xtbenv = environment() xtbenv.prepend('LD_LIBRARY_PATH', meson.current_build_dir()) xtbenv.prepend('PYTHONPATH', meson.current_source_dir() / 'python') xtbenv.set('XTBPATH', meson.current_source_dir()) # all tests are defined in a separate meson.build subdir('test') xtb-6.7.1/meson/000077500000000000000000000000001465000664200134465ustar00rootroot00000000000000xtb-6.7.1/meson/README.adoc000066400000000000000000000142771465000664200152460ustar00rootroot00000000000000= Building xtb with meson To build `xtb` from the source in this repository the https://mesonbuild.com[meson build system] can be used. For a decent Fortran support verson 0.51 of meson or newer is required to build `xtb`, additionally the default backend https://ninja-build.org/[ninja] is required with version 1.7 or newer. == Getting meson To install the meson build system first check your package manager for an up-to-date meson version, usually this will also install ninja as dependency. Alternatively you can install the latest version of meson and ninja with `pip` (or `pip3` depending on your system): [source,bash] ---- pip install meson ninja [--user] ---- If you prefer `conda` as a package manage you can install meson and ninja from the conda-forge channel. Make sure to select the conda-forge channel for searching packages. [source,bash] ---- conda config --add channels conda-forge conda install meson ninja ---- == Configure Intel Fortran build with MKL The recommended build for `xtb` is with Intel Parallel Studio using the Intel Fortran compiler and the Math Kernel Library as default backend. Precompiled, statically linked `xtb` binaries for Linux are provided at https://github.com/grimme-lab/xtb/releases/latest[release page]. The setup for the linear algebra backend defaults to MKL, therefore, only the compilers have to exported before configuring the build: [source,bash] ---- export FC=ifort CC=icc meson setup build --buildtype release --optimization 2 ---- After the configuration step the build can be performed with ninja: [source,bash] ---- ninja -C build ---- Note, ninja will by default use all the threads available on your system. If you share the build machine with others it might be helpful to reduce the number of concurrent jobs using the `-j` flag. == Configure GCC build with OpenBLAS `xtb` can also be compiled with GCC version 8 or later. For this example we additonally choose to change the linear algebra backend to OpenBLAS, if you have Intel Parallel Studio installed, you can leave out the last argument to get the MKL backend. [source,bash] ---- export FC=gfortran CC=gcc meson setup build --buildtype release --optimization 2 -Dlapack=openblas ---- To compile and run `xtb` with GCC 7 (especially 7.3.0) the source code has to be patched at several placed, for appropriate patches visit the https://github.com/grimme-lab/xtb-feedstock[conda-forge feedstock repository]. The build system will check if the OpenBLAS library provides LAPACK features as well, if this is not the case it will additionally search for LAPACK. If you are compiling `xtb` on Darwin platforms, ensure that GCC is the actual GCC and not clang. The build can be performed just like before: [source,bash] ---- ninja -C build ---- == Testing the build with meson After successfully building the `xtb` program ensure that it is working as expected. Run the testsuite with [source,bash] ---- ninja -C build test ---- All tests should pass, otherwise https://github.com/grimme-lab/xtb/issues/new/choose[open an issue]. == Installing `xtb` with meson To use `xtb` in production or to pack a release with precompiled binaries the project should be installed with ninja. The installation prefix defaults to `/usr/local` on Linux systems, you might want to adjust this first by configuring your build with [source,bash] ---- meson configure build --prefix $HOME/.local ---- To perform the actual installation run [source,bash] ---- ninja -C build install ---- Depending on the installation prefix and your user rights ninja might ask for the `root` access to perform the installation. === Advanced configuration of install destinations The installation uses the default install directories of the https://mesonbuild.com/Builtin-options.html[meson build system] To modify the behaviour configure meson with [source,bash] ---- meson build \ --prefix=/usr \ --bindir=bin \ --libdir=lib \ --includedir=include \ --datadir=share \ --mandir=man ---- This will result in a directory structure like [source] ---- usr ├── bin │   └── xtb ├── include │  └── xtb.h ├── lib │   ├── libxtb.a │   ├── libxtb.so -> libxtb.so.6 │   ├── libxtb.so.6 -> libxtb.so.6.3.2 │   ├── libxtb.so.6.3.2 │   └── pkgconfig │   └── xtb.pc └── share ├── man │   ├── man1 │   │   └── xtb.1 │   └── man7 │   └── xcontrol.7 ├── modules │   └── modulefiles │   └── xtb │   └── 6.3.2 └── xtb ├── param_gfn0-xtb.txt ├── param_gfn1-xtb.txt ├── param_gfn2-xtb.txt └── param_ipea-xtb.txt ---- == Optimization Level By default the compiler optimization should only use `-O2`, although the program can be safely compiled with `-O3` when using Intel compilers. It is known that binaries build with GCC on `-O3` will produce wrong results for certain systems. To adjust the optimization level to `-O3` use [source,bash] ---- meson configure build --optimization=3 ---- == Linear Algebra Backend When configuring the build the wanted linear algebra backend can be specified with [source,bash] ---- meson setup build -Dlapack=